From 833b8a9c856eba957eff1d295126b06c9e5879b6 Mon Sep 17 00:00:00 2001 From: chrisjonesbsu Date: Thu, 12 Oct 2023 11:27:51 -0600 Subject: [PATCH 01/61] droplet sim class --- flowermd/modules/surface_wetting.py | 134 ++++++++++++++++++++++++++++ 1 file changed, 134 insertions(+) create mode 100644 flowermd/modules/surface_wetting.py diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py new file mode 100644 index 00000000..4fba54ba --- /dev/null +++ b/flowermd/modules/surface_wetting.py @@ -0,0 +1,134 @@ +"""Module for simulating surface wetting.""" +import hoomd +import unyt as u + +from jankflow.base.simulation import Simulation +from jankflow.utils import HOOMDThermostats + + +class Surface: + """For creating an interface between two slabs. + + Parameters + ---------- + gsd_file : str + Path to gsd file of the slab. + interface_axis : tuple + Axis along which the interface is to be created. + The slab file is duplicated and translated along this axis. + gap : float, required + Distance (in simulation units) between the two slabs at the interface. + wall_sigma : float + Sigma parameter used for the wall potential when creating the slabs. + + """ + + def __init__(self, drop_gsd_file, surface_gsd_file, gap): + self.drop_gsd_file = drop_gsd_file + self.surface_gsd_file = surface_gsd_file + self.gap = gap + + def _build(self): + """Duplicates the slab and builds the interface.""" + pass + + +class DropletSimulation(Simulation): + """Simulation which creates a droplet.""" + + def __init__( + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="trajectory.gsd", + log_write_freq=1e3, + log_file_name="log.txt", + thermostat=HOOMDThermostats.MTTK, + ): + super(DropletSimulation, self).__init__( + initial_state=initial_state, + forcefield=forcefield, + r_cut=r_cut, + reference_values=reference_values, + dt=dt, + device=device, + seed=seed, + gsd_write_freq=gsd_write_freq, + gsd_file_name=gsd_file_name, + log_write_freq=log_write_freq, + log_file_name=log_file_name, + thermostat=thermostat, + ) + + def run_droplet( + self, + kT, + tau_kt, + shrink_steps, + expand_steps, + hold_steps, + shrink_period, + expand_period, + final_density, + ): + """Run droplet simulation.""" + # Shrink down to high density + self.run_update_volume( + n_steps=shrink_steps, + period=shrink_period, + kT=kT, + tau_kt=tau_kt, + final_density=1.4 * (u.g / (u.cm**3)), + write_at_start=True, + ) + # Expand back up to low density + self.run_update_volume( + n_steps=expand_steps, + period=expand_period, + kT=kT, + tau_kt=tau_kt, + final_density=final_density * (u.g / (u.cm**3)), + resize_filter=hoomd.filter.Null() + ) + # Run at low density + self.run_NVT(n_steps=hold_steps, kT=kT, tau_kt=tau_kt) + + +class WettingSimulation(Simulation): + """For simulating welding of an interface joint.""" + + def __init__( + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="weld.gsd", + log_write_freq=1e3, + log_file_name="sim_data.txt", + thermostat=HOOMDThermostats.MTTK, + ): + super(WettingSimulation, self).__init__( + initial_state=initial_state, + forcefield=forcefield, + r_cut=r_cut, + reference_values=reference_values, + dt=dt, + device=device, + seed=seed, + gsd_write_freq=gsd_write_freq, + gsd_file_name=gsd_file_name, + log_write_freq=log_write_freq, + log_file_name=log_file_name, + thermostat=thermostat, + ) From 3bda72e6488c1da6102b02d64a3c3b64dcd2bc0c Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 14 Nov 2023 19:45:50 +0000 Subject: [PATCH 02/61] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- flowermd/modules/surface_wetting.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index 4fba54ba..f0b0f37a 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -1,7 +1,6 @@ """Module for simulating surface wetting.""" import hoomd import unyt as u - from jankflow.base.simulation import Simulation from jankflow.utils import HOOMDThermostats @@ -94,7 +93,7 @@ def run_droplet( kT=kT, tau_kt=tau_kt, final_density=final_density * (u.g / (u.cm**3)), - resize_filter=hoomd.filter.Null() + resize_filter=hoomd.filter.Null(), ) # Run at low density self.run_NVT(n_steps=hold_steps, kT=kT, tau_kt=tau_kt) From 428bde7dacf37f05c48c44b255ec99380eca80f4 Mon Sep 17 00:00:00 2001 From: chrisjonesbsu Date: Tue, 14 Nov 2023 13:48:10 -0700 Subject: [PATCH 03/61] graphene inherits from Molecule --- flowermd/library/surfaces.py | 23 +++++++++++++++++------ 1 file changed, 17 insertions(+), 6 deletions(-) diff --git a/flowermd/library/surfaces.py b/flowermd/library/surfaces.py index 302b3365..0b8c2b7f 100644 --- a/flowermd/library/surfaces.py +++ b/flowermd/library/surfaces.py @@ -1,10 +1,13 @@ """Recipes to generate surfaces using mBuild.""" +import mbuild as mb from mbuild.compound import Compound from mbuild.lattice import Lattice +from flowermd.base import Molecule -class Graphene(Compound): + +class Graphene(Molecule): """Create a rectangular graphene layer or multiple layers. Parameters @@ -28,9 +31,14 @@ class Graphene(Compound): """ def __init__( - self, x_repeat, y_repeat, n_layers, periodicity=(True, True, False) + self, + x_repeat, + y_repeat, + n_layers, + force_field=None, + periodicity=(True, True, False), ): - super(Graphene, self).__init__(periodicity=periodicity) + surface = mb.Compound(periodicity=periodicity) spacings = [0.425, 0.246, 0.35] points = [[1 / 6, 0, 0], [1 / 2, 0, 0], [0, 0.5, 0], [2 / 3, 1 / 2, 0]] lattice = Lattice( @@ -38,9 +46,12 @@ def __init__( angles=[90, 90, 90], lattice_points={"A": points}, ) - carbon = Compound(name="C") + carbon = Compound(name="C", element="C") layers = lattice.populate( compound_dict={"A": carbon}, x=x_repeat, y=y_repeat, z=n_layers ) - self.add(layers) - self.freud_generate_bonds("C", "C", dmin=0.14, dmax=0.145) + surface.add(layers) + surface.freud_generate_bonds("C", "C", dmin=0.14, dmax=0.145) + super(Graphene, self).__init__( + compound=surface, num_mols=1, force_field=force_field + ) From cb3ef58b40d19163172265827aa526c005dc41ed Mon Sep 17 00:00:00 2001 From: chrisjonesbsu Date: Tue, 14 Nov 2023 14:34:58 -0700 Subject: [PATCH 04/61] complete doc stringsin Graphene, fix inconsistencies in doc strings of molecule.py --- flowermd/base/molecule.py | 18 +++++++++++++++--- flowermd/library/surfaces.py | 5 +++++ 2 files changed, 20 insertions(+), 3 deletions(-) diff --git a/flowermd/base/molecule.py b/flowermd/base/molecule.py index d493591a..76a20f76 100644 --- a/flowermd/base/molecule.py +++ b/flowermd/base/molecule.py @@ -31,7 +31,7 @@ class Molecule: Number of molecules to generate. force_field : flowermd.ForceField or a list of `hoomd.md.force.Force` objects, default=None - The force field to be applied to the molecule for parameterization. + The forcefield to be applied to the molecule for parameterization. Note that setting `force_field` does not actually apply the forcefield to the molecule. The forcefield in this step is mainly used for validation purposes. @@ -430,8 +430,12 @@ class Polymer(Molecule): The smiles string of the monomer to generate. file : str, default None The file path to the monomer to generate. - force_field : str, default None - The force field to apply to the molecule. + force_field : flowermd.ForceField or a list of + `hoomd.md.force.Force` objects, default=None + The forcefield to be applied to the molecule for parameterization. + Note that setting `force_field` does not actually apply the + forcefield to the molecule. The forcefield in this step is mainly + used for validation purposes. bond_indices: list, default None The indices of the atoms to bond. bond_length: float, default None @@ -502,6 +506,8 @@ class CoPolymer(Molecule): Class of the B-type monomer length : int, required The total number of monomers in the molecule + num_mols : int, required + Number of chains to generate. sequence : str, default None Manually define the sequence of 'A' and 'B' monomers. Leave as None if generating random sequences. @@ -509,6 +515,12 @@ class CoPolymer(Molecule): AB_ratio : float, default 0.50 The relative weight of A to B monomer types. Used when generating random sequences. + force_field : flowermd.ForceField or a list of + `hoomd.md.force.Force` objects, default=None + The forcefield to be applied to the molecule for parameterization. + Note that setting `force_field` does not actually apply the + forcefield to the molecule. The forcefield in this step is mainly + used for validation purposes. seed : int, default 24 Set the seed used when generating random sequences diff --git a/flowermd/library/surfaces.py b/flowermd/library/surfaces.py index 0b8c2b7f..501e85dc 100644 --- a/flowermd/library/surfaces.py +++ b/flowermd/library/surfaces.py @@ -18,6 +18,11 @@ class Graphene(Molecule): Number of times to repeat graphene lattice in the y-direciton. n_layers: int, optional, default 1 Number of times to repeat the complete layer in the normal direction. + force_field: force_field : flowermd.ForceField + The force field to be applied to the surface for paramaterizaiton. + Note that setting `force_field` does not actually apply the forcefield + to the molecule. The forcefield in this step is mainly used for + validation purposes. periodicity : tuple of bools, length=3, optional, default=(True, True, False) # noqa: E501 Whether the Compound is periodic in the x, y, and z directions. If None is provided, the periodicity is set to `(False, False, False)` From 568c01437c4f1a996c4675186715516f07c852dc Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 11:54:01 -0700 Subject: [PATCH 05/61] update class interface and add methods for surface snapshot and ff --- flowermd/modules/surface_wetting.py | 182 ++++++++++++++++++---------- 1 file changed, 121 insertions(+), 61 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index f0b0f37a..87a21c04 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -1,54 +1,114 @@ """Module for simulating surface wetting.""" import hoomd import unyt as u -from jankflow.base.simulation import Simulation -from jankflow.utils import HOOMDThermostats - - -class Surface: - """For creating an interface between two slabs. - - Parameters - ---------- - gsd_file : str - Path to gsd file of the slab. - interface_axis : tuple - Axis along which the interface is to be created. - The slab file is duplicated and translated along this axis. - gap : float, required - Distance (in simulation units) between the two slabs at the interface. - wall_sigma : float - Sigma parameter used for the wall potential when creating the slabs. - - """ - - def __init__(self, drop_gsd_file, surface_gsd_file, gap): - self.drop_gsd_file = drop_gsd_file - self.surface_gsd_file = surface_gsd_file +from gmso.external import to_gsd_snapshot, to_hoomd_forcefield + +from flowermd.base import Simulation +from flowermd.utils import HOOMDThermostats + + +class SurfaceDropletCreator: + + def __init__(self, surface, drop_snapshot, drop_ff, drop_ref_values, + box_height, gap): + """Create the snapshot and forces for the surface droplet simulation. + + Creates a new snapshot that combines the surface and droplet snapshots + by adding the droplet particles on top of the surface particles with + the correct spacing (i.e. gap) between the two. + Also combines the hoomd forces from the surface and droplet simulations, + and adds the forces for the pair interactions between the droplet and + surface particles. + + Droplet reference values are used as the reference to scale the mass, + energy and length values in the new snapshot. + + Parameters + ---------- + surface : flowermd.library.surfaces.Graphene, required + The surface to place the droplet on. + drop_snapshot : hoomd.snapshot.Snapshot or str, required + A snapshot of the droplet simulation, or a path + to a GSD file of the droplet simulation. + drop_ff : List of hoomd.md.force.Force, required + List of HOOMD force objects used in the droplet simulation. + drop_ref_values : dict, required + Dictionary of reference values for the droplet simulation. + box_height : unyt.unyt_quantity or float, required + The height of the simulation box. + gap : unyt.unyt_quantity or float, required + The gap between the droplet and the surface.' + + """ + + self.surface = surface + self.drop_snapshot = drop_snapshot + self.drop_ff = drop_ff + self.drop_ref_values = drop_ref_values + self.box_height = box_height self.gap = gap + # get surface snapshot and forces + self._surface_snapshot, self._surface_ref_values = \ + self._create_surface_snapshot() + self._surface_forces = self._create_surface_forces() + # scale surface ff based on droplet simulation reference values + self._scaled_surface_forces = self._scale_surface_ff() + # scale surface snapshot based on droplet simulation reference values + self._scaled_surface_snapshot = self._scale_surface_snapshot() + def _build(self): """Duplicates the slab and builds the interface.""" pass + def _create_surface_snapshot(self): + """Get the surface snapshot.""" + snap, refs = to_gsd_snapshot( + top=self.surface.gmso_molecule, + auto_scale=True, + base_units=None, + ) + return snap, refs + + def _create_surface_forces(self, surface_r_cut=2.5): + """Get the surface forces.""" + force_list = [] + ff, refs = to_hoomd_forcefield( + top=self.surface.gmso_molecule, + r_cut=surface_r_cut, + auto_scale=False, + base_units=None + ) + for force in ff: + force_list.extend(ff[force]) + return force_list + + def _scale_surface_ff(self): + """Scale the surface ff based on the droplet reference values.""" + pass + + def _scale_surface_snapshot(self): + """Scale the surface snapshot based on the droplet reference values.""" + pass + class DropletSimulation(Simulation): """Simulation which creates a droplet.""" def __init__( - self, - initial_state, - forcefield, - r_cut=2.5, - reference_values=dict(), - dt=0.0001, - device=hoomd.device.auto_select(), - seed=42, - gsd_write_freq=1e4, - gsd_file_name="trajectory.gsd", - log_write_freq=1e3, - log_file_name="log.txt", - thermostat=HOOMDThermostats.MTTK, + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="trajectory.gsd", + log_write_freq=1e3, + log_file_name="log.txt", + thermostat=HOOMDThermostats.MTTK, ): super(DropletSimulation, self).__init__( initial_state=initial_state, @@ -66,15 +126,15 @@ def __init__( ) def run_droplet( - self, - kT, - tau_kt, - shrink_steps, - expand_steps, - hold_steps, - shrink_period, - expand_period, - final_density, + self, + kT, + tau_kt, + shrink_steps, + expand_steps, + hold_steps, + shrink_period, + expand_period, + final_density, ): """Run droplet simulation.""" # Shrink down to high density @@ -83,7 +143,7 @@ def run_droplet( period=shrink_period, kT=kT, tau_kt=tau_kt, - final_density=1.4 * (u.g / (u.cm**3)), + final_density=1.4 * (u.g / (u.cm ** 3)), write_at_start=True, ) # Expand back up to low density @@ -92,7 +152,7 @@ def run_droplet( period=expand_period, kT=kT, tau_kt=tau_kt, - final_density=final_density * (u.g / (u.cm**3)), + final_density=final_density * (u.g / (u.cm ** 3)), resize_filter=hoomd.filter.Null(), ) # Run at low density @@ -103,19 +163,19 @@ class WettingSimulation(Simulation): """For simulating welding of an interface joint.""" def __init__( - self, - initial_state, - forcefield, - r_cut=2.5, - reference_values=dict(), - dt=0.0001, - device=hoomd.device.auto_select(), - seed=42, - gsd_write_freq=1e4, - gsd_file_name="weld.gsd", - log_write_freq=1e3, - log_file_name="sim_data.txt", - thermostat=HOOMDThermostats.MTTK, + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="weld.gsd", + log_write_freq=1e3, + log_file_name="sim_data.txt", + thermostat=HOOMDThermostats.MTTK, ): super(WettingSimulation, self).__init__( initial_state=initial_state, From d6063a41ae7dbf4491760e9789e31b6a3c11d7de Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 12:54:00 -0700 Subject: [PATCH 06/61] use droplet ref values to get surface snapshot and ff --- flowermd/modules/surface_wetting.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index 87a21c04..ba4af7d6 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -48,6 +48,7 @@ def __init__(self, surface, drop_snapshot, drop_ff, drop_ref_values, self.box_height = box_height self.gap = gap + self._drop_r_cut = self._get_drop_r_cut() # get surface snapshot and forces self._surface_snapshot, self._surface_ref_values = \ self._create_surface_snapshot() @@ -61,12 +62,16 @@ def _build(self): """Duplicates the slab and builds the interface.""" pass + def _get_drop_r_cut(self): + for force in self.drop_ff: + if isinstance(force, hoomd.md.pair.LJ): + return force.params[] def _create_surface_snapshot(self): """Get the surface snapshot.""" snap, refs = to_gsd_snapshot( top=self.surface.gmso_molecule, - auto_scale=True, - base_units=None, + auto_scale=False, + base_units=self.drop_ref_values, ) return snap, refs @@ -77,7 +82,7 @@ def _create_surface_forces(self, surface_r_cut=2.5): top=self.surface.gmso_molecule, r_cut=surface_r_cut, auto_scale=False, - base_units=None + base_units=self.drop_ref_values ) for force in ff: force_list.extend(ff[force]) From 356a0a7cb60918851cc0552940cb30aa187e48e8 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 13:15:14 -0700 Subject: [PATCH 07/61] get r_cut from droplet lj forcce --- flowermd/modules/surface_wetting.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index ba4af7d6..9e761b32 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -63,9 +63,12 @@ def _build(self): pass def _get_drop_r_cut(self): + """Find the r_cut value from the droplet LJ forces.""" for force in self.drop_ff: if isinstance(force, hoomd.md.pair.LJ): - return force.params[] + lj_r_cut = force.r_cut.values()[0] + return lj_r_cut + def _create_surface_snapshot(self): """Get the surface snapshot.""" snap, refs = to_gsd_snapshot( @@ -158,7 +161,6 @@ def run_droplet( kT=kT, tau_kt=tau_kt, final_density=final_density * (u.g / (u.cm ** 3)), - resize_filter=hoomd.filter.Null(), ) # Run at low density self.run_NVT(n_steps=hold_steps, kT=kT, tau_kt=tau_kt) From 43beef010cc72d4d05d7f287a50f4f5f0cb1aa98 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 13:17:05 -0700 Subject: [PATCH 08/61] update run_droplet params --- flowermd/modules/surface_wetting.py | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index 9e761b32..37dbcb37 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -135,21 +135,23 @@ def __init__( def run_droplet( self, - kT, - tau_kt, + shrink_kT, shrink_steps, - expand_steps, - hold_steps, shrink_period, + expand_kT, + expand_steps, expand_period, + hold_kT, + hold_steps, final_density, + tau_kt, ): """Run droplet simulation.""" # Shrink down to high density self.run_update_volume( n_steps=shrink_steps, period=shrink_period, - kT=kT, + kT=shrink_kT, tau_kt=tau_kt, final_density=1.4 * (u.g / (u.cm ** 3)), write_at_start=True, @@ -158,12 +160,12 @@ def run_droplet( self.run_update_volume( n_steps=expand_steps, period=expand_period, - kT=kT, + kT=expand_kT, tau_kt=tau_kt, final_density=final_density * (u.g / (u.cm ** 3)), ) # Run at low density - self.run_NVT(n_steps=hold_steps, kT=kT, tau_kt=tau_kt) + self.run_NVT(n_steps=hold_steps, kT=hold_kT, tau_kt=tau_kt) class WettingSimulation(Simulation): From ed52394eabdc932850321adac6ff0c4dee91c1ef Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 15 Nov 2023 20:18:03 +0000 Subject: [PATCH 09/61] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- flowermd/modules/surface_wetting.py | 92 +++++++++++++++-------------- 1 file changed, 47 insertions(+), 45 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index 37dbcb37..618e0b2a 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -8,9 +8,9 @@ class SurfaceDropletCreator: - - def __init__(self, surface, drop_snapshot, drop_ff, drop_ref_values, - box_height, gap): + def __init__( + self, surface, drop_snapshot, drop_ff, drop_ref_values, box_height, gap + ): """Create the snapshot and forces for the surface droplet simulation. Creates a new snapshot that combines the surface and droplet snapshots @@ -50,8 +50,10 @@ def __init__(self, surface, drop_snapshot, drop_ff, drop_ref_values, self._drop_r_cut = self._get_drop_r_cut() # get surface snapshot and forces - self._surface_snapshot, self._surface_ref_values = \ - self._create_surface_snapshot() + ( + self._surface_snapshot, + self._surface_ref_values, + ) = self._create_surface_snapshot() self._surface_forces = self._create_surface_forces() # scale surface ff based on droplet simulation reference values self._scaled_surface_forces = self._scale_surface_ff() @@ -85,7 +87,7 @@ def _create_surface_forces(self, surface_r_cut=2.5): top=self.surface.gmso_molecule, r_cut=surface_r_cut, auto_scale=False, - base_units=self.drop_ref_values + base_units=self.drop_ref_values, ) for force in ff: force_list.extend(ff[force]) @@ -104,19 +106,19 @@ class DropletSimulation(Simulation): """Simulation which creates a droplet.""" def __init__( - self, - initial_state, - forcefield, - r_cut=2.5, - reference_values=dict(), - dt=0.0001, - device=hoomd.device.auto_select(), - seed=42, - gsd_write_freq=1e4, - gsd_file_name="trajectory.gsd", - log_write_freq=1e3, - log_file_name="log.txt", - thermostat=HOOMDThermostats.MTTK, + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="trajectory.gsd", + log_write_freq=1e3, + log_file_name="log.txt", + thermostat=HOOMDThermostats.MTTK, ): super(DropletSimulation, self).__init__( initial_state=initial_state, @@ -134,17 +136,17 @@ def __init__( ) def run_droplet( - self, - shrink_kT, - shrink_steps, - shrink_period, - expand_kT, - expand_steps, - expand_period, - hold_kT, - hold_steps, - final_density, - tau_kt, + self, + shrink_kT, + shrink_steps, + shrink_period, + expand_kT, + expand_steps, + expand_period, + hold_kT, + hold_steps, + final_density, + tau_kt, ): """Run droplet simulation.""" # Shrink down to high density @@ -153,7 +155,7 @@ def run_droplet( period=shrink_period, kT=shrink_kT, tau_kt=tau_kt, - final_density=1.4 * (u.g / (u.cm ** 3)), + final_density=1.4 * (u.g / (u.cm**3)), write_at_start=True, ) # Expand back up to low density @@ -162,7 +164,7 @@ def run_droplet( period=expand_period, kT=expand_kT, tau_kt=tau_kt, - final_density=final_density * (u.g / (u.cm ** 3)), + final_density=final_density * (u.g / (u.cm**3)), ) # Run at low density self.run_NVT(n_steps=hold_steps, kT=hold_kT, tau_kt=tau_kt) @@ -172,19 +174,19 @@ class WettingSimulation(Simulation): """For simulating welding of an interface joint.""" def __init__( - self, - initial_state, - forcefield, - r_cut=2.5, - reference_values=dict(), - dt=0.0001, - device=hoomd.device.auto_select(), - seed=42, - gsd_write_freq=1e4, - gsd_file_name="weld.gsd", - log_write_freq=1e3, - log_file_name="sim_data.txt", - thermostat=HOOMDThermostats.MTTK, + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="weld.gsd", + log_write_freq=1e3, + log_file_name="sim_data.txt", + thermostat=HOOMDThermostats.MTTK, ): super(WettingSimulation, self).__init__( initial_state=initial_state, From c9c74045745f29b1c059caf192b0a352bc39438a Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 15:14:54 -0700 Subject: [PATCH 10/61] add function for combining lj forces --- flowermd/modules/surface_wetting.py | 105 +++++++++++++++++++++++++--- 1 file changed, 95 insertions(+), 10 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index 37dbcb37..0a4c38d3 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -1,5 +1,6 @@ """Module for simulating surface wetting.""" import hoomd +import numpy as np import unyt as u from gmso.external import to_gsd_snapshot, to_hoomd_forcefield @@ -53,10 +54,13 @@ def __init__(self, surface, drop_snapshot, drop_ff, drop_ref_values, self._surface_snapshot, self._surface_ref_values = \ self._create_surface_snapshot() self._surface_forces = self._create_surface_forces() - # scale surface ff based on droplet simulation reference values - self._scaled_surface_forces = self._scale_surface_ff() - # scale surface snapshot based on droplet simulation reference values - self._scaled_surface_snapshot = self._scale_surface_snapshot() + + # get droplet and surface particle types + self._all_particle_types = list( + set(self._surface_snapshot.particles.types + + self.drop_snapshot.particles.types)) + + self._combined_forces = self._combine_forces() def _build(self): """Duplicates the slab and builds the interface.""" @@ -91,13 +95,94 @@ def _create_surface_forces(self, surface_r_cut=2.5): force_list.extend(ff[force]) return force_list - def _scale_surface_ff(self): - """Scale the surface ff based on the droplet reference values.""" - pass + def _retrieve_forces(self, hoomd_force_list): + """Retrieve individual force objects from the hoomd force list.""" + force_dict = {} + for force in hoomd_force_list: + if isinstance(force, hoomd.md.pair.LJ): + force_dict['lj'] = force + elif isinstance(force, hoomd.md.long_range.pppm.Coulomb): + force_dict['coulomb'] = force + elif isinstance(force, hoomd.md.bond.Bond): + force_dict['bond'] = force + elif isinstance(force, hoomd.md.angle.Angle): + force_dict['angle'] = force + elif isinstance(force, hoomd.md.dihedral.Dihedral): + force_dict['dihedral'] = force + return force_dict - def _scale_surface_snapshot(self): - """Scale the surface snapshot based on the droplet reference values.""" - pass + def _combine_forces(self): + """Combine the surface and droplet forces.""" + combined_force_list = [] + + # retrieve individual force objects from the droplet and surface + # force lists + drop_forces_dict = self._retrieve_forces(self.drop_ff) + surface_forces_dict = self._retrieve_forces(self._surface_forces) + + # combine LJ forces + combined_force_list.append( + self._combine_lj(drop_forces_dict['lj'], surface_forces_dict['lj'])) + + # combine Coulomb forces + + # combine bond forces + + # combine angle forces + + # combine dihedral forces + + + return combined_force_list + + def _combine_lj(self, drop_lj, surface_lj, combining_rule='geometric'): + """Combine the droplet and surface LJ forces.""" + if combining_rule not in ['geometric', 'lorentz']: + raise ValueError("combining_rule must be 'geometric' or 'lorentz'") + + lj = drop_lj.copy() + + # add the surface LJ parameters to the droplet LJ parameters + for k, v in surface_lj.params.items(): + if k not in lj.params.keys(): + lj.params[k] = v + for k, v in surface_lj.r_cut.items(): + if k not in lj.r_cut.keys(): + lj.r_cut[k] = v + + # find new pairs and add them to the droplet LJ pairs + for drop_ptype in self.drop_snapshot.particles.types: + for surface_ptype in self._surface_snapshot.particles.types: + if (drop_ptype, surface_ptype) not in lj.params.keys() and \ + (surface_ptype, drop_ptype) not in lj.params.keys(): + epsilon = np.sqrt( + drop_lj.params[(drop_ptype, drop_ptype)]['epsilon'] * + surface_lj.params[(surface_ptype, surface_ptype)][ + 'epsilon'] + ) + if combining_rule == 'geometric': + sigma = np.sqrt( + drop_lj.params[(drop_ptype, drop_ptype)]['sigma'] * + surface_lj.params[(surface_ptype, surface_ptype)][ + 'sigma'] + ) + else: + # combining_rule == 'lorentz' + sigma = 0.5 * ( + drop_lj.params[(drop_ptype, drop_ptype)][ + 'sigma'] + + surface_lj.params[(surface_ptype, surface_ptype)][ + 'sigma'] + ) + + lj.params[(drop_ptype, surface_ptype)] = { + 'sigma': sigma, + 'epsilon': epsilon + } + lj.r_cut[(drop_ptype, surface_ptype)] = self._drop_r_cut + return lj + + def class DropletSimulation(Simulation): From 4129b2a1b44b5b66618f89f9aef281a1ea9734a2 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 15:16:40 -0700 Subject: [PATCH 11/61] fix formatting --- flowermd/modules/surface_wetting.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index 0a4c38d3..3ad3b2a8 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -132,7 +132,6 @@ def _combine_forces(self): # combine dihedral forces - return combined_force_list def _combine_lj(self, drop_lj, surface_lj, combining_rule='geometric'): @@ -171,7 +170,8 @@ def _combine_lj(self, drop_lj, surface_lj, combining_rule='geometric'): sigma = 0.5 * ( drop_lj.params[(drop_ptype, drop_ptype)][ 'sigma'] + - surface_lj.params[(surface_ptype, surface_ptype)][ + surface_lj.params[ + (surface_ptype, surface_ptype)][ 'sigma'] ) @@ -182,8 +182,6 @@ def _combine_lj(self, drop_lj, surface_lj, combining_rule='geometric'): lj.r_cut[(drop_ptype, surface_ptype)] = self._drop_r_cut return lj - def - class DropletSimulation(Simulation): """Simulation which creates a droplet.""" From 9c812d07e5859e980b2a3bc5b9fa735d271bba3f Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 15:34:33 -0700 Subject: [PATCH 12/61] fix formatting --- flowermd/modules/surface_wetting.py | 152 +++++++++++++++------------- 1 file changed, 80 insertions(+), 72 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index 3ad3b2a8..ea802829 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -9,9 +9,9 @@ class SurfaceDropletCreator: - - def __init__(self, surface, drop_snapshot, drop_ff, drop_ref_values, - box_height, gap): + def __init__( + self, surface, drop_snapshot, drop_ff, drop_ref_values, box_height, gap + ): """Create the snapshot and forces for the surface droplet simulation. Creates a new snapshot that combines the surface and droplet snapshots @@ -41,7 +41,6 @@ def __init__(self, surface, drop_snapshot, drop_ff, drop_ref_values, The gap between the droplet and the surface.' """ - self.surface = surface self.drop_snapshot = drop_snapshot self.drop_ff = drop_ff @@ -51,14 +50,19 @@ def __init__(self, surface, drop_snapshot, drop_ff, drop_ref_values, self._drop_r_cut = self._get_drop_r_cut() # get surface snapshot and forces - self._surface_snapshot, self._surface_ref_values = \ - self._create_surface_snapshot() + ( + self._surface_snapshot, + self._surface_ref_values, + ) = self._create_surface_snapshot() self._surface_forces = self._create_surface_forces() # get droplet and surface particle types self._all_particle_types = list( - set(self._surface_snapshot.particles.types + - self.drop_snapshot.particles.types)) + set( + self._surface_snapshot.particles.types + + self.drop_snapshot.particles.types + ) + ) self._combined_forces = self._combine_forces() @@ -89,7 +93,7 @@ def _create_surface_forces(self, surface_r_cut=2.5): top=self.surface.gmso_molecule, r_cut=surface_r_cut, auto_scale=False, - base_units=self.drop_ref_values + base_units=self.drop_ref_values, ) for force in ff: force_list.extend(ff[force]) @@ -100,15 +104,15 @@ def _retrieve_forces(self, hoomd_force_list): force_dict = {} for force in hoomd_force_list: if isinstance(force, hoomd.md.pair.LJ): - force_dict['lj'] = force + force_dict["lj"] = force elif isinstance(force, hoomd.md.long_range.pppm.Coulomb): - force_dict['coulomb'] = force + force_dict["coulomb"] = force elif isinstance(force, hoomd.md.bond.Bond): - force_dict['bond'] = force + force_dict["bond"] = force elif isinstance(force, hoomd.md.angle.Angle): - force_dict['angle'] = force + force_dict["angle"] = force elif isinstance(force, hoomd.md.dihedral.Dihedral): - force_dict['dihedral'] = force + force_dict["dihedral"] = force return force_dict def _combine_forces(self): @@ -122,7 +126,8 @@ def _combine_forces(self): # combine LJ forces combined_force_list.append( - self._combine_lj(drop_forces_dict['lj'], surface_forces_dict['lj'])) + self._combine_lj(drop_forces_dict["lj"], surface_forces_dict["lj"]) + ) # combine Coulomb forces @@ -134,9 +139,9 @@ def _combine_forces(self): return combined_force_list - def _combine_lj(self, drop_lj, surface_lj, combining_rule='geometric'): + def _combine_lj(self, drop_lj, surface_lj, combining_rule="geometric"): """Combine the droplet and surface LJ forces.""" - if combining_rule not in ['geometric', 'lorentz']: + if combining_rule not in ["geometric", "lorentz"]: raise ValueError("combining_rule must be 'geometric' or 'lorentz'") lj = drop_lj.copy() @@ -152,32 +157,35 @@ def _combine_lj(self, drop_lj, surface_lj, combining_rule='geometric'): # find new pairs and add them to the droplet LJ pairs for drop_ptype in self.drop_snapshot.particles.types: for surface_ptype in self._surface_snapshot.particles.types: - if (drop_ptype, surface_ptype) not in lj.params.keys() and \ - (surface_ptype, drop_ptype) not in lj.params.keys(): + if (drop_ptype, surface_ptype) not in lj.params.keys() and ( + surface_ptype, + drop_ptype, + ) not in lj.params.keys(): epsilon = np.sqrt( - drop_lj.params[(drop_ptype, drop_ptype)]['epsilon'] * - surface_lj.params[(surface_ptype, surface_ptype)][ - 'epsilon'] + drop_lj.params[(drop_ptype, drop_ptype)]["epsilon"] + * surface_lj.params[(surface_ptype, surface_ptype)][ + "epsilon" + ] ) - if combining_rule == 'geometric': + if combining_rule == "geometric": sigma = np.sqrt( - drop_lj.params[(drop_ptype, drop_ptype)]['sigma'] * - surface_lj.params[(surface_ptype, surface_ptype)][ - 'sigma'] + drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] + * surface_lj.params[(surface_ptype, surface_ptype)][ + "sigma" + ] ) else: # combining_rule == 'lorentz' sigma = 0.5 * ( - drop_lj.params[(drop_ptype, drop_ptype)][ - 'sigma'] + - surface_lj.params[ - (surface_ptype, surface_ptype)][ - 'sigma'] + drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] + + surface_lj.params[(surface_ptype, surface_ptype)][ + "sigma" + ] ) lj.params[(drop_ptype, surface_ptype)] = { - 'sigma': sigma, - 'epsilon': epsilon + "sigma": sigma, + "epsilon": epsilon, } lj.r_cut[(drop_ptype, surface_ptype)] = self._drop_r_cut return lj @@ -187,19 +195,19 @@ class DropletSimulation(Simulation): """Simulation which creates a droplet.""" def __init__( - self, - initial_state, - forcefield, - r_cut=2.5, - reference_values=dict(), - dt=0.0001, - device=hoomd.device.auto_select(), - seed=42, - gsd_write_freq=1e4, - gsd_file_name="trajectory.gsd", - log_write_freq=1e3, - log_file_name="log.txt", - thermostat=HOOMDThermostats.MTTK, + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="trajectory.gsd", + log_write_freq=1e3, + log_file_name="log.txt", + thermostat=HOOMDThermostats.MTTK, ): super(DropletSimulation, self).__init__( initial_state=initial_state, @@ -217,17 +225,17 @@ def __init__( ) def run_droplet( - self, - shrink_kT, - shrink_steps, - shrink_period, - expand_kT, - expand_steps, - expand_period, - hold_kT, - hold_steps, - final_density, - tau_kt, + self, + shrink_kT, + shrink_steps, + shrink_period, + expand_kT, + expand_steps, + expand_period, + hold_kT, + hold_steps, + final_density, + tau_kt, ): """Run droplet simulation.""" # Shrink down to high density @@ -236,7 +244,7 @@ def run_droplet( period=shrink_period, kT=shrink_kT, tau_kt=tau_kt, - final_density=1.4 * (u.g / (u.cm ** 3)), + final_density=1.4 * (u.g / (u.cm**3)), write_at_start=True, ) # Expand back up to low density @@ -245,7 +253,7 @@ def run_droplet( period=expand_period, kT=expand_kT, tau_kt=tau_kt, - final_density=final_density * (u.g / (u.cm ** 3)), + final_density=final_density * (u.g / (u.cm**3)), ) # Run at low density self.run_NVT(n_steps=hold_steps, kT=hold_kT, tau_kt=tau_kt) @@ -255,19 +263,19 @@ class WettingSimulation(Simulation): """For simulating welding of an interface joint.""" def __init__( - self, - initial_state, - forcefield, - r_cut=2.5, - reference_values=dict(), - dt=0.0001, - device=hoomd.device.auto_select(), - seed=42, - gsd_write_freq=1e4, - gsd_file_name="weld.gsd", - log_write_freq=1e3, - log_file_name="sim_data.txt", - thermostat=HOOMDThermostats.MTTK, + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="weld.gsd", + log_write_freq=1e3, + log_file_name="sim_data.txt", + thermostat=HOOMDThermostats.MTTK, ): super(WettingSimulation, self).__init__( initial_state=initial_state, From d5d95a78ab10755443825751de3200d9ad569407 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 16:13:23 -0700 Subject: [PATCH 13/61] add methods for combining bond, angle and dihedrals --- flowermd/modules/surface_wetting.py | 66 ++++++++++++++++++++++++----- 1 file changed, 56 insertions(+), 10 deletions(-) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting.py index ea802829..65ac5860 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting.py @@ -9,6 +9,8 @@ class SurfaceDropletCreator: + """Create a droplet on a surface.""" + def __init__( self, surface, drop_snapshot, drop_ff, drop_ref_values, box_height, gap ): @@ -107,11 +109,11 @@ def _retrieve_forces(self, hoomd_force_list): force_dict["lj"] = force elif isinstance(force, hoomd.md.long_range.pppm.Coulomb): force_dict["coulomb"] = force - elif isinstance(force, hoomd.md.bond.Bond): + elif isinstance(force, hoomd.md.bond.Harmonic): force_dict["bond"] = force - elif isinstance(force, hoomd.md.angle.Angle): + elif isinstance(force, hoomd.md.angle.Harmonic): force_dict["angle"] = force - elif isinstance(force, hoomd.md.dihedral.Dihedral): + elif isinstance(force, hoomd.md.dihedral.OPLS): force_dict["dihedral"] = force return force_dict @@ -126,20 +128,37 @@ def _combine_forces(self): # combine LJ forces combined_force_list.append( - self._combine_lj(drop_forces_dict["lj"], surface_forces_dict["lj"]) + self._combine_lj_forces( + drop_forces_dict["lj"], surface_forces_dict["lj"] + ) ) - # combine Coulomb forces - + # add Coulomb forces from droplet simulation if exists + if drop_forces_dict.get("coulomb"): + combined_force_list.append(drop_forces_dict["coulomb"]) # combine bond forces - + combined_force_list.append( + self._combine_bond_forces( + drop_forces_dict["bond"], surface_forces_dict["bond"] + ) + ) # combine angle forces - + combined_force_list.append( + self._combine_angle_forces( + drop_forces_dict["angle"], surface_forces_dict["angle"] + ) + ) # combine dihedral forces - + combined_force_list.append( + self._combine_dihedral_forces( + drop_forces_dict["dihedral"], surface_forces_dict["dihedral"] + ) + ) return combined_force_list - def _combine_lj(self, drop_lj, surface_lj, combining_rule="geometric"): + def _combine_lj_forces( + self, drop_lj, surface_lj, combining_rule="geometric" + ): """Combine the droplet and surface LJ forces.""" if combining_rule not in ["geometric", "lorentz"]: raise ValueError("combining_rule must be 'geometric' or 'lorentz'") @@ -190,6 +209,33 @@ def _combine_lj(self, drop_lj, surface_lj, combining_rule="geometric"): lj.r_cut[(drop_ptype, surface_ptype)] = self._drop_r_cut return lj + def _combine_bond_forces(self, drop_bond, surface_bond): + """Combine the droplet and surface bond forces.""" + bond = drop_bond.copy() + # add the surface bond parameters to the droplet bond parameters + for k, v in surface_bond.params.items(): + if k not in bond.params.keys(): + bond.params[k] = v + return bond + + def _combine_angle_forces(self, drop_angle, surface_angle): + """Combine the droplet and surface angle forces.""" + angle = drop_angle.copy() + # add the surface angle parameters to the droplet angle parameters + for k, v in surface_angle.params.items(): + if k not in angle.params.keys(): + angle.params[k] = v + return angle + + def _combine_dihedral_forces(self, drop_dihedral, surface_dihedral): + """Combine the droplet and surface dihedral forces.""" + dihedral = drop_dihedral.copy() + # add the surface dihedral parameters to the droplet dihedral parameters + for k, v in surface_dihedral.params.items(): + if k not in dihedral.params.keys(): + dihedral.params[k] = v + return dihedral + class DropletSimulation(Simulation): """Simulation which creates a droplet.""" From e40d5031f4125a98933d0f0f3d981d91113ed48c Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 15 Nov 2023 16:47:52 -0700 Subject: [PATCH 14/61] move module files into separate directories --- flowermd/modules/__init__.py | 7 +- flowermd/modules/surface_wetting/__init__.py | 6 + .../{ => surface_wetting}/surface_wetting.py | 149 +----------------- flowermd/modules/surface_wetting/utils.py | 143 +++++++++++++++++ flowermd/modules/welding/__init__.py | 2 + flowermd/modules/{ => welding}/utils.py | 0 flowermd/modules/{ => welding}/welding.py | 0 flowermd/tests/modules/test_weld.py | 2 +- 8 files changed, 161 insertions(+), 148 deletions(-) create mode 100644 flowermd/modules/surface_wetting/__init__.py rename flowermd/modules/{ => surface_wetting}/surface_wetting.py (50%) create mode 100644 flowermd/modules/surface_wetting/utils.py create mode 100644 flowermd/modules/welding/__init__.py rename flowermd/modules/{ => welding}/utils.py (100%) rename flowermd/modules/{ => welding}/welding.py (100%) diff --git a/flowermd/modules/__init__.py b/flowermd/modules/__init__.py index 9506c9fe..a7cb01dc 100644 --- a/flowermd/modules/__init__.py +++ b/flowermd/modules/__init__.py @@ -1,2 +1,7 @@ """flowerMD modules.""" -from .welding import Interface, SlabSimulation, WeldSimulation +from surface_wetting import ( + DropletSimulation, + SurfaceDropletCreator, + WettingSimulation, +) +from welding import Interface, SlabSimulation, WeldSimulation diff --git a/flowermd/modules/surface_wetting/__init__.py b/flowermd/modules/surface_wetting/__init__.py new file mode 100644 index 00000000..ad64bd64 --- /dev/null +++ b/flowermd/modules/surface_wetting/__init__.py @@ -0,0 +1,6 @@ +"""Surface wetting module for FlowerMD.""" +from .surface_wetting import ( + DropletSimulation, + SurfaceDropletCreator, + WettingSimulation, +) diff --git a/flowermd/modules/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py similarity index 50% rename from flowermd/modules/surface_wetting.py rename to flowermd/modules/surface_wetting/surface_wetting.py index 65ac5860..84f6061d 100644 --- a/flowermd/modules/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -1,8 +1,8 @@ """Module for simulating surface wetting.""" import hoomd -import numpy as np import unyt as u from gmso.external import to_gsd_snapshot, to_hoomd_forcefield +from utils import combine_forces from flowermd.base import Simulation from flowermd.utils import HOOMDThermostats @@ -50,13 +50,12 @@ def __init__( self.box_height = box_height self.gap = gap - self._drop_r_cut = self._get_drop_r_cut() # get surface snapshot and forces ( self._surface_snapshot, self._surface_ref_values, ) = self._create_surface_snapshot() - self._surface_forces = self._create_surface_forces() + self.surface_ff = self._create_surface_forces() # get droplet and surface particle types self._all_particle_types = list( @@ -66,19 +65,12 @@ def __init__( ) ) - self._combined_forces = self._combine_forces() + self._combined_forces = combine_forces(self.drop_ff, self.surface_ff) def _build(self): """Duplicates the slab and builds the interface.""" pass - def _get_drop_r_cut(self): - """Find the r_cut value from the droplet LJ forces.""" - for force in self.drop_ff: - if isinstance(force, hoomd.md.pair.LJ): - lj_r_cut = force.r_cut.values()[0] - return lj_r_cut - def _create_surface_snapshot(self): """Get the surface snapshot.""" snap, refs = to_gsd_snapshot( @@ -101,141 +93,6 @@ def _create_surface_forces(self, surface_r_cut=2.5): force_list.extend(ff[force]) return force_list - def _retrieve_forces(self, hoomd_force_list): - """Retrieve individual force objects from the hoomd force list.""" - force_dict = {} - for force in hoomd_force_list: - if isinstance(force, hoomd.md.pair.LJ): - force_dict["lj"] = force - elif isinstance(force, hoomd.md.long_range.pppm.Coulomb): - force_dict["coulomb"] = force - elif isinstance(force, hoomd.md.bond.Harmonic): - force_dict["bond"] = force - elif isinstance(force, hoomd.md.angle.Harmonic): - force_dict["angle"] = force - elif isinstance(force, hoomd.md.dihedral.OPLS): - force_dict["dihedral"] = force - return force_dict - - def _combine_forces(self): - """Combine the surface and droplet forces.""" - combined_force_list = [] - - # retrieve individual force objects from the droplet and surface - # force lists - drop_forces_dict = self._retrieve_forces(self.drop_ff) - surface_forces_dict = self._retrieve_forces(self._surface_forces) - - # combine LJ forces - combined_force_list.append( - self._combine_lj_forces( - drop_forces_dict["lj"], surface_forces_dict["lj"] - ) - ) - - # add Coulomb forces from droplet simulation if exists - if drop_forces_dict.get("coulomb"): - combined_force_list.append(drop_forces_dict["coulomb"]) - # combine bond forces - combined_force_list.append( - self._combine_bond_forces( - drop_forces_dict["bond"], surface_forces_dict["bond"] - ) - ) - # combine angle forces - combined_force_list.append( - self._combine_angle_forces( - drop_forces_dict["angle"], surface_forces_dict["angle"] - ) - ) - # combine dihedral forces - combined_force_list.append( - self._combine_dihedral_forces( - drop_forces_dict["dihedral"], surface_forces_dict["dihedral"] - ) - ) - return combined_force_list - - def _combine_lj_forces( - self, drop_lj, surface_lj, combining_rule="geometric" - ): - """Combine the droplet and surface LJ forces.""" - if combining_rule not in ["geometric", "lorentz"]: - raise ValueError("combining_rule must be 'geometric' or 'lorentz'") - - lj = drop_lj.copy() - - # add the surface LJ parameters to the droplet LJ parameters - for k, v in surface_lj.params.items(): - if k not in lj.params.keys(): - lj.params[k] = v - for k, v in surface_lj.r_cut.items(): - if k not in lj.r_cut.keys(): - lj.r_cut[k] = v - - # find new pairs and add them to the droplet LJ pairs - for drop_ptype in self.drop_snapshot.particles.types: - for surface_ptype in self._surface_snapshot.particles.types: - if (drop_ptype, surface_ptype) not in lj.params.keys() and ( - surface_ptype, - drop_ptype, - ) not in lj.params.keys(): - epsilon = np.sqrt( - drop_lj.params[(drop_ptype, drop_ptype)]["epsilon"] - * surface_lj.params[(surface_ptype, surface_ptype)][ - "epsilon" - ] - ) - if combining_rule == "geometric": - sigma = np.sqrt( - drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] - * surface_lj.params[(surface_ptype, surface_ptype)][ - "sigma" - ] - ) - else: - # combining_rule == 'lorentz' - sigma = 0.5 * ( - drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] - + surface_lj.params[(surface_ptype, surface_ptype)][ - "sigma" - ] - ) - - lj.params[(drop_ptype, surface_ptype)] = { - "sigma": sigma, - "epsilon": epsilon, - } - lj.r_cut[(drop_ptype, surface_ptype)] = self._drop_r_cut - return lj - - def _combine_bond_forces(self, drop_bond, surface_bond): - """Combine the droplet and surface bond forces.""" - bond = drop_bond.copy() - # add the surface bond parameters to the droplet bond parameters - for k, v in surface_bond.params.items(): - if k not in bond.params.keys(): - bond.params[k] = v - return bond - - def _combine_angle_forces(self, drop_angle, surface_angle): - """Combine the droplet and surface angle forces.""" - angle = drop_angle.copy() - # add the surface angle parameters to the droplet angle parameters - for k, v in surface_angle.params.items(): - if k not in angle.params.keys(): - angle.params[k] = v - return angle - - def _combine_dihedral_forces(self, drop_dihedral, surface_dihedral): - """Combine the droplet and surface dihedral forces.""" - dihedral = drop_dihedral.copy() - # add the surface dihedral parameters to the droplet dihedral parameters - for k, v in surface_dihedral.params.items(): - if k not in dihedral.params.keys(): - dihedral.params[k] = v - return dihedral - class DropletSimulation(Simulation): """Simulation which creates a droplet.""" diff --git a/flowermd/modules/surface_wetting/utils.py b/flowermd/modules/surface_wetting/utils.py new file mode 100644 index 00000000..31fbd4e2 --- /dev/null +++ b/flowermd/modules/surface_wetting/utils.py @@ -0,0 +1,143 @@ +"""Utility functions for the surface wetting module.""" + +import hoomd +import numpy as np + + +def combine_forces(drop_forces, surface_forces): + """Combine the surface and droplet forces.""" + combined_force_list = [] + + # retrieve individual force objects from the droplet and surface + # force lists + drop_forces_dict = retrieve_forces(drop_forces) + surface_forces_dict = retrieve_forces(surface_forces) + + # combine LJ forces + combined_force_list.append( + combine_lj_forces(drop_forces_dict["lj"], surface_forces_dict["lj"]) + ) + + # add Coulomb forces from droplet simulation if exists + if drop_forces_dict.get("coulomb"): + combined_force_list.append(drop_forces_dict["coulomb"]) + # combine bond forces + combined_force_list.append( + combine_bond_forces( + drop_forces_dict["bond"], surface_forces_dict["bond"] + ) + ) + # combine angle forces + combined_force_list.append( + combine_angle_forces( + drop_forces_dict["angle"], surface_forces_dict["angle"] + ) + ) + # combine dihedral forces + combined_force_list.append( + combine_dihedral_forces( + drop_forces_dict["dihedral"], surface_forces_dict["dihedral"] + ) + ) + return combined_force_list + + +def retrieve_forces(hoomd_force_list): + """Retrieve individual force objects from the hoomd force list.""" + force_dict = {} + for force in hoomd_force_list: + if isinstance(force, hoomd.md.pair.LJ): + force_dict["lj"] = force + elif isinstance(force, hoomd.md.long_range.pppm.Coulomb): + force_dict["coulomb"] = force + elif isinstance(force, hoomd.md.bond.Harmonic): + force_dict["bond"] = force + elif isinstance(force, hoomd.md.angle.Harmonic): + force_dict["angle"] = force + elif isinstance(force, hoomd.md.dihedral.OPLS): + force_dict["dihedral"] = force + return force_dict + + +def combine_lj_forces( + drop_lj, surface_lj, drop_ptypes, surface_ptypes, combining_rule="geometric" +): + """Combine the droplet and surface LJ forces.""" + if combining_rule not in ["geometric", "lorentz"]: + raise ValueError("combining_rule must be 'geometric' or 'lorentz'") + + lj = drop_lj.copy() + + # add the surface LJ parameters to the droplet LJ parameters + for k, v in surface_lj.params.items(): + if k not in lj.params.keys(): + lj.params[k] = v + for k, v in surface_lj.r_cut.items(): + if k not in lj.r_cut.keys(): + lj.r_cut[k] = v + + # find new pairs and add them to the droplet LJ pairs + for drop_ptype in drop_ptypes: + for surface_ptype in surface_ptypes: + if (drop_ptype, surface_ptype) not in lj.params.keys() and ( + surface_ptype, + drop_ptype, + ) not in lj.params.keys(): + epsilon = np.sqrt( + drop_lj.params[(drop_ptype, drop_ptype)]["epsilon"] + * surface_lj.params[(surface_ptype, surface_ptype)][ + "epsilon" + ] + ) + if combining_rule == "geometric": + sigma = np.sqrt( + drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] + * surface_lj.params[(surface_ptype, surface_ptype)][ + "sigma" + ] + ) + else: + # combining_rule == 'lorentz' + sigma = 0.5 * ( + drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] + + surface_lj.params[(surface_ptype, surface_ptype)][ + "sigma" + ] + ) + + lj.params[(drop_ptype, surface_ptype)] = { + "sigma": sigma, + "epsilon": epsilon, + } + lj.r_cut[(drop_ptype, surface_ptype)] = lj.r_cut.values()[0] + return lj + + +def combine_bond_forces(drop_bond, surface_bond): + """Combine the droplet and surface bond forces.""" + bond = drop_bond.copy() + # add the surface bond parameters to the droplet bond parameters + for k, v in surface_bond.params.items(): + if k not in bond.params.keys(): + bond.params[k] = v + return bond + + +def combine_angle_forces(drop_angle, surface_angle): + """Combine the droplet and surface angle forces.""" + angle = drop_angle.copy() + # add the surface angle parameters to the droplet angle parameters + for k, v in surface_angle.params.items(): + if k not in angle.params.keys(): + angle.params[k] = v + return angle + + +def combine_dihedral_forces(drop_dihedral, surface_dihedral): + """Combine the droplet and surface dihedral forces.""" + dihedral = drop_dihedral.copy() + # add the surface dihedral parameters to the droplet dihedral parameters + for k, v in surface_dihedral.params.items(): + if k not in dihedral.params.keys(): + dihedral.params[k] = v + return dihedral diff --git a/flowermd/modules/welding/__init__.py b/flowermd/modules/welding/__init__.py new file mode 100644 index 00000000..da3f9989 --- /dev/null +++ b/flowermd/modules/welding/__init__.py @@ -0,0 +1,2 @@ +"""Welding module for FlowerMD.""" +from .welding import Interface, SlabSimulation, WeldSimulation diff --git a/flowermd/modules/utils.py b/flowermd/modules/welding/utils.py similarity index 100% rename from flowermd/modules/utils.py rename to flowermd/modules/welding/utils.py diff --git a/flowermd/modules/welding.py b/flowermd/modules/welding/welding.py similarity index 100% rename from flowermd/modules/welding.py rename to flowermd/modules/welding/welding.py diff --git a/flowermd/tests/modules/test_weld.py b/flowermd/tests/modules/test_weld.py index c7341839..219935af 100644 --- a/flowermd/tests/modules/test_weld.py +++ b/flowermd/tests/modules/test_weld.py @@ -4,8 +4,8 @@ import hoomd from flowermd import Simulation -from flowermd.modules.utils import add_void_particles from flowermd.modules.welding import Interface, SlabSimulation, WeldSimulation +from flowermd.modules.welding.utils import add_void_particles from flowermd.tests.base_test import BaseTest From 9f4cec14a680a4df050ac980a9f9bb3670a93890 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 12:01:45 -0700 Subject: [PATCH 15/61] fix lj combine --- .../surface_wetting/surface_wetting.py | 13 +++--- flowermd/modules/surface_wetting/utils.py | 41 ++++++++++++------- 2 files changed, 31 insertions(+), 23 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 84f6061d..6eaa9c45 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -57,16 +57,13 @@ def __init__( ) = self._create_surface_snapshot() self.surface_ff = self._create_surface_forces() - # get droplet and surface particle types - self._all_particle_types = list( - set( - self._surface_snapshot.particles.types - + self.drop_snapshot.particles.types - ) + self._combined_forces = combine_forces( + self.drop_ff, + self.surface_ff, + self.drop_snapshot.particles.types, + self._surface_snapshot.particles.types, ) - self._combined_forces = combine_forces(self.drop_ff, self.surface_ff) - def _build(self): """Duplicates the slab and builds the interface.""" pass diff --git a/flowermd/modules/surface_wetting/utils.py b/flowermd/modules/surface_wetting/utils.py index 31fbd4e2..5131c0bd 100644 --- a/flowermd/modules/surface_wetting/utils.py +++ b/flowermd/modules/surface_wetting/utils.py @@ -1,10 +1,12 @@ """Utility functions for the surface wetting module.""" +import copy + import hoomd import numpy as np -def combine_forces(drop_forces, surface_forces): +def combine_forces(drop_forces, surface_forces, drop_ptypes, surface_ptypes): """Combine the surface and droplet forces.""" combined_force_list = [] @@ -15,7 +17,12 @@ def combine_forces(drop_forces, surface_forces): # combine LJ forces combined_force_list.append( - combine_lj_forces(drop_forces_dict["lj"], surface_forces_dict["lj"]) + combine_lj_forces( + drop_forces_dict["lj"], + surface_forces_dict["lj"], + drop_ptypes, + surface_ptypes, + ) ) # add Coulomb forces from droplet simulation if exists @@ -66,23 +73,27 @@ def combine_lj_forces( if combining_rule not in ["geometric", "lorentz"]: raise ValueError("combining_rule must be 'geometric' or 'lorentz'") - lj = drop_lj.copy() + lj = hoomd.md.pair.LJ(nlist=drop_lj.nlist) + + # add droplet LJ parameters + for drop_pair, drop_params in drop_lj.params.items(): + lj.params[drop_pair] = drop_params + lj.r_cut[drop_pair] = drop_lj.r_cut[drop_pair] # add the surface LJ parameters to the droplet LJ parameters - for k, v in surface_lj.params.items(): - if k not in lj.params.keys(): - lj.params[k] = v - for k, v in surface_lj.r_cut.items(): - if k not in lj.r_cut.keys(): - lj.r_cut[k] = v + for surface_pair, surface_params in surface_lj.params.items(): + if surface_pair not in list(lj.params.keys()): + lj.params[surface_pair] = surface_params + lj.r_cut[surface_pair] = surface_lj.r_cut[surface_pair] # find new pairs and add them to the droplet LJ pairs + r_cut = list(drop_lj.r_cut.values())[0] for drop_ptype in drop_ptypes: for surface_ptype in surface_ptypes: - if (drop_ptype, surface_ptype) not in lj.params.keys() and ( + if (drop_ptype, surface_ptype) not in list(lj.params.keys()) and ( surface_ptype, drop_ptype, - ) not in lj.params.keys(): + ) not in list(lj.params.keys()): epsilon = np.sqrt( drop_lj.params[(drop_ptype, drop_ptype)]["epsilon"] * surface_lj.params[(surface_ptype, surface_ptype)][ @@ -109,13 +120,13 @@ def combine_lj_forces( "sigma": sigma, "epsilon": epsilon, } - lj.r_cut[(drop_ptype, surface_ptype)] = lj.r_cut.values()[0] + lj.r_cut[(drop_ptype, surface_ptype)] = r_cut return lj def combine_bond_forces(drop_bond, surface_bond): """Combine the droplet and surface bond forces.""" - bond = drop_bond.copy() + bond = copy.deepcopy(drop_bond) # add the surface bond parameters to the droplet bond parameters for k, v in surface_bond.params.items(): if k not in bond.params.keys(): @@ -125,7 +136,7 @@ def combine_bond_forces(drop_bond, surface_bond): def combine_angle_forces(drop_angle, surface_angle): """Combine the droplet and surface angle forces.""" - angle = drop_angle.copy() + angle = copy.deepcopy(drop_angle) # add the surface angle parameters to the droplet angle parameters for k, v in surface_angle.params.items(): if k not in angle.params.keys(): @@ -135,7 +146,7 @@ def combine_angle_forces(drop_angle, surface_angle): def combine_dihedral_forces(drop_dihedral, surface_dihedral): """Combine the droplet and surface dihedral forces.""" - dihedral = drop_dihedral.copy() + dihedral = copy.deepcopy(drop_dihedral) # add the surface dihedral parameters to the droplet dihedral parameters for k, v in surface_dihedral.params.items(): if k not in dihedral.params.keys(): From 3d50568c485f2ba1968bed944db7b8767831c1eb Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 12:38:54 -0700 Subject: [PATCH 16/61] update combine forces utils --- flowermd/modules/surface_wetting/utils.py | 91 ++++++++++------------- 1 file changed, 40 insertions(+), 51 deletions(-) diff --git a/flowermd/modules/surface_wetting/utils.py b/flowermd/modules/surface_wetting/utils.py index 5131c0bd..132ab766 100644 --- a/flowermd/modules/surface_wetting/utils.py +++ b/flowermd/modules/surface_wetting/utils.py @@ -1,7 +1,5 @@ """Utility functions for the surface wetting module.""" -import copy - import hoomd import numpy as np @@ -12,12 +10,12 @@ def combine_forces(drop_forces, surface_forces, drop_ptypes, surface_ptypes): # retrieve individual force objects from the droplet and surface # force lists - drop_forces_dict = retrieve_forces(drop_forces) - surface_forces_dict = retrieve_forces(surface_forces) + drop_forces_dict = _retrieve_all_forces(drop_forces) + surface_forces_dict = _retrieve_all_forces(surface_forces) # combine LJ forces combined_force_list.append( - combine_lj_forces( + _combine_lj_forces( drop_forces_dict["lj"], surface_forces_dict["lj"], drop_ptypes, @@ -25,31 +23,39 @@ def combine_forces(drop_forces, surface_forces, drop_ptypes, surface_ptypes): ) ) - # add Coulomb forces from droplet simulation if exists + # add Coulomb forces if exists if drop_forces_dict.get("coulomb"): combined_force_list.append(drop_forces_dict["coulomb"]) + elif surface_forces_dict.get("coulomb"): + combined_force_list.append(surface_forces_dict["coulomb"]) # combine bond forces combined_force_list.append( - combine_bond_forces( - drop_forces_dict["bond"], surface_forces_dict["bond"] + _merge_force_parameters( + hoomd.md.bond.Harmonic, + drop_forces_dict["bond"], + surface_forces_dict["bond"], ) ) # combine angle forces combined_force_list.append( - combine_angle_forces( - drop_forces_dict["angle"], surface_forces_dict["angle"] + _merge_force_parameters( + hoomd.md.angle.Harmonic, + drop_forces_dict["angle"], + surface_forces_dict["angle"], ) ) # combine dihedral forces combined_force_list.append( - combine_dihedral_forces( - drop_forces_dict["dihedral"], surface_forces_dict["dihedral"] + _merge_force_parameters( + hoomd.md.dihedral.OPLS, + drop_forces_dict["dihedral"], + surface_forces_dict["dihedral"], ) ) return combined_force_list -def retrieve_forces(hoomd_force_list): +def _retrieve_all_forces(hoomd_force_list): """Retrieve individual force objects from the hoomd force list.""" force_dict = {} for force in hoomd_force_list: @@ -66,7 +72,7 @@ def retrieve_forces(hoomd_force_list): return force_dict -def combine_lj_forces( +def _combine_lj_forces( drop_lj, surface_lj, drop_ptypes, surface_ptypes, combining_rule="geometric" ): """Combine the droplet and surface LJ forces.""" @@ -76,17 +82,17 @@ def combine_lj_forces( lj = hoomd.md.pair.LJ(nlist=drop_lj.nlist) # add droplet LJ parameters - for drop_pair, drop_params in drop_lj.params.items(): - lj.params[drop_pair] = drop_params - lj.r_cut[drop_pair] = drop_lj.r_cut[drop_pair] + for k, v in drop_lj.params.items(): + lj.params[k] = v + lj.r_cut[k] = drop_lj.r_cut[k] - # add the surface LJ parameters to the droplet LJ parameters - for surface_pair, surface_params in surface_lj.params.items(): - if surface_pair not in list(lj.params.keys()): - lj.params[surface_pair] = surface_params - lj.r_cut[surface_pair] = surface_lj.r_cut[surface_pair] + # add the surface LJ parameters if they don't already exist + for k, v in surface_lj.params.items(): + if k not in list(lj.params.keys()): + lj.params[k] = v + lj.r_cut[k] = surface_lj.r_cut[k] - # find new pairs and add them to the droplet LJ pairs + # add pa r_cut = list(drop_lj.r_cut.values())[0] for drop_ptype in drop_ptypes: for surface_ptype in surface_ptypes: @@ -124,31 +130,14 @@ def combine_lj_forces( return lj -def combine_bond_forces(drop_bond, surface_bond): - """Combine the droplet and surface bond forces.""" - bond = copy.deepcopy(drop_bond) - # add the surface bond parameters to the droplet bond parameters - for k, v in surface_bond.params.items(): - if k not in bond.params.keys(): - bond.params[k] = v - return bond - - -def combine_angle_forces(drop_angle, surface_angle): - """Combine the droplet and surface angle forces.""" - angle = copy.deepcopy(drop_angle) - # add the surface angle parameters to the droplet angle parameters - for k, v in surface_angle.params.items(): - if k not in angle.params.keys(): - angle.params[k] = v - return angle - - -def combine_dihedral_forces(drop_dihedral, surface_dihedral): - """Combine the droplet and surface dihedral forces.""" - dihedral = copy.deepcopy(drop_dihedral) - # add the surface dihedral parameters to the droplet dihedral parameters - for k, v in surface_dihedral.params.items(): - if k not in dihedral.params.keys(): - dihedral.params[k] = v - return dihedral +def _merge_force_parameters(new_force_type, drop_force_obj, surface_force_obj): + """Merge the force parameters of the droplet and surface forces.""" + new_force_obj = new_force_type() + # add droplet force parameters + for k, v in drop_force_obj.params.items(): + new_force_obj.params[k] = v + # add the surface force parameters if they don't already exist + for k, v in surface_force_obj.params.items(): + if k not in list(new_force_obj.params.keys()): + new_force_obj.params[k] = v + return new_force_obj From d205cb89dedd30403c023694628456c57ebce65a Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 12:39:32 -0700 Subject: [PATCH 17/61] update comment --- flowermd/modules/surface_wetting/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/flowermd/modules/surface_wetting/utils.py b/flowermd/modules/surface_wetting/utils.py index 132ab766..db106447 100644 --- a/flowermd/modules/surface_wetting/utils.py +++ b/flowermd/modules/surface_wetting/utils.py @@ -92,7 +92,7 @@ def _combine_lj_forces( lj.params[k] = v lj.r_cut[k] = surface_lj.r_cut[k] - # add pa + # add pair parameters for droplet-surface interactions r_cut = list(drop_lj.r_cut.values())[0] for drop_ptype in drop_ptypes: for surface_ptype in surface_ptypes: From 2ef845474877781f7c49f15e6c3222d8e2a60dd3 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 13:15:27 -0700 Subject: [PATCH 18/61] start combining snapshots --- .../surface_wetting/surface_wetting.py | 86 +++++++++++++++++-- 1 file changed, 81 insertions(+), 5 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 6eaa9c45..50c81776 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -1,5 +1,7 @@ """Module for simulating surface wetting.""" +import gsd.hoomd import hoomd +import numpy as np import unyt as u from gmso.external import to_gsd_snapshot, to_hoomd_forcefield from utils import combine_forces @@ -52,20 +54,94 @@ def __init__( # get surface snapshot and forces ( - self._surface_snapshot, - self._surface_ref_values, + self.surface_snapshot, + self.surface_ref_values, ) = self._create_surface_snapshot() self.surface_ff = self._create_surface_forces() + # get forces of the combined system self._combined_forces = combine_forces( self.drop_ff, self.surface_ff, self.drop_snapshot.particles.types, - self._surface_snapshot.particles.types, + self.surface_snapshot.particles.types, ) + # get snapshot of the combined system + if set(self.surface_snapshot.particles.types).intersection( + set(self.drop_snapshot.particles.types) + ): + raise NotImplementedError( + "handle cases where there are common " + "particle types between the surface and " + "droplet." + ) + self._combined_snapshot = self._build_snapshot() - def _build(self): - """Duplicates the slab and builds the interface.""" + def _build_snapshot(self): + """Build a snapshot by combining the surface and droplet snapshots.""" + wetting_snapshot = gsd.hoomd.Frame() + wetting_snapshot.particles.N = ( + self.surface_snapshot.particles.N + self.drop_snapshot.particles.N + ) + + self.surface_ptypes = self.surface_ptypes = [ + f"_{ptype}" for ptype in self.surface_snapshot.particles.types + ] + self.drop_ptypes = self.drop_snapshot.particles.types + + wetting_snapshot.particles.types = ( + self.surface_ptypes + self.drop_ptypes + ) + + wetting_snapshot.particles.typeid = np.concatenate( + ( + self.surface_snapshot.particles.typeid, + self.drop_snapshot.particles.typeid + len(self.surface_ptypes), + ), + axis=None, + ) + wetting_snapshot.particles.mass = np.concatenate( + ( + self.surface_snapshot.particles.mass, + self.drop_snapshot.particles.mass, + ), + axis=None, + ) + wetting_snapshot.particles.charge = np.concatenate( + ( + self.surface_snapshot.particles.charge, + self.drop_snapshot.particles.charge, + ), + axis=None, + ) + + # create the surface wetting box + wetting_sim_box = self._create_box() + wetting_snapshot.configuration.box = wetting_sim_box + # update positions of the droplet and surface particles + wetting_snapshot.particles.position = self._update_positions( + wetting_sim_box + ) + + wetting_snapshot.bonds.N = ( + self.surface_snapshot.bonds.N + self.drop_snapshot.bonds.N + ) + + wetting_snapshot.angles.N = ( + self.surface_snapshot.angles.N + self.drop_snapshot.angles.N + ) + + wetting_snapshot.dihedrals.N = ( + self.surface_snapshot.dihedrals.N + self.drop_snapshot.dihedrals.N + ) + wetting_snapshot.pairs.N = ( + self.surface_snapshot.pairs.N + self.drop_snapshot.pairs.N + ) + + def _create_box(self): + pass + + def _update_positions(self, wetting_sim_box): pass def _create_surface_snapshot(self): From 2d5450a3c0c0d93570ee6aa54e39fac170e7b169 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 14:23:18 -0700 Subject: [PATCH 19/61] get wetting box, update positions --- .../surface_wetting/surface_wetting.py | 41 +++++++++++++++---- 1 file changed, 32 insertions(+), 9 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 50c81776..cc355882 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -57,6 +57,11 @@ def __init__( self.surface_snapshot, self.surface_ref_values, ) = self._create_surface_snapshot() + self._surface_n = self.surface_snapshot.particles.N + self._drop_n = self.drop_snapshot.particles.N + # save surface snapshot + with gsd.hoomd.open("surface.gsd", "w") as f: + f.append(self.surface_snapshot) self.surface_ff = self._create_surface_forces() # get forces of the combined system @@ -80,9 +85,7 @@ def __init__( def _build_snapshot(self): """Build a snapshot by combining the surface and droplet snapshots.""" wetting_snapshot = gsd.hoomd.Frame() - wetting_snapshot.particles.N = ( - self.surface_snapshot.particles.N + self.drop_snapshot.particles.N - ) + wetting_snapshot.particles.N = self._surface_n + self._drop_n self.surface_ptypes = self.surface_ptypes = [ f"_{ptype}" for ptype in self.surface_snapshot.particles.types @@ -118,9 +121,9 @@ def _build_snapshot(self): # create the surface wetting box wetting_sim_box = self._create_box() wetting_snapshot.configuration.box = wetting_sim_box - # update positions of the droplet and surface particles - wetting_snapshot.particles.position = self._update_positions( - wetting_sim_box + # put the surface particles in the box and add droplet particles on top + wetting_snapshot.particles.position = ( + self._place_surface_droplet_particles(wetting_sim_box) ) wetting_snapshot.bonds.N = ( @@ -139,10 +142,30 @@ def _build_snapshot(self): ) def _create_box(self): - pass + """Create the wetting simulation box.""" + wetting_sim_box = [0, 0, 0, 0, 0, 0] + # for x, y use the max of the surface and droplet box dimensions + wetting_sim_box[0] = max( + self.surface_snapshot.configuration.box[0], + self.drop_snapshot.configuration.box[0], + ) + wetting_sim_box[1] = max( + self.surface_snapshot.configuration.box[1], + self.drop_snapshot.configuration.box[1], + ) + # use box height for z + wetting_sim_box[2] = self.box_height + return wetting_sim_box + + def _place_surface_droplet_particles(self, wetting_sim_box): + """Place the surface and droplet particles in the wetting box.""" + # place surface particles in the box + surface_pos = np.copy(self.surface_snapshot.particles.position) + # shift drop particles to be centered in the box at (0, 0, 0) + + # shift drop particles z position to be at the top of surface - def _update_positions(self, wetting_sim_box): - pass + return surface_pos def _create_surface_snapshot(self): """Get the surface snapshot.""" From 15c1ad1127800bf29a9253b1ee2d8d36aa26e0cb Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 14:59:52 -0700 Subject: [PATCH 20/61] set snapshot pairs, bonds, angles, dihedrals --- .../surface_wetting/surface_wetting.py | 65 +++++++++++++++++++ 1 file changed, 65 insertions(+) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index cc355882..a119622b 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -126,20 +126,85 @@ def _build_snapshot(self): self._place_surface_droplet_particles(wetting_sim_box) ) + # set up bonds wetting_snapshot.bonds.N = ( self.surface_snapshot.bonds.N + self.drop_snapshot.bonds.N ) + wetting_snapshot.bonds.types = ( + self.surface_snapshot.bonds.types + self.drop_snapshot.bonds.types + ) + wetting_snapshot.bonds.typeid = np.concatenate( + self.surface_snapshot.bonds.typeid, + self.drop_snapshot.bonds.typeid + + len(self.surface_snapshot.bonds.types), + ) + wetting_snapshot.bonds.group = np.concatenate( + ( + self.surface_snapshot.bonds.group, + self.drop_snapshot.bonds.group + self._surface_n, + ), + axis=None, + ) + # set up angles wetting_snapshot.angles.N = ( self.surface_snapshot.angles.N + self.drop_snapshot.angles.N ) + wetting_snapshot.angles.types = ( + self.surface_snapshot.angles.types + self.drop_snapshot.angles.types + ) + wetting_snapshot.angles.typeid = np.concatenate( + self.surface_snapshot.angles.typeid, + self.drop_snapshot.angles.typeid + + len(self.surface_snapshot.angles.types), + ) + wetting_snapshot.angles.group = np.concatenate( + ( + self.surface_snapshot.angles.group, + self.drop_snapshot.angles.group + self._surface_n, + ), + axis=None, + ) + # set up dihedrals wetting_snapshot.dihedrals.N = ( self.surface_snapshot.dihedrals.N + self.drop_snapshot.dihedrals.N ) + wetting_snapshot.dihedrals.types = ( + self.surface_snapshot.dihedrals.types + + self.drop_snapshot.dihedrals.types + ) + wetting_snapshot.dihedrals.typeid = np.concatenate( + self.surface_snapshot.dihedrals.typeid, + self.drop_snapshot.dihedrals.typeid + + len(self.surface_snapshot.dihedrals.types), + ) + wetting_snapshot.dihedrals.group = np.concatenate( + ( + self.surface_snapshot.dihedrals.group, + self.drop_snapshot.dihedrals.group + self._surface_n, + ), + axis=None, + ) + # set up pairs wetting_snapshot.pairs.N = ( self.surface_snapshot.pairs.N + self.drop_snapshot.pairs.N ) + wetting_snapshot.pairs.types = ( + self.surface_snapshot.pairs.types + self.drop_snapshot.pairs.types + ) + wetting_snapshot.pairs.typeid = np.concatenate( + self.surface_snapshot.pairs.typeid, + self.drop_snapshot.pairs.typeid + + len(self.surface_snapshot.pairs.types), + ) + wetting_snapshot.pairs.group = np.concatenate( + ( + self.surface_snapshot.pairs.group, + self.drop_snapshot.pairs.group + self._surface_n, + ), + axis=None, + ) def _create_box(self): """Create the wetting simulation box.""" From 6d845a465f9eca705216b8d5603ea44407b82376 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 15:39:59 -0700 Subject: [PATCH 21/61] adjust particle positions --- .../surface_wetting/surface_wetting.py | 28 +++++++++++-------- 1 file changed, 17 insertions(+), 11 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index a119622b..dbd57c4a 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -87,7 +87,8 @@ def _build_snapshot(self): wetting_snapshot = gsd.hoomd.Frame() wetting_snapshot.particles.N = self._surface_n + self._drop_n - self.surface_ptypes = self.surface_ptypes = [ + # set up snapshot particles + self.surface_ptypes = [ f"_{ptype}" for ptype in self.surface_snapshot.particles.types ] self.drop_ptypes = self.drop_snapshot.particles.types @@ -119,12 +120,9 @@ def _build_snapshot(self): ) # create the surface wetting box - wetting_sim_box = self._create_box() - wetting_snapshot.configuration.box = wetting_sim_box + wetting_snapshot.configuration.box = self._create_box() # put the surface particles in the box and add droplet particles on top - wetting_snapshot.particles.position = ( - self._place_surface_droplet_particles(wetting_sim_box) - ) + wetting_snapshot.particles.position = self._adjust_particle_positions() # set up bonds wetting_snapshot.bonds.N = ( @@ -206,6 +204,8 @@ def _build_snapshot(self): axis=None, ) + return wetting_snapshot + def _create_box(self): """Create the wetting simulation box.""" wetting_sim_box = [0, 0, 0, 0, 0, 0] @@ -222,15 +222,21 @@ def _create_box(self): wetting_sim_box[2] = self.box_height return wetting_sim_box - def _place_surface_droplet_particles(self, wetting_sim_box): + def _adjust_particle_positions(self): """Place the surface and droplet particles in the wetting box.""" # place surface particles in the box surface_pos = np.copy(self.surface_snapshot.particles.position) - # shift drop particles to be centered in the box at (0, 0, 0) - + # find center of the droplet and shift the droplet particles to origin + drop_pos = self.drop_snapshot.particles.position - np.mean( + self.drop_snapshot.particles.position, axis=0 + ) # shift drop particles z position to be at the top of surface - - return surface_pos + z_shift = ( + np.abs(max(drop_pos[:, 2]) - max(surface_pos[:, 2])) - self.gap + ) + drop_pos[:, 2] -= z_shift + wetting_pos = np.concatenate((surface_pos, drop_pos), axis=0) + return wetting_pos def _create_surface_snapshot(self): """Get the surface snapshot.""" From ed2a93e5a87545864164aa6a65ff9aea0207e2c2 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 15:40:18 -0700 Subject: [PATCH 22/61] update box --- flowermd/modules/surface_wetting/surface_wetting.py | 11 +---------- 1 file changed, 1 insertion(+), 10 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index dbd57c4a..b778a7e2 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -208,16 +208,7 @@ def _build_snapshot(self): def _create_box(self): """Create the wetting simulation box.""" - wetting_sim_box = [0, 0, 0, 0, 0, 0] - # for x, y use the max of the surface and droplet box dimensions - wetting_sim_box[0] = max( - self.surface_snapshot.configuration.box[0], - self.drop_snapshot.configuration.box[0], - ) - wetting_sim_box[1] = max( - self.surface_snapshot.configuration.box[1], - self.drop_snapshot.configuration.box[1], - ) + wetting_sim_box = np.copy(self.surface_snapshot.configuration.box) # use box height for z wetting_sim_box[2] = self.box_height return wetting_sim_box From 67ef0007364c46c50efee0c3a126834cc51549ac Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 20 Nov 2023 15:50:05 -0700 Subject: [PATCH 23/61] add to surface particles --- .../surface_wetting/surface_wetting.py | 23 +++++++++++-------- flowermd/modules/surface_wetting/utils.py | 6 +++-- 2 files changed, 18 insertions(+), 11 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index b778a7e2..1a55e456 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -63,14 +63,6 @@ def __init__( with gsd.hoomd.open("surface.gsd", "w") as f: f.append(self.surface_snapshot) self.surface_ff = self._create_surface_forces() - - # get forces of the combined system - self._combined_forces = combine_forces( - self.drop_ff, - self.surface_ff, - self.drop_snapshot.particles.types, - self.surface_snapshot.particles.types, - ) # get snapshot of the combined system if set(self.surface_snapshot.particles.types).intersection( set(self.drop_snapshot.particles.types) @@ -82,6 +74,14 @@ def __init__( ) self._combined_snapshot = self._build_snapshot() + # get forces of the combined system + self._combined_forces = combine_forces( + self.drop_ff, + self.surface_ff, + self.drop_ptypes, + self.surface_ptypes, + ) + def _build_snapshot(self): """Build a snapshot by combining the surface and droplet snapshots.""" wetting_snapshot = gsd.hoomd.Frame() @@ -188,8 +188,13 @@ def _build_snapshot(self): wetting_snapshot.pairs.N = ( self.surface_snapshot.pairs.N + self.drop_snapshot.pairs.N ) + # rename surface pair types (add '_' to the beginning) + surface_pair_types = [] + for pair in self.surface_snapshot.pairs.types: + p1, p2 = pair.split("-") + surface_pair_types.append(f"_{p1}-_{p2}") wetting_snapshot.pairs.types = ( - self.surface_snapshot.pairs.types + self.drop_snapshot.pairs.types + surface_pair_types + self.drop_snapshot.pairs.types ) wetting_snapshot.pairs.typeid = np.concatenate( self.surface_snapshot.pairs.typeid, diff --git a/flowermd/modules/surface_wetting/utils.py b/flowermd/modules/surface_wetting/utils.py index db106447..b8789053 100644 --- a/flowermd/modules/surface_wetting/utils.py +++ b/flowermd/modules/surface_wetting/utils.py @@ -89,8 +89,10 @@ def _combine_lj_forces( # add the surface LJ parameters if they don't already exist for k, v in surface_lj.params.items(): if k not in list(lj.params.keys()): - lj.params[k] = v - lj.r_cut[k] = surface_lj.r_cut[k] + # rename the surface particle name (add '_' to the beginning) + surface_pair = (f"_{k[0]}", f"_{k[1]}") + lj.params[surface_pair] = v + lj.r_cut[surface_pair] = surface_lj.r_cut[k] # add pair parameters for droplet-surface interactions r_cut = list(drop_lj.r_cut.values())[0] From 1f493becc5619801da47cd36b3b473a34b95f1e6 Mon Sep 17 00:00:00 2001 From: chrisjones4 Date: Tue, 21 Nov 2023 11:18:20 -0700 Subject: [PATCH 24/61] fix imports, fix spacing value in Graphene --- flowermd/library/surfaces.py | 7 ++++++- flowermd/modules/__init__.py | 4 ++-- flowermd/modules/surface_wetting/surface_wetting.py | 2 +- 3 files changed, 9 insertions(+), 4 deletions(-) diff --git a/flowermd/library/surfaces.py b/flowermd/library/surfaces.py index 501e85dc..4fbc0606 100644 --- a/flowermd/library/surfaces.py +++ b/flowermd/library/surfaces.py @@ -45,7 +45,12 @@ def __init__( ): surface = mb.Compound(periodicity=periodicity) spacings = [0.425, 0.246, 0.35] - points = [[1 / 6, 0, 0], [1 / 2, 0, 0], [0, 0.5, 0], [2 / 3, 1 / 2, 0]] + points = [ + [1 / 6, 0, 0], + [1 / 2, 0, 0], + [0, 1 / 2, 0], + [2 / 3, 1 / 2, 0] + ] lattice = Lattice( lattice_spacing=spacings, angles=[90, 90, 90], diff --git a/flowermd/modules/__init__.py b/flowermd/modules/__init__.py index a7cb01dc..78cd80d7 100644 --- a/flowermd/modules/__init__.py +++ b/flowermd/modules/__init__.py @@ -1,7 +1,7 @@ """flowerMD modules.""" -from surface_wetting import ( +from .surface_wetting import ( DropletSimulation, SurfaceDropletCreator, WettingSimulation, ) -from welding import Interface, SlabSimulation, WeldSimulation +from .welding import Interface, SlabSimulation, WeldSimulation diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 1a55e456..c6fe1390 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -4,8 +4,8 @@ import numpy as np import unyt as u from gmso.external import to_gsd_snapshot, to_hoomd_forcefield -from utils import combine_forces +from flowermd.modules.surface_wetting.utils import combine_forces from flowermd.base import Simulation from flowermd.utils import HOOMDThermostats From 86bb8110ae80956d4bbed96fab48ea85d33b514f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 21 Nov 2023 18:19:34 +0000 Subject: [PATCH 25/61] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- flowermd/library/surfaces.py | 8 ++++---- flowermd/modules/surface_wetting/surface_wetting.py | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/flowermd/library/surfaces.py b/flowermd/library/surfaces.py index 4fbc0606..fddcc3c7 100644 --- a/flowermd/library/surfaces.py +++ b/flowermd/library/surfaces.py @@ -46,10 +46,10 @@ def __init__( surface = mb.Compound(periodicity=periodicity) spacings = [0.425, 0.246, 0.35] points = [ - [1 / 6, 0, 0], - [1 / 2, 0, 0], - [0, 1 / 2, 0], - [2 / 3, 1 / 2, 0] + [1 / 6, 0, 0], + [1 / 2, 0, 0], + [0, 1 / 2, 0], + [2 / 3, 1 / 2, 0], ] lattice = Lattice( lattice_spacing=spacings, diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index c6fe1390..95d98bef 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -5,8 +5,8 @@ import unyt as u from gmso.external import to_gsd_snapshot, to_hoomd_forcefield -from flowermd.modules.surface_wetting.utils import combine_forces from flowermd.base import Simulation +from flowermd.modules.surface_wetting.utils import combine_forces from flowermd.utils import HOOMDThermostats From 12dc6501fe124d41b9128cab6754c32bc86925ca Mon Sep 17 00:00:00 2001 From: chrisjones4 Date: Tue, 21 Nov 2023 11:54:45 -0700 Subject: [PATCH 26/61] load snapshot from gsd file, scale gap and box_height, fix np.concatenate calls --- .../surface_wetting/surface_wetting.py | 42 ++++++++++++------- 1 file changed, 28 insertions(+), 14 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 95d98bef..f4eb373d 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -46,11 +46,13 @@ def __init__( """ self.surface = surface + if isinstance(drop_snapshot, str): + drop_snapshot = gsd.hoomd.open(drop_snapshot)[-1] self.drop_snapshot = drop_snapshot self.drop_ff = drop_ff self.drop_ref_values = drop_ref_values - self.box_height = box_height - self.gap = gap + self.box_height = box_height / drop_ref_values["length"] + self.gap = gap / drop_ref_values["length"] # get surface snapshot and forces ( @@ -132,9 +134,12 @@ def _build_snapshot(self): self.surface_snapshot.bonds.types + self.drop_snapshot.bonds.types ) wetting_snapshot.bonds.typeid = np.concatenate( - self.surface_snapshot.bonds.typeid, - self.drop_snapshot.bonds.typeid - + len(self.surface_snapshot.bonds.types), + ( + self.surface_snapshot.bonds.typeid, + self.drop_snapshot.bonds.typeid + + len(self.surface_snapshot.bonds.types), + ), + axis=None, ) wetting_snapshot.bonds.group = np.concatenate( ( @@ -152,9 +157,12 @@ def _build_snapshot(self): self.surface_snapshot.angles.types + self.drop_snapshot.angles.types ) wetting_snapshot.angles.typeid = np.concatenate( - self.surface_snapshot.angles.typeid, - self.drop_snapshot.angles.typeid - + len(self.surface_snapshot.angles.types), + ( + self.surface_snapshot.angles.typeid, + self.drop_snapshot.angles.typeid + + len(self.surface_snapshot.angles.types), + ), + axis=None, ) wetting_snapshot.angles.group = np.concatenate( ( @@ -173,9 +181,12 @@ def _build_snapshot(self): + self.drop_snapshot.dihedrals.types ) wetting_snapshot.dihedrals.typeid = np.concatenate( - self.surface_snapshot.dihedrals.typeid, - self.drop_snapshot.dihedrals.typeid - + len(self.surface_snapshot.dihedrals.types), + ( + self.surface_snapshot.dihedrals.typeid, + self.drop_snapshot.dihedrals.typeid + + len(self.surface_snapshot.dihedrals.types), + ), + axis=None, ) wetting_snapshot.dihedrals.group = np.concatenate( ( @@ -197,9 +208,12 @@ def _build_snapshot(self): surface_pair_types + self.drop_snapshot.pairs.types ) wetting_snapshot.pairs.typeid = np.concatenate( - self.surface_snapshot.pairs.typeid, - self.drop_snapshot.pairs.typeid - + len(self.surface_snapshot.pairs.types), + ( + self.surface_snapshot.pairs.typeid, + self.drop_snapshot.pairs.typeid + + len(self.surface_snapshot.pairs.types), + ), + axis=None, ) wetting_snapshot.pairs.group = np.concatenate( ( From 95437b7f0501424dab42179726a11175f355cf5e Mon Sep 17 00:00:00 2001 From: chrisjones4 Date: Tue, 21 Nov 2023 12:42:09 -0700 Subject: [PATCH 27/61] fix grabbing LJ params from surface FF, clean up setting new params --- flowermd/modules/surface_wetting/utils.py | 35 ++++++++++------------- 1 file changed, 15 insertions(+), 20 deletions(-) diff --git a/flowermd/modules/surface_wetting/utils.py b/flowermd/modules/surface_wetting/utils.py index b8789053..c159530a 100644 --- a/flowermd/modules/surface_wetting/utils.py +++ b/flowermd/modules/surface_wetting/utils.py @@ -102,27 +102,22 @@ def _combine_lj_forces( surface_ptype, drop_ptype, ) not in list(lj.params.keys()): - epsilon = np.sqrt( - drop_lj.params[(drop_ptype, drop_ptype)]["epsilon"] - * surface_lj.params[(surface_ptype, surface_ptype)][ - "epsilon" - ] - ) + drop_epsilon = drop_lj.params[(drop_ptype, drop_ptype)][ + "epsilon" + ] + surface_epsilon = surface_lj.params[ + (surface_ptype[1:], surface_ptype[1:]) + ]["epsilon"] + drop_sigma = drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] + surface_sigma = surface_lj.params[ + (surface_ptype[1:], surface_ptype[1:]) + ]["sigma"] + epsilon = np.sqrt(drop_epsilon * surface_epsilon) + if combining_rule == "geometric": - sigma = np.sqrt( - drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] - * surface_lj.params[(surface_ptype, surface_ptype)][ - "sigma" - ] - ) - else: - # combining_rule == 'lorentz' - sigma = 0.5 * ( - drop_lj.params[(drop_ptype, drop_ptype)]["sigma"] - + surface_lj.params[(surface_ptype, surface_ptype)][ - "sigma" - ] - ) + sigma = np.sqrt(drop_sigma * surface_sigma) + else: # combining_rule is lorent + sigma = 0.5 * (drop_sigma + surface_sigma) lj.params[(drop_ptype, surface_ptype)] = { "sigma": sigma, From 1e08eed70012b75640c6ffb5d6a259f81f7c689e Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 21 Nov 2023 13:07:24 -0700 Subject: [PATCH 28/61] change z_shift, add properties --- .../modules/surface_wetting/surface_wetting.py | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index f4eb373d..db7734cd 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -74,10 +74,10 @@ def __init__( "particle types between the surface and " "droplet." ) - self._combined_snapshot = self._build_snapshot() + self._wetting_snapshot = self._build_snapshot() # get forces of the combined system - self._combined_forces = combine_forces( + self._wetting_forces = combine_forces( self.drop_ff, self.surface_ff, self.drop_ptypes, @@ -242,7 +242,7 @@ def _adjust_particle_positions(self): ) # shift drop particles z position to be at the top of surface z_shift = ( - np.abs(max(drop_pos[:, 2]) - max(surface_pos[:, 2])) - self.gap + np.abs(min(drop_pos[:, 2]) - max(surface_pos[:, 2])) - self.gap ) drop_pos[:, 2] -= z_shift wetting_pos = np.concatenate((surface_pos, drop_pos), axis=0) @@ -270,6 +270,16 @@ def _create_surface_forces(self, surface_r_cut=2.5): force_list.extend(ff[force]) return force_list + @property + def wetting_snapshot(self): + """Get the wetting snapshot.""" + return self._wetting_snapshot + + @property + def wetting_forces(self): + """Get the wetting forces.""" + return self._wetting_forces + class DropletSimulation(Simulation): """Simulation which creates a droplet.""" From 5e827cadd8845eadc739264ee37237167163755a Mon Sep 17 00:00:00 2001 From: chrisjonesBSU Date: Tue, 21 Nov 2023 13:28:19 -0700 Subject: [PATCH 29/61] set integrate group for WettingSimulation --- .../surface_wetting/surface_wetting.py | 37 ++++++++++++++++++- 1 file changed, 35 insertions(+), 2 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index f4eb373d..b7a07094 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -346,17 +346,19 @@ def __init__( self, initial_state, forcefield, + fix_surface=True, r_cut=2.5, reference_values=dict(), dt=0.0001, device=hoomd.device.auto_select(), seed=42, gsd_write_freq=1e4, - gsd_file_name="weld.gsd", + gsd_file_name="wetting.gsd", log_write_freq=1e3, - log_file_name="sim_data.txt", + log_file_name="wetting_log.txt", thermostat=HOOMDThermostats.MTTK, ): + self._fix_surface = fix_surface super(WettingSimulation, self).__init__( initial_state=initial_state, forcefield=forcefield, @@ -371,3 +373,34 @@ def __init__( log_file_name=log_file_name, thermostat=thermostat, ) + self.fix_surface = fix_surface + + @property + def fix_surface(self): + """If `True`, the surface particles are not integrated over.""" + return self._fix_surface + + @fix_surface.setter + def fix_surface(self, value): + if not isinstance(value, bool): + raise ValueError( + "Set to `True` to not integrate over surface particles, " + "or set to `False` to integrate over surface particles." + ) + self._fix_surface = value + if self.fix_surface: + snapshot = self.state.get_snapshot() + droplet_types = np.array( + [i for i in snapshot if not i.startswith("_")] + ) + droplet_type_idx = np.where( + np.array(snapshot.particles.types) == droplet_types + )[0] + surface_particle_idx = np.where( + np.array(snapshot.particles.typeid) == droplet_type_idx + )[0] + self.integrate_group = hoomd.filter.Tags( + surface_particle_idx.astype(np.uint32) + ) + else: + self.integrate_group = hoomd.filter.All() From 854e5e8fdd328cbaf6f35d4804fcd224119765a1 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 21 Nov 2023 13:41:08 -0700 Subject: [PATCH 30/61] fix surface positioning --- .../surface_wetting/surface_wetting.py | 25 +++++++++++++------ 1 file changed, 17 insertions(+), 8 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index db7734cd..b5e420f2 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -61,9 +61,6 @@ def __init__( ) = self._create_surface_snapshot() self._surface_n = self.surface_snapshot.particles.N self._drop_n = self.drop_snapshot.particles.N - # save surface snapshot - with gsd.hoomd.open("surface.gsd", "w") as f: - f.append(self.surface_snapshot) self.surface_ff = self._create_surface_forces() # get snapshot of the combined system if set(self.surface_snapshot.particles.types).intersection( @@ -122,9 +119,12 @@ def _build_snapshot(self): ) # create the surface wetting box - wetting_snapshot.configuration.box = self._create_box() + wetting_box = self._create_box() + wetting_snapshot.configuration.box = wetting_box # put the surface particles in the box and add droplet particles on top - wetting_snapshot.particles.position = self._adjust_particle_positions() + wetting_snapshot.particles.position = self._adjust_particle_positions( + wetting_box + ) # set up bonds wetting_snapshot.bonds.N = ( @@ -232,10 +232,19 @@ def _create_box(self): wetting_sim_box[2] = self.box_height return wetting_sim_box - def _adjust_particle_positions(self): + def _adjust_particle_positions(self, wetting_box): """Place the surface and droplet particles in the wetting box.""" - # place surface particles in the box - surface_pos = np.copy(self.surface_snapshot.particles.position) + # shift surface particles to the bottom of the box + surface_z_shift = ( + np.abs( + min(self.surface_snapshot.particles.position[:, 2]) + - (-wetting_box[2] / 2) + ) + - 0.1 + ) + surface_pos = self.surface_snapshot.particles.position - np.array( + [0, 0, surface_z_shift] + ) # find center of the droplet and shift the droplet particles to origin drop_pos = self.drop_snapshot.particles.position - np.mean( self.drop_snapshot.particles.position, axis=0 From 4e9a7588d3ae6df1c25cc12a1e25ed81b26ec4b7 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 21 Nov 2023 15:10:28 -0700 Subject: [PATCH 31/61] change interface class name --- flowermd/modules/surface_wetting/__init__.py | 2 +- .../surface_wetting/surface_wetting.py | 140 +++++++++--------- .../tests/modules/test_surface_wetting.py | 0 3 files changed, 71 insertions(+), 71 deletions(-) create mode 100644 flowermd/tests/modules/test_surface_wetting.py diff --git a/flowermd/modules/surface_wetting/__init__.py b/flowermd/modules/surface_wetting/__init__.py index ad64bd64..67f5f6d6 100644 --- a/flowermd/modules/surface_wetting/__init__.py +++ b/flowermd/modules/surface_wetting/__init__.py @@ -1,6 +1,6 @@ """Surface wetting module for FlowerMD.""" from .surface_wetting import ( DropletSimulation, - SurfaceDropletCreator, + InterfaceBuilder, WettingSimulation, ) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 9eda5043..2abf8daf 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -10,8 +10,76 @@ from flowermd.utils import HOOMDThermostats -class SurfaceDropletCreator: - """Create a droplet on a surface.""" +class DropletSimulation(Simulation): + """Simulation which creates a droplet.""" + + def __init__( + self, + initial_state, + forcefield, + r_cut=2.5, + reference_values=dict(), + dt=0.0001, + device=hoomd.device.auto_select(), + seed=42, + gsd_write_freq=1e4, + gsd_file_name="trajectory.gsd", + log_write_freq=1e3, + log_file_name="log.txt", + thermostat=HOOMDThermostats.MTTK, + ): + super(DropletSimulation, self).__init__( + initial_state=initial_state, + forcefield=forcefield, + r_cut=r_cut, + reference_values=reference_values, + dt=dt, + device=device, + seed=seed, + gsd_write_freq=gsd_write_freq, + gsd_file_name=gsd_file_name, + log_write_freq=log_write_freq, + log_file_name=log_file_name, + thermostat=thermostat, + ) + + def run_droplet( + self, + shrink_kT, + shrink_steps, + shrink_period, + expand_kT, + expand_steps, + expand_period, + hold_kT, + hold_steps, + final_density, + tau_kt, + ): + """Run droplet simulation.""" + # Shrink down to high density + self.run_update_volume( + n_steps=shrink_steps, + period=shrink_period, + kT=shrink_kT, + tau_kt=tau_kt, + final_density=1.4 * (u.g / (u.cm**3)), + write_at_start=True, + ) + # Expand back up to low density + self.run_update_volume( + n_steps=expand_steps, + period=expand_period, + kT=expand_kT, + tau_kt=tau_kt, + final_density=final_density * (u.g / (u.cm**3)), + ) + # Run at low density + self.run_NVT(n_steps=hold_steps, kT=hold_kT, tau_kt=tau_kt) + + +class InterfaceBuilder: + """Builds an interface with droplet on top of a surface.""" def __init__( self, surface, drop_snapshot, drop_ff, drop_ref_values, box_height, gap @@ -290,74 +358,6 @@ def wetting_forces(self): return self._wetting_forces -class DropletSimulation(Simulation): - """Simulation which creates a droplet.""" - - def __init__( - self, - initial_state, - forcefield, - r_cut=2.5, - reference_values=dict(), - dt=0.0001, - device=hoomd.device.auto_select(), - seed=42, - gsd_write_freq=1e4, - gsd_file_name="trajectory.gsd", - log_write_freq=1e3, - log_file_name="log.txt", - thermostat=HOOMDThermostats.MTTK, - ): - super(DropletSimulation, self).__init__( - initial_state=initial_state, - forcefield=forcefield, - r_cut=r_cut, - reference_values=reference_values, - dt=dt, - device=device, - seed=seed, - gsd_write_freq=gsd_write_freq, - gsd_file_name=gsd_file_name, - log_write_freq=log_write_freq, - log_file_name=log_file_name, - thermostat=thermostat, - ) - - def run_droplet( - self, - shrink_kT, - shrink_steps, - shrink_period, - expand_kT, - expand_steps, - expand_period, - hold_kT, - hold_steps, - final_density, - tau_kt, - ): - """Run droplet simulation.""" - # Shrink down to high density - self.run_update_volume( - n_steps=shrink_steps, - period=shrink_period, - kT=shrink_kT, - tau_kt=tau_kt, - final_density=1.4 * (u.g / (u.cm**3)), - write_at_start=True, - ) - # Expand back up to low density - self.run_update_volume( - n_steps=expand_steps, - period=expand_period, - kT=expand_kT, - tau_kt=tau_kt, - final_density=final_density * (u.g / (u.cm**3)), - ) - # Run at low density - self.run_NVT(n_steps=hold_steps, kT=hold_kT, tau_kt=tau_kt) - - class WettingSimulation(Simulation): """For simulating welding of an interface joint.""" diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py new file mode 100644 index 00000000..e69de29b From 887ab4ae665a94139074cc3280ce17775c13bdd5 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 21 Nov 2023 15:11:02 -0700 Subject: [PATCH 32/61] add placeholder for wetting tests --- flowermd/tests/modules/test_surface_wetting.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index e69de29b..d7bbd489 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -0,0 +1,18 @@ +# from flowermd.modules.surface_wetting import ( +# DropletSimulation, +# InterfaceBuilder, +# WettingSimulation, +# ) +from flowermd.tests.base_test import BaseTest + + +class TestDropletSimulation(BaseTest): + pass + + +class TestInterfaceBuilder(BaseTest): + pass + + +class TestWettingSimulation(BaseTest): + pass From a50ff40f31bd981632cd86a5949171ef8c44ab11 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 21 Nov 2023 15:37:50 -0700 Subject: [PATCH 33/61] move surface snap and ff to its class --- flowermd/library/surfaces.py | 40 +++++++++++++ flowermd/modules/__init__.py | 7 --- .../surface_wetting/surface_wetting.py | 57 +++++++------------ 3 files changed, 61 insertions(+), 43 deletions(-) delete mode 100644 flowermd/modules/__init__.py diff --git a/flowermd/library/surfaces.py b/flowermd/library/surfaces.py index fddcc3c7..485574cf 100644 --- a/flowermd/library/surfaces.py +++ b/flowermd/library/surfaces.py @@ -1,6 +1,7 @@ """Recipes to generate surfaces using mBuild.""" import mbuild as mb +from gmso.external import to_gsd_snapshot, to_hoomd_forcefield from mbuild.compound import Compound from mbuild.lattice import Lattice @@ -42,6 +43,7 @@ def __init__( n_layers, force_field=None, periodicity=(True, True, False), + reference_values=None, ): surface = mb.Compound(periodicity=periodicity) spacings = [0.425, 0.246, 0.35] @@ -65,3 +67,41 @@ def __init__( super(Graphene, self).__init__( compound=surface, num_mols=1, force_field=force_field ) + # get surface snapshot and forces + self.reference_values = reference_values + + self._surface_snapshot = self._create_surface_snapshot() + + self._surface_ff = self._create_surface_forces() + + @property + def surface_snapshot(self): + """Get the hoomd snapshot of the surface.""" + return self._surface_snapshot + + @property + def surface_ff(self): + """Get the hoomd forcefield of the surface.""" + return self._surface_ff + + def _create_surface_snapshot(self): + """Get the surface snapshot.""" + snap, _ = to_gsd_snapshot( + top=self.gmso_molecule, + auto_scale=False, + base_units=self.reference_values, + ) + return snap + + def _create_surface_forces(self, r_cut=2.5): + """Get the surface hoomd forces.""" + force_list = [] + ff, refs = to_hoomd_forcefield( + top=self.gmso_molecule, + r_cut=r_cut, + auto_scale=False, + base_units=self.reference_values, + ) + for force in ff: + force_list.extend(ff[force]) + return force_list diff --git a/flowermd/modules/__init__.py b/flowermd/modules/__init__.py deleted file mode 100644 index 78cd80d7..00000000 --- a/flowermd/modules/__init__.py +++ /dev/null @@ -1,7 +0,0 @@ -"""flowerMD modules.""" -from .surface_wetting import ( - DropletSimulation, - SurfaceDropletCreator, - WettingSimulation, -) -from .welding import Interface, SlabSimulation, WeldSimulation diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 2abf8daf..b7ee664f 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -3,7 +3,6 @@ import hoomd import numpy as np import unyt as u -from gmso.external import to_gsd_snapshot, to_hoomd_forcefield from flowermd.base import Simulation from flowermd.modules.surface_wetting.utils import combine_forces @@ -82,24 +81,34 @@ class InterfaceBuilder: """Builds an interface with droplet on top of a surface.""" def __init__( - self, surface, drop_snapshot, drop_ff, drop_ref_values, box_height, gap + self, + surface_snapshot, + surface_ff, + drop_snapshot, + drop_ff, + drop_ref_values, + box_height, + gap, ): """Create the snapshot and forces for the surface droplet simulation. Creates a new snapshot that combines the surface and droplet snapshots - by adding the droplet particles on top of the surface particles with + by putting the droplet particles on top of the surface particles with the correct spacing (i.e. gap) between the two. Also combines the hoomd forces from the surface and droplet simulations, - and adds the forces for the pair interactions between the droplet and - surface particles. + and adds the forces for the new pair interactions between the droplet + and surface particles. Droplet reference values are used as the reference to scale the mass, energy and length values in the new snapshot. Parameters ---------- - surface : flowermd.library.surfaces.Graphene, required - The surface to place the droplet on. + surface_snapshot : hoomd.snapshot.Snapshot or str, required + A snapshot of the surface simulation, or a path to a GSD file + of the surface simulation. + surface_ff : List of hoomd.md.force.Force, required + List of HOOMD force objects used in the surface simulation. drop_snapshot : hoomd.snapshot.Snapshot or str, required A snapshot of the droplet simulation, or a path to a GSD file of the droplet simulation. @@ -113,23 +122,21 @@ def __init__( The gap between the droplet and the surface.' """ - self.surface = surface if isinstance(drop_snapshot, str): drop_snapshot = gsd.hoomd.open(drop_snapshot)[-1] + if isinstance(surface_snapshot, str): + surface_snapshot = gsd.hoomd.open(surface_snapshot)[-1] + self.surface_ff = surface_ff + self.surface_snapshot = surface_snapshot self.drop_snapshot = drop_snapshot self.drop_ff = drop_ff self.drop_ref_values = drop_ref_values self.box_height = box_height / drop_ref_values["length"] self.gap = gap / drop_ref_values["length"] - # get surface snapshot and forces - ( - self.surface_snapshot, - self.surface_ref_values, - ) = self._create_surface_snapshot() self._surface_n = self.surface_snapshot.particles.N self._drop_n = self.drop_snapshot.particles.N - self.surface_ff = self._create_surface_forces() + # get snapshot of the combined system if set(self.surface_snapshot.particles.types).intersection( set(self.drop_snapshot.particles.types) @@ -325,28 +332,6 @@ def _adjust_particle_positions(self, wetting_box): wetting_pos = np.concatenate((surface_pos, drop_pos), axis=0) return wetting_pos - def _create_surface_snapshot(self): - """Get the surface snapshot.""" - snap, refs = to_gsd_snapshot( - top=self.surface.gmso_molecule, - auto_scale=False, - base_units=self.drop_ref_values, - ) - return snap, refs - - def _create_surface_forces(self, surface_r_cut=2.5): - """Get the surface forces.""" - force_list = [] - ff, refs = to_hoomd_forcefield( - top=self.surface.gmso_molecule, - r_cut=surface_r_cut, - auto_scale=False, - base_units=self.drop_ref_values, - ) - for force in ff: - force_list.extend(ff[force]) - return force_list - @property def wetting_snapshot(self): """Get the wetting snapshot.""" From 05041a92d6be97b61bab15677eea2f6029f974d1 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 21 Nov 2023 15:52:12 -0700 Subject: [PATCH 34/61] add droplet sim tests --- .../tests/modules/test_surface_wetting.py | 36 +++++++++++++++---- 1 file changed, 30 insertions(+), 6 deletions(-) diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index d7bbd489..8bd8170f 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -1,13 +1,37 @@ -# from flowermd.modules.surface_wetting import ( -# DropletSimulation, -# InterfaceBuilder, -# WettingSimulation, -# ) +from flowermd.base import Pack +from flowermd.library.forcefields import OPLS_AA +from flowermd.modules.surface_wetting import DropletSimulation from flowermd.tests.base_test import BaseTest class TestDropletSimulation(BaseTest): - pass + def test_run_droplet(self, polyethylene): + mol = polyethylene(num_mols=50, lengths=5) + system = Pack(molecules=mol, density=1.0) + system.apply_forcefield( + force_field=OPLS_AA(), + auto_scale=True, + remove_charges=True, + remove_hydrogens=True, + r_cut=2.5, + ) + sim = DropletSimulation( + initial_state=system.hoomd_snapshot, + forcefield=system.hoomd_forcefield, + reference_values=system.reference_values, + ) + sim.run_droplet( + shrink_kT=5.0, + expand_kT=0.5, + hold_kT=1.5, + tau_kt=sim.dt * 100, + shrink_steps=1e4, + expand_steps=1e4, + hold_steps=1e4, + shrink_period=10, + expand_period=10, + final_density=0.05, + ) class TestInterfaceBuilder(BaseTest): From c3361e604dc90a215c88bee5bc78c4074cb97f7e Mon Sep 17 00:00:00 2001 From: chrisjones4 Date: Tue, 21 Nov 2023 16:05:34 -0700 Subject: [PATCH 35/61] fixes to the fix_surfaces functionality --- .../modules/surface_wetting/surface_wetting.py | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 9eda5043..85204614 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -410,16 +410,16 @@ def fix_surface(self, value): if self.fix_surface: snapshot = self.state.get_snapshot() droplet_types = np.array( - [i for i in snapshot if not i.startswith("_")] + [i for i in snapshot.particles.types if not i.startswith("_")] + ) + droplet_type_idx = np.searchsorted( + snapshot.particles.types, droplet_types + ) + droplet_particle_idx = np.searchsorted( + snapshot.particles.typeid, droplet_type_idx ) - droplet_type_idx = np.where( - np.array(snapshot.particles.types) == droplet_types - )[0] - surface_particle_idx = np.where( - np.array(snapshot.particles.typeid) == droplet_type_idx - )[0] self.integrate_group = hoomd.filter.Tags( - surface_particle_idx.astype(np.uint32) + droplet_particle_idx.astype(np.uint32) ) else: self.integrate_group = hoomd.filter.All() From 2d7e05e69bbc0d81c78d34226ce868f04e5f91d7 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 21 Nov 2023 16:54:03 -0700 Subject: [PATCH 36/61] add tests --- .../surface_wetting/surface_wetting.py | 2 +- .../tests/modules/test_surface_wetting.py | 79 +++++++++++++------ 2 files changed, 58 insertions(+), 23 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index b7ee664f..b1615f5e 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -130,7 +130,7 @@ def __init__( self.surface_snapshot = surface_snapshot self.drop_snapshot = drop_snapshot self.drop_ff = drop_ff - self.drop_ref_values = drop_ref_values + self.reference_values = drop_ref_values self.box_height = box_height / drop_ref_values["length"] self.gap = gap / drop_ref_values["length"] diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index 8bd8170f..6c2abd42 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -1,42 +1,77 @@ from flowermd.base import Pack from flowermd.library.forcefields import OPLS_AA -from flowermd.modules.surface_wetting import DropletSimulation +from flowermd.library.surfaces import Graphene +from flowermd.modules.surface_wetting import ( + DropletSimulation, + InterfaceBuilder, + WettingSimulation, +) from flowermd.tests.base_test import BaseTest -class TestDropletSimulation(BaseTest): - def test_run_droplet(self, polyethylene): - mol = polyethylene(num_mols=50, lengths=5) - system = Pack(molecules=mol, density=1.0) - system.apply_forcefield( +class TestSurfaceWetting(BaseTest): + def test_surface_wetting(self, polyethylene): + # create droplet + drop_mol = polyethylene(num_mols=50, lengths=5) + drop_system = Pack(molecules=drop_mol, density=1.0) + drop_system.apply_forcefield( force_field=OPLS_AA(), auto_scale=True, remove_charges=True, remove_hydrogens=True, r_cut=2.5, ) - sim = DropletSimulation( - initial_state=system.hoomd_snapshot, - forcefield=system.hoomd_forcefield, - reference_values=system.reference_values, + drop_sim = DropletSimulation( + initial_state=drop_system.hoomd_snapshot, + forcefield=drop_system.hoomd_forcefield, + reference_values=drop_system.reference_values, ) - sim.run_droplet( + drop_sim.run_droplet( shrink_kT=5.0, expand_kT=0.5, - hold_kT=1.5, - tau_kt=sim.dt * 100, - shrink_steps=1e4, - expand_steps=1e4, - hold_steps=1e4, + hold_kT=1.0, + tau_kt=drop_sim.dt * 100, + shrink_steps=2e5, + expand_steps=2e5, + hold_steps=1e3, shrink_period=10, expand_period=10, final_density=0.05, ) + # create graphene surface + surface = Graphene( + x_repeat=12, + y_repeat=12, + n_layers=2, + force_field=OPLS_AA(), + reference_values=drop_sim.reference_values, + ) + drop_sim.save_restart_gsd("droplet_restart.gsd") + drop_sim.pickle_forcefield("droplet_restart_ff.pkl") + # load drop ff + import pickle + with open("droplet_restart_ff.pkl", "rb") as handle: + drop_ff = pickle.load(handle) + # create interface + interface = InterfaceBuilder( + surface_snapshot=surface.surface_snapshot, + surface_ff=surface.surface_ff, + drop_snapshot="droplet_restart.gsd", + drop_ff=drop_ff, + drop_ref_values=drop_sim.reference_values, + box_height=15 * drop_sim.reference_values["length"], + gap=0.4 * drop_sim.reference_values["length"], + ) -class TestInterfaceBuilder(BaseTest): - pass - - -class TestWettingSimulation(BaseTest): - pass + # create wetting simulation + wetting_sim = WettingSimulation( + initial_state=interface.wetting_snapshot, + forcefield=interface.wetting_forces, + reference_values=interface.reference_values, + ) + wetting_sim.run_NVT(n_steps=200, kT=1.0, tau_kt=wetting_sim.dt * 100) + assert ( + interface.wetting_snapshot.particles.N + == drop_mol.n_particles + surface.surface_snapshot.particles.N + ) From be330b7e4eb4feadfebbc7ddf923a7ba123eb48f Mon Sep 17 00:00:00 2001 From: chrisjones4 Date: Tue, 21 Nov 2023 16:56:13 -0700 Subject: [PATCH 37/61] fix setting integrate group for surface --- .../modules/surface_wetting/surface_wetting.py | 16 ++++------------ 1 file changed, 4 insertions(+), 12 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index eed4744b..3c972684 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -394,17 +394,9 @@ def fix_surface(self, value): self._fix_surface = value if self.fix_surface: snapshot = self.state.get_snapshot() - droplet_types = np.array( - [i for i in snapshot.particles.types if not i.startswith("_")] - ) - droplet_type_idx = np.searchsorted( - snapshot.particles.types, droplet_types - ) - droplet_particle_idx = np.searchsorted( - snapshot.particles.typeid, droplet_type_idx - ) - self.integrate_group = hoomd.filter.Tags( - droplet_particle_idx.astype(np.uint32) - ) + droplet_types = [ + i for i in snapshot.particles.types if not i.startswith("_") + ] + self.integrate_group = hoomd.filter.Type(droplet_types) else: self.integrate_group = hoomd.filter.All() From 1c160cd6c441bff71dd0345c213f6a9f83492bef Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 21 Nov 2023 17:01:11 -0700 Subject: [PATCH 38/61] improve tests --- .../tests/modules/test_surface_wetting.py | 23 +++++++++++++++---- 1 file changed, 18 insertions(+), 5 deletions(-) diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index 6c2abd42..f9ab2ccf 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -1,3 +1,5 @@ +import gsd.hoomd + from flowermd.base import Pack from flowermd.library.forcefields import OPLS_AA from flowermd.library.surfaces import Graphene @@ -31,8 +33,8 @@ def test_surface_wetting(self, polyethylene): expand_kT=0.5, hold_kT=1.0, tau_kt=drop_sim.dt * 100, - shrink_steps=2e5, - expand_steps=2e5, + shrink_steps=2e2, + expand_steps=2e2, hold_steps=1e3, shrink_period=10, expand_period=10, @@ -40,8 +42,8 @@ def test_surface_wetting(self, polyethylene): ) # create graphene surface surface = Graphene( - x_repeat=12, - y_repeat=12, + x_repeat=2, + y_repeat=2, n_layers=2, force_field=OPLS_AA(), reference_values=drop_sim.reference_values, @@ -53,6 +55,9 @@ def test_surface_wetting(self, polyethylene): with open("droplet_restart_ff.pkl", "rb") as handle: drop_ff = pickle.load(handle) + # load drop snapshot + with gsd.hoomd.open("droplet_restart.gsd", "r") as traj: + drop_snapshot = traj[0] # create interface interface = InterfaceBuilder( surface_snapshot=surface.surface_snapshot, @@ -73,5 +78,13 @@ def test_surface_wetting(self, polyethylene): wetting_sim.run_NVT(n_steps=200, kT=1.0, tau_kt=wetting_sim.dt * 100) assert ( interface.wetting_snapshot.particles.N - == drop_mol.n_particles + surface.surface_snapshot.particles.N + == drop_snapshot.particles.N + surface.surface_snapshot.particles.N + ) + surface_types = [ + f"surface_{ptype}" + for ptype in surface.surface_snapshot.particles.types + ] + assert ( + interface.wetting_snapshot.particles.types + == surface_types + drop_snapshot.particles.types ) From 0dbb6dab4383bd16cb439fb37a6371aeec563ffc Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 22 Nov 2023 14:16:17 -0700 Subject: [PATCH 39/61] rename properties --- .../surface_wetting/surface_wetting.py | 20 +++++++++---------- .../tests/modules/test_surface_wetting.py | 8 ++++---- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 9184fe0a..f759a047 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -156,6 +156,16 @@ def __init__( self.surface_ptypes, ) + @property + def hoomd_snapshot(self): + """Get the wetting snapshot.""" + return self._wetting_snapshot + + @property + def hoomd_forces(self): + """Get the wetting forces.""" + return self._wetting_forces + def _build_snapshot(self): """Build a snapshot by combining the surface and droplet snapshots.""" wetting_snapshot = gsd.hoomd.Frame() @@ -332,16 +342,6 @@ def _adjust_particle_positions(self, wetting_box): wetting_pos = np.concatenate((surface_pos, drop_pos), axis=0) return wetting_pos - @property - def wetting_snapshot(self): - """Get the wetting snapshot.""" - return self._wetting_snapshot - - @property - def wetting_forces(self): - """Get the wetting forces.""" - return self._wetting_forces - class WettingSimulation(Simulation): """For simulating welding of an interface joint.""" diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index f9ab2ccf..52eb5209 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -71,13 +71,13 @@ def test_surface_wetting(self, polyethylene): # create wetting simulation wetting_sim = WettingSimulation( - initial_state=interface.wetting_snapshot, - forcefield=interface.wetting_forces, + initial_state=interface.hoomd_snapshot, + forcefield=interface.hoomd_forces, reference_values=interface.reference_values, ) wetting_sim.run_NVT(n_steps=200, kT=1.0, tau_kt=wetting_sim.dt * 100) assert ( - interface.wetting_snapshot.particles.N + interface.hoomd_snapshot.particles.N == drop_snapshot.particles.N + surface.surface_snapshot.particles.N ) surface_types = [ @@ -85,6 +85,6 @@ def test_surface_wetting(self, polyethylene): for ptype in surface.surface_snapshot.particles.types ] assert ( - interface.wetting_snapshot.particles.types + interface.hoomd_snapshot.particles.types == surface_types + drop_snapshot.particles.types ) From fdf60cd8b6f2181c3095d24bb0c8d7e585aecedd Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Wed, 22 Nov 2023 14:50:29 -0700 Subject: [PATCH 40/61] change graphene to inherit from system --- flowermd/library/surfaces.py | 98 +++++++++++++++++++++--------------- 1 file changed, 57 insertions(+), 41 deletions(-) diff --git a/flowermd/library/surfaces.py b/flowermd/library/surfaces.py index 485574cf..87bde30e 100644 --- a/flowermd/library/surfaces.py +++ b/flowermd/library/surfaces.py @@ -1,14 +1,13 @@ """Recipes to generate surfaces using mBuild.""" import mbuild as mb -from gmso.external import to_gsd_snapshot, to_hoomd_forcefield from mbuild.compound import Compound from mbuild.lattice import Lattice -from flowermd.base import Molecule +from flowermd.base import Molecule, System -class Graphene(Molecule): +class Graphene(System): """Create a rectangular graphene layer or multiple layers. Parameters @@ -24,10 +23,38 @@ class Graphene(Molecule): Note that setting `force_field` does not actually apply the forcefield to the molecule. The forcefield in this step is mainly used for validation purposes. + reference_values : dict, required + A dictionary of reference values for the surface. The keys of the + dictionary are "length", "energy", and "mass". The values of the + dictionary are unyt quantities. + r_cut : float, required + The cutoff radius for the Lennard-Jones interactions. periodicity : tuple of bools, length=3, optional, default=(True, True, False) # noqa: E501 Whether the Compound is periodic in the x, y, and z directions. If None is provided, the periodicity is set to `(False, False, False)` which is non-periodic in all directions. + auto_scale : bool, default=False + Set to true to use reduced simulation units. + distance, mass, and energy are scaled by the largest value + present in the system for each. + scale_charges : bool, default False + Set to true to scale charges to net zero. + remove_charges : bool, default False + Set to true to remove charges from the system. + remove_hydrogens : bool, default False + Set to true to remove hydrogen atoms from the system. + The masses and charges of the hydrogens are absorbed into + the heavy atoms they were bonded to. + pppm_resolution : tuple, default=(8, 8, 8) + The resolution used in + `hoomd.md.long_range.pppm.make_pppm_coulomb_force` representing + number of grid points in the x, y, and z directions. + ppmp_order : int, default=4 + The order used in + `hoomd.md.long_range.pppm.make_pppm_coulomb_force` representing + number of grid points in each direction to assign charges to. + nlist_buffer : float, default=0.4 + Neighborlist buffer for simulation cell. Notes ----- @@ -41,9 +68,17 @@ def __init__( x_repeat, y_repeat, n_layers, - force_field=None, + force_field, + reference_values, + r_cut, periodicity=(True, True, False), - reference_values=None, + auto_scale=False, + scale_charges=False, + remove_charges=False, + remove_hydrogens=False, + pppm_resolution=(8, 8, 8), + pppm_order=4, + nlist_buffer=0.4, ): surface = mb.Compound(periodicity=periodicity) spacings = [0.425, 0.246, 0.35] @@ -64,44 +99,25 @@ def __init__( ) surface.add(layers) surface.freud_generate_bonds("C", "C", dmin=0.14, dmax=0.145) + surface_mol = Molecule(num_mols=1, compound=surface) super(Graphene, self).__init__( - compound=surface, num_mols=1, force_field=force_field + molecules=[surface_mol], + density=1.0, + base_units=reference_values, ) - # get surface snapshot and forces - self.reference_values = reference_values - self._surface_snapshot = self._create_surface_snapshot() - - self._surface_ff = self._create_surface_forces() - - @property - def surface_snapshot(self): - """Get the hoomd snapshot of the surface.""" - return self._surface_snapshot - - @property - def surface_ff(self): - """Get the hoomd forcefield of the surface.""" - return self._surface_ff - - def _create_surface_snapshot(self): - """Get the surface snapshot.""" - snap, _ = to_gsd_snapshot( - top=self.gmso_molecule, - auto_scale=False, - base_units=self.reference_values, - ) - return snap - - def _create_surface_forces(self, r_cut=2.5): - """Get the surface hoomd forces.""" - force_list = [] - ff, refs = to_hoomd_forcefield( - top=self.gmso_molecule, + # apply forcefield to surface + self.apply_forcefield( r_cut=r_cut, - auto_scale=False, - base_units=self.reference_values, + force_field=force_field, + auto_scale=auto_scale, + scale_charges=scale_charges, + remove_charges=remove_charges, + remove_hydrogens=remove_hydrogens, + pppm_resolution=pppm_resolution, + pppm_order=pppm_order, + nlist_buffer=nlist_buffer, ) - for force in ff: - force_list.extend(ff[force]) - return force_list + + def _build_system(self): + return self.all_molecules[0] From 5f4d2e4c9af37ee42977a81f7417eedbf40a8e6a Mon Sep 17 00:00:00 2001 From: chrisjonesBSU Date: Wed, 22 Nov 2023 15:09:32 -0700 Subject: [PATCH 41/61] move apply_FF params outisde of init, add test to apply a FF --- flowermd/library/surfaces.py | 26 ++--------------------- flowermd/tests/library/test_surfaces.py | 28 +++++++++++++++++++------ 2 files changed, 24 insertions(+), 30 deletions(-) diff --git a/flowermd/library/surfaces.py b/flowermd/library/surfaces.py index 87bde30e..a216c44d 100644 --- a/flowermd/library/surfaces.py +++ b/flowermd/library/surfaces.py @@ -68,17 +68,8 @@ def __init__( x_repeat, y_repeat, n_layers, - force_field, - reference_values, - r_cut, + base_units=dict(), periodicity=(True, True, False), - auto_scale=False, - scale_charges=False, - remove_charges=False, - remove_hydrogens=False, - pppm_resolution=(8, 8, 8), - pppm_order=4, - nlist_buffer=0.4, ): surface = mb.Compound(periodicity=periodicity) spacings = [0.425, 0.246, 0.35] @@ -103,20 +94,7 @@ def __init__( super(Graphene, self).__init__( molecules=[surface_mol], density=1.0, - base_units=reference_values, - ) - - # apply forcefield to surface - self.apply_forcefield( - r_cut=r_cut, - force_field=force_field, - auto_scale=auto_scale, - scale_charges=scale_charges, - remove_charges=remove_charges, - remove_hydrogens=remove_hydrogens, - pppm_resolution=pppm_resolution, - pppm_order=pppm_order, - nlist_buffer=nlist_buffer, + base_units=base_units, ) def _build_system(self): diff --git a/flowermd/tests/library/test_surfaces.py b/flowermd/tests/library/test_surfaces.py index 44196972..2ff70a7b 100644 --- a/flowermd/tests/library/test_surfaces.py +++ b/flowermd/tests/library/test_surfaces.py @@ -1,4 +1,6 @@ -from flowermd.library import Graphene +import gsd.hoomd + +from flowermd.library import OPLS_AA, Graphene class TestSurfaces: @@ -9,13 +11,27 @@ def test_create_graphene_surface(self): n_layers=3, periodicity=(False, False, False), ) - assert surface.n_particles == 4 * 2 * 2 * 3 - assert surface.n_bonds == 54 + assert surface.system.n_particles == 4 * 2 * 2 * 3 + assert surface.system.n_bonds == 54 def test_graphene_with_periodicity(self): surface = Graphene( x_repeat=2, y_repeat=2, n_layers=3, periodicity=(True, True, False) ) - assert surface.n_particles == 4 * 2 * 2 * 3 - assert surface.periodicity == (True, True, False) - assert surface.n_bonds == 72 + assert surface.system.n_particles == 4 * 2 * 2 * 3 + assert surface.system.periodicity == (True, True, False) + assert surface.system.n_bonds == 72 + + def test_graphene_apply_ff(self): + surface = Graphene( + x_repeat=2, y_repeat=2, n_layers=2, periodicity=(True, True, False) + ) + surface.apply_forcefield( + r_cut=2.5, + force_field=OPLS_AA(), + auto_scale=True, + scale_charges=True, + remove_charges=False, + remove_hydrogens=False, + ) + assert isinstance(surface.hoomd_snapshot, gsd.hoomd.Frame) From c76cbd630f145214a1be8303cf1580544e64f356 Mon Sep 17 00:00:00 2001 From: chrisjonesBSU Date: Sun, 26 Nov 2023 22:16:09 -0700 Subject: [PATCH 42/61] fix some unit test errors --- flowermd/tests/modules/test_surface_wetting.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index 52eb5209..8f79f035 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -45,8 +45,7 @@ def test_surface_wetting(self, polyethylene): x_repeat=2, y_repeat=2, n_layers=2, - force_field=OPLS_AA(), - reference_values=drop_sim.reference_values, + base_units=drop_sim.reference_values, ) drop_sim.save_restart_gsd("droplet_restart.gsd") drop_sim.pickle_forcefield("droplet_restart_ff.pkl") @@ -60,8 +59,8 @@ def test_surface_wetting(self, polyethylene): drop_snapshot = traj[0] # create interface interface = InterfaceBuilder( - surface_snapshot=surface.surface_snapshot, - surface_ff=surface.surface_ff, + surface_snapshot=surface.hoomd_snapshot, + surface_ff=surface.hoomd_forcefield, drop_snapshot="droplet_restart.gsd", drop_ff=drop_ff, drop_ref_values=drop_sim.reference_values, From 2057ff0c47b2165430eed236890b020c01882407 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 27 Nov 2023 12:46:28 -0700 Subject: [PATCH 43/61] fix docstring type for kT --- flowermd/base/simulation.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/flowermd/base/simulation.py b/flowermd/base/simulation.py index 33f7b000..5ac38067 100644 --- a/flowermd/base/simulation.py +++ b/flowermd/base/simulation.py @@ -612,7 +612,7 @@ def run_update_volume( Number of steps to run during volume update. period : int, required The number of steps ran between each box update iteration. - kT : int or hoomd.variant.Ramp, required + kT : float or hoomd.variant.Ramp, required The temperature to use during volume update. tau_kt : float, required Thermostat coupling period (in simulation time units). From 888c01e80628342e24b383d666f3108d159ccf2d Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 27 Nov 2023 12:47:51 -0700 Subject: [PATCH 44/61] set the ref values in apply_forcefield if there is none --- flowermd/base/system.py | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/flowermd/base/system.py b/flowermd/base/system.py index b59d74ab..cbe1befd 100644 --- a/flowermd/base/system.py +++ b/flowermd/base/system.py @@ -586,21 +586,27 @@ def apply_forcefield( if scale_charges and not remove_charges: self._scale_charges() - epsilons = [ - s.atom_type.parameters["epsilon"] for s in self.gmso_system.sites - ] - sigmas = [ - s.atom_type.parameters["sigma"] for s in self.gmso_system.sites - ] - masses = [s.mass for s in self.gmso_system.sites] + if not self._reference_values: + epsilons = [ + s.atom_type.parameters["epsilon"] + for s in self.gmso_system.sites + ] + sigmas = [ + s.atom_type.parameters["sigma"] for s in self.gmso_system.sites + ] + masses = [s.mass for s in self.gmso_system.sites] - energy_scale = np.max(epsilons) if self.auto_scale else 1.0 - length_scale = np.max(sigmas) if self.auto_scale else 1.0 - mass_scale = np.max(masses) if self.auto_scale else 1.0 + energy_scale = np.max(epsilons) if self.auto_scale else 1.0 + length_scale = np.max(sigmas) if self.auto_scale else 1.0 + mass_scale = np.max(masses) if self.auto_scale else 1.0 - self._reference_values["energy"] = energy_scale * epsilons[0].unit_array - self._reference_values["length"] = length_scale * sigmas[0].unit_array - self._reference_values["mass"] = mass_scale * masses[0].unit_array + self._reference_values["energy"] = ( + energy_scale * epsilons[0].unit_array + ) + self._reference_values["length"] = ( + length_scale * sigmas[0].unit_array + ) + self._reference_values["mass"] = mass_scale * masses[0].unit_array if remove_hydrogens: self.remove_hydrogens() From 0b3cb3e27f56a1de858aa8a4f176b0e2ed497ae2 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 27 Nov 2023 12:49:28 -0700 Subject: [PATCH 45/61] add shrink density parameter to run_droplet;add docstring --- .../surface_wetting/surface_wetting.py | 44 ++++++++++++++++++- 1 file changed, 42 insertions(+), 2 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index f759a047..be25e7d5 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -47,6 +47,7 @@ def run_droplet( shrink_kT, shrink_steps, shrink_period, + shrink_density, expand_kT, expand_steps, expand_period, @@ -55,14 +56,53 @@ def run_droplet( final_density, tau_kt, ): - """Run droplet simulation.""" + """Run droplet simulation. + + The steps for creating a droplet are: + 1. Shrink the box to a high density (i.e. `shrink_density`) at a high + temperature (i.e. `shrink_kT`) to get the droplet to form. + 2. Expand the box back to a low density (i.e. 'final_density') at a low + temperature (i.e. `expand_kT`). Keeping the temperature low will keep + the droplet from falling apart. + 3. Run the simulation at the `final_density` and low temperature + (i.e. `hold_kT`) to equilibrate the droplet. + + + Parameters + ---------- + shrink_kT : float or hoomd.variant.Ramp, required + The temperature to run the simulation at while shrinking. + shrink_steps : int, required + The number of steps to run the simulation while shrinking. + shrink_period : int, required + The number of steps between updates to the box size while shrinking. + shrink_density : float, required + The high density to shrink the box to. + Note: the units of the density are in g/cm^3. + expand_kT : float or hoomd.variant.Ramp, required + The temperature to run the simulation at while expanding. + expand_steps : int, required + The number of steps to run the simulation while expanding. + expand_period : int, required + The number of steps between updates to the box size while expanding. + hold_kT : float or hoomd.variant.Ramp, required + The temperature to run the simulation at while equilibrating. + hold_steps : int, required + The number of steps to run the simulation while equilibrating. + final_density : float, required + The low density to equilibrate the box to. + Note: the units of the density are in g/cm^3. + tau_kt : float, required + The time constant for the thermostat. + + """ # Shrink down to high density self.run_update_volume( n_steps=shrink_steps, period=shrink_period, kT=shrink_kT, tau_kt=tau_kt, - final_density=1.4 * (u.g / (u.cm**3)), + final_density=shrink_density * (u.g / (u.cm**3)), write_at_start=True, ) # Expand back up to low density From 7bcb6b8d08d37820f4a61ba8920ab39823e17ebe Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 27 Nov 2023 12:55:23 -0700 Subject: [PATCH 46/61] add droplet unit test --- .../tests/modules/test_surface_wetting.py | 111 +++++++++--------- 1 file changed, 56 insertions(+), 55 deletions(-) diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index 8f79f035..fef225e8 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -1,4 +1,6 @@ import gsd.hoomd +import numpy as np +import unyt as u from flowermd.base import Pack from flowermd.library.forcefields import OPLS_AA @@ -11,11 +13,10 @@ from flowermd.tests.base_test import BaseTest -class TestSurfaceWetting(BaseTest): - def test_surface_wetting(self, polyethylene): - # create droplet - drop_mol = polyethylene(num_mols=50, lengths=5) - drop_system = Pack(molecules=drop_mol, density=1.0) +class TestDropletSimulation(BaseTest): + def test_droplet_sim(self, polyethylene): + drop_mol = polyethylene(num_mols=10, lengths=5) + drop_system = Pack(molecules=drop_mol, density=0.1) drop_system.apply_forcefield( force_field=OPLS_AA(), auto_scale=True, @@ -30,60 +31,60 @@ def test_surface_wetting(self, polyethylene): ) drop_sim.run_droplet( shrink_kT=5.0, - expand_kT=0.5, - hold_kT=1.0, - tau_kt=drop_sim.dt * 100, - shrink_steps=2e2, - expand_steps=2e2, - hold_steps=1e3, + shrink_steps=200, shrink_period=10, + shrink_density=0.2, + expand_kT=0.5, + expand_steps=200, expand_period=10, + hold_kT=1.0, + hold_steps=100, final_density=0.05, + tau_kt=drop_sim.dt * 100, ) - # create graphene surface - surface = Graphene( - x_repeat=2, - y_repeat=2, - n_layers=2, - base_units=drop_sim.reference_values, + assert np.isclose( + drop_sim.density.to(u.g / u.cm**3).value, 0.05, atol=1e-2 ) - drop_sim.save_restart_gsd("droplet_restart.gsd") - drop_sim.pickle_forcefield("droplet_restart_ff.pkl") - # load drop ff - import pickle - with open("droplet_restart_ff.pkl", "rb") as handle: - drop_ff = pickle.load(handle) - # load drop snapshot - with gsd.hoomd.open("droplet_restart.gsd", "r") as traj: - drop_snapshot = traj[0] - # create interface - interface = InterfaceBuilder( - surface_snapshot=surface.hoomd_snapshot, - surface_ff=surface.hoomd_forcefield, - drop_snapshot="droplet_restart.gsd", - drop_ff=drop_ff, - drop_ref_values=drop_sim.reference_values, - box_height=15 * drop_sim.reference_values["length"], - gap=0.4 * drop_sim.reference_values["length"], - ) - # create wetting simulation - wetting_sim = WettingSimulation( - initial_state=interface.hoomd_snapshot, - forcefield=interface.hoomd_forces, - reference_values=interface.reference_values, - ) - wetting_sim.run_NVT(n_steps=200, kT=1.0, tau_kt=wetting_sim.dt * 100) - assert ( - interface.hoomd_snapshot.particles.N - == drop_snapshot.particles.N + surface.surface_snapshot.particles.N - ) - surface_types = [ - f"surface_{ptype}" - for ptype in surface.surface_snapshot.particles.types - ] - assert ( - interface.hoomd_snapshot.particles.types - == surface_types + drop_snapshot.particles.types - ) +class TestSurfaceWetting(BaseTest): + def test_surface_wetting(self, polyethylene): + pass + # load the droplet snapshot + + # recreate droplet forcefield + + # load graphene surface + + # recreate graphene forcefield + + # create interface + # interface = InterfaceBuilder( + # surface_snapshot=surface.hoomd_snapshot, + # surface_ff=surface.hoomd_forcefield, + # drop_snapshot="droplet_restart.gsd", + # drop_ff=drop_ff, + # drop_ref_values=drop_sim.reference_values, + # box_height=15 * drop_sim.reference_values["length"], + # gap=0.4 * drop_sim.reference_values["length"], + # ) + # + # # create wetting simulation + # wetting_sim = WettingSimulation( + # initial_state=interface.hoomd_snapshot, + # forcefield=interface.hoomd_forces, + # reference_values=interface.reference_values, + # ) + # wetting_sim.run_NVT(n_steps=200, kT=1.0, tau_kt=wetting_sim.dt * 100) + # assert ( + # interface.hoomd_snapshot.particles.N + # == drop_snapshot.particles.N + surface.surface_snapshot.particles.N + # ) + # surface_types = [ + # f"surface_{ptype}" + # for ptype in surface.surface_snapshot.particles.types + # ] + # assert ( + # interface.hoomd_snapshot.particles.types + # == surface_types + drop_snapshot.particles.types + # ) From e2de5ffa100832fb62d02966d26a9d76ee6238a8 Mon Sep 17 00:00:00 2001 From: chrisjonesBSU Date: Mon, 27 Nov 2023 14:23:19 -0700 Subject: [PATCH 47/61] skip problematic tests for now --- flowermd/tests/base/test_system.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/flowermd/tests/base/test_system.py b/flowermd/tests/base/test_system.py index 73b96d77..be321043 100644 --- a/flowermd/tests/base/test_system.py +++ b/flowermd/tests/base/test_system.py @@ -167,6 +167,7 @@ def test_remove_hydrogen_no_hydrogen(self, benzene_molecule): with pytest.warns(): system.remove_hydrogens() + @pytest.mark.skip(reason="Debugging shared test data") def test_add_mass_charges(self, benzene_molecule): benzene_mols = benzene_molecule(n_mols=1) system = Pack( @@ -215,6 +216,7 @@ def test_mass(self, pps_molecule): system.mass, ((12.011 * 6) + (1.008 * 6) + 32.06) * 20, atol=1e-4 ) + @pytest.mark.skip(reason="Debugging shared test data") def test_ref_length(self, polyethylene): polyethylene = polyethylene(lengths=5, num_mols=5) system = Pack( @@ -234,6 +236,7 @@ def test_ref_length(self, polyethylene): assert np.allclose(calc_box[1], system.box.Ly, atol=1e-2) assert np.allclose(calc_box[2], system.box.Lz, atol=1e-2) + @pytest.mark.skip(reason="Debugging shared test data") def test_ref_mass(self, polyethylene): polyethylene = polyethylene(lengths=5, num_mols=5) system = Pack( @@ -250,6 +253,7 @@ def test_ref_mass(self, polyethylene): atol=1e-1, ) + @pytest.mark.skip(reason="Debugging shared test data") def test_ref_energy(self, polyethylene): polyethylene = polyethylene(lengths=5, num_mols=5) system = Pack( From d7a591abb413e50d1ed0b998749cce6d27e1655d Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Mon, 27 Nov 2023 15:43:36 -0700 Subject: [PATCH 48/61] complete interfacebuilder tests --- .../surface_wetting/surface_wetting.py | 2 +- flowermd/tests/assets/graphene_snapshot.gsd | Bin 0 -> 632674 bytes .../tests/assets/polyethylene_droplet.gsd | Bin 0 -> 319533 bytes flowermd/tests/base_test.py | 8 ++ .../tests/modules/test_surface_wetting.py | 108 +++++++++++------- 5 files changed, 75 insertions(+), 43 deletions(-) create mode 100644 flowermd/tests/assets/graphene_snapshot.gsd create mode 100644 flowermd/tests/assets/polyethylene_droplet.gsd diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index be25e7d5..7a8d3a60 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -159,7 +159,7 @@ def __init__( box_height : unyt.unyt_quantity or float, required The height of the simulation box. gap : unyt.unyt_quantity or float, required - The gap between the droplet and the surface.' + The gap between the droplet and the surface. 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a/flowermd/tests/base_test.py +++ b/flowermd/tests/base_test.py @@ -275,3 +275,11 @@ def polyethylene_droplet(self): @pytest.fixture() def graphene_snapshot(self): return os.path.join(ASSETS_DIR, "graphene_snapshot.gsd") + + @pytest.fixture() + def surface_wetting_init_snapshot(self): + return os.path.join(ASSETS_DIR, "surface_wetting_init.gsd") + + @pytest.fixture() + def surface_wetting_init_ff(self): + return os.path.join(ASSETS_DIR, "surface_wetting_ff.pkl") diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index 1ff1dd9f..26ef5ad5 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -5,7 +5,11 @@ from flowermd.base import Pack from flowermd.library.forcefields import OPLS_AA from flowermd.library.surfaces import Graphene -from flowermd.modules.surface_wetting import DropletSimulation, InterfaceBuilder +from flowermd.modules.surface_wetting import ( + DropletSimulation, + InterfaceBuilder, + WettingSimulation, +) from flowermd.tests.base_test import BaseTest @@ -85,13 +89,6 @@ def test_interface_builder( + drop_snapshot.particles.types ) - assert np.isclose( - interface.hoomd_snapshot.configuration.box[2] - * polyethylene_ref_values["length"].value, - 15, - atol=1e-2, - ) - # test z gap assert np.isclose( np.abs( @@ -112,3 +109,26 @@ def test_interface_builder( 0.4, atol=1e-2, ) + + +class TestWettingSimulation(BaseTest): + def test_wetting_sim( + self, surface_wetting_init_snapshot, surface_wetting_init_ff + ): + # load surface wetting init snapshot + snapshot = gsd.hoomd.open(surface_wetting_init_snapshot)[0] + # load ff from pickle + import pickle + + with open(surface_wetting_init_ff, "rb") as handle: + ff = pickle.load(handle) + wetting_sim = WettingSimulation( + initial_state=snapshot, + forcefield=ff, + fix_surface=True, + ) + wetting_sim.run_NVT( + kT=1.0, + tau_kt=1, + n_steps=1e3, + ) From 2ba0527f1da736de6ac6fa386ff1b480421a9383 Mon Sep 17 00:00:00 2001 From: chrisjonesBSU Date: Mon, 27 Nov 2023 16:18:05 -0700 Subject: [PATCH 50/61] use npisclose in test --- flowermd/tests/utils/test_actions.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/flowermd/tests/utils/test_actions.py b/flowermd/tests/utils/test_actions.py index 95bb6d66..3955bfc3 100644 --- a/flowermd/tests/utils/test_actions.py +++ b/flowermd/tests/utils/test_actions.py @@ -1,6 +1,7 @@ import copy import hoomd +import numpy as np from flowermd.tests import BaseTest from flowermd.utils import ScaleEpsilon, ScaleSigma @@ -33,4 +34,8 @@ def test_scale_sigma(self, benzene_simulation): sim.run_NVT(n_steps=10, kT=1.0, tau_kt=1.0) new_lj_force = sim._lj_force().params for k in old_lj_force.keys(): - assert new_lj_force[k]["sigma"] == old_lj_force[k]["sigma"] + 0.5 + assert np.isclose( + new_lj_force[k]["sigma"], + old_lj_force[k]["sigma"] + 0.5, + atol=0.0001, + ) From a5fd5eaa1510b1182f0a5466277c6416edd87fc4 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 28 Nov 2023 10:28:57 -0700 Subject: [PATCH 51/61] use predefined ref values --- flowermd/tests/modules/test_surface_wetting.py | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/flowermd/tests/modules/test_surface_wetting.py b/flowermd/tests/modules/test_surface_wetting.py index 26ef5ad5..d814debd 100644 --- a/flowermd/tests/modules/test_surface_wetting.py +++ b/flowermd/tests/modules/test_surface_wetting.py @@ -55,7 +55,11 @@ def test_interface_builder( drop_snapshot = gsd.hoomd.open(polyethylene_droplet)[0] # recreate droplet forcefield polyethylene_ff = polyethylene_system.hoomd_forcefield - polyethylene_ref_values = polyethylene_system.reference_values + drop_refs = { + "energy": u.unyt_quantity(0.276144, "kJ/mol"), + "length": u.unyt_quantity(0.35, "nm"), + "mass": u.unyt_quantity(12.011, "amu"), + } # load surface snapshot surface_snapshot = gsd.hoomd.open(graphene_snapshot)[0] @@ -64,7 +68,7 @@ def test_interface_builder( x_repeat=2, y_repeat=2, n_layers=2, - base_units=polyethylene_ref_values, + base_units=drop_refs, ) graphene.apply_forcefield(force_field=OPLS_AA(), r_cut=2.5) graphene_ff = graphene.hoomd_forcefield @@ -75,7 +79,7 @@ def test_interface_builder( surface_ff=graphene_ff, drop_snapshot=drop_snapshot, drop_ff=polyethylene_ff, - drop_ref_values=polyethylene_ref_values, + drop_ref_values=drop_refs, box_height=15 * u.nm, gap=0.4 * u.nm, ) @@ -88,6 +92,12 @@ def test_interface_builder( == [f"_{ptype}" for ptype in surface_snapshot.particles.types] + drop_snapshot.particles.types ) + assert np.isclose( + interface.hoomd_snapshot.configuration.box[2] + * drop_refs["length"].value, + 15, + atol=1e-2, + ) # test z gap assert np.isclose( @@ -105,7 +115,7 @@ def test_interface_builder( axis=0, )[2] ) - * polyethylene_ref_values["length"].value, + * drop_refs["length"].value, 0.4, atol=1e-2, ) From d5393a0f5d84389418b5ad1ddc0de3fa7833143a Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 28 Nov 2023 10:46:00 -0700 Subject: [PATCH 52/61] fixed skipped tests by setting base_units=dict() when creating the system --- flowermd/tests/base/test_system.py | 24 ++++-------------------- 1 file changed, 4 insertions(+), 20 deletions(-) diff --git a/flowermd/tests/base/test_system.py b/flowermd/tests/base/test_system.py index be321043..d62b3e7f 100644 --- a/flowermd/tests/base/test_system.py +++ b/flowermd/tests/base/test_system.py @@ -167,13 +167,9 @@ def test_remove_hydrogen_no_hydrogen(self, benzene_molecule): with pytest.warns(): system.remove_hydrogens() - @pytest.mark.skip(reason="Debugging shared test data") def test_add_mass_charges(self, benzene_molecule): benzene_mols = benzene_molecule(n_mols=1) - system = Pack( - molecules=[benzene_mols], - density=0.8, - ) + system = Pack(molecules=[benzene_mols], density=0.8, base_units=dict()) system.apply_forcefield( r_cut=2.5, force_field=OPLS_AA(), @@ -216,13 +212,9 @@ def test_mass(self, pps_molecule): system.mass, ((12.011 * 6) + (1.008 * 6) + 32.06) * 20, atol=1e-4 ) - @pytest.mark.skip(reason="Debugging shared test data") def test_ref_length(self, polyethylene): polyethylene = polyethylene(lengths=5, num_mols=5) - system = Pack( - molecules=[polyethylene], - density=1.0, - ) + system = Pack(molecules=[polyethylene], density=1.0, base_units=dict()) system.apply_forcefield( r_cut=2.5, force_field=[OPLS_AA()], auto_scale=True ) @@ -236,13 +228,9 @@ def test_ref_length(self, polyethylene): assert np.allclose(calc_box[1], system.box.Ly, atol=1e-2) assert np.allclose(calc_box[2], system.box.Lz, atol=1e-2) - @pytest.mark.skip(reason="Debugging shared test data") def test_ref_mass(self, polyethylene): polyethylene = polyethylene(lengths=5, num_mols=5) - system = Pack( - molecules=[polyethylene], - density=1.0, - ) + system = Pack(molecules=[polyethylene], density=1.0, base_units=dict()) system.apply_forcefield( r_cut=2.5, force_field=[OPLS_AA()], auto_scale=True ) @@ -253,13 +241,9 @@ def test_ref_mass(self, polyethylene): atol=1e-1, ) - @pytest.mark.skip(reason="Debugging shared test data") def test_ref_energy(self, polyethylene): polyethylene = polyethylene(lengths=5, num_mols=5) - system = Pack( - molecules=[polyethylene], - density=1.0, - ) + system = Pack(molecules=[polyethylene], density=1.0, base_units=dict()) system.apply_forcefield( r_cut=2.5, force_field=[OPLS_AA()], auto_scale=True ) From 3f96a05bce99bc53d2e7512efd53b27012beb6e4 Mon Sep 17 00:00:00 2001 From: chrisjonesBSU Date: Tue, 28 Nov 2023 10:54:07 -0700 Subject: [PATCH 53/61] beginning of a surface wetting tutorial --- tutorials/5-flowerMD-surface-wetting.ipynb | 645 +++++++++++++++++++++ 1 file changed, 645 insertions(+) create mode 100644 tutorials/5-flowerMD-surface-wetting.ipynb diff --git a/tutorials/5-flowerMD-surface-wetting.ipynb b/tutorials/5-flowerMD-surface-wetting.ipynb new file mode 100644 index 00000000..9b8cfc1a --- /dev/null +++ b/tutorials/5-flowerMD-surface-wetting.ipynb @@ -0,0 +1,645 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "03fb3c31-28c5-4520-a85e-b9828f20c2e4", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/mdtraj/formats/__init__.py:6: DeprecationWarning: 'xdrlib' is deprecated and slated for removal in Python 3.13\n", + " from .xtc import XTCTrajectoryFile\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/mbuild/recipes/__init__.py:13: DeprecationWarning: SelectableGroups dict interface is deprecated. Use select.\n", + " entry_points = metadata.entry_points()[\"mbuild.plugins\"]\n" + ] + } + ], + "source": [ + "from flowermd.base.system import Pack\n", + "from flowermd.library.polymers import PolyEthylene\n", + "from flowermd.library.surfaces import Graphene\n", + "from flowermd.library.forcefields import OPLS_AA" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "620ce655-2c44-43a8-9a7a-2cedc148ff99", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/foyer/validator.py:165: ValidationWarning: You have empty smart definition(s)\n", + " warn(\"You have empty smart definition(s)\", ValidationWarning)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/atom_type.py:198: UserWarning: Masses are assumed to be in units of g/mol\n", + " warnings.warn(UNIT_WARNING_STRING.format(\"Masses\", \"g/mol\"))\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/atom_type.py:209: UserWarning: Charges are assumed to be in units of elementary charge\n", + " warnings.warn(\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:871: UserWarning: An equivalent connection already exists. Providing the existing equivalent Connection.\n", + " warnings.warn(\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, CT, HC and HC is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_135, opls_136, opls_140 and opls_140 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, HC, HC and HC is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_135, opls_140, opls_140 and opls_140 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_135, opls_140 and opls_140 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, CT, HC and CT is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_135, opls_140 and opls_136 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, HC, HC and CT is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_140, opls_140 and opls_136 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, CT, CT and HC is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_136, opls_136 and opls_140 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_136, opls_140 and opls_140 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_136, opls_140 and opls_136 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_136, opls_135 and opls_140 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n", + " all_scales[index][scaling_interaction_idxes[interaction]] = value\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n", + " all_scales[index][scaling_interaction_idxes[interaction]] = value\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/atom.py:135: UserWarning: Charges are assumed to be in units of elementary charge\n", + " warnings.warn(\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "No charged group detected, skipping electrostatics.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:1247: UserWarning: RyckaertBellemansTorsionPotential will be converted to OPLSTorsionPotential.\n", + " warnings.warn(\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:562: UserWarning: Orthorhombic box detected\n", + " warnings.warn(\"Orthorhombic box detected\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:117: NotYetImplementedWarning: Only writing particle, bond, sangle, proper and improper dihedral information.Special pairs are not currently written to GSD files\n", + " warnings.warn(\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:274: UserWarning: Shifting coordinates to [-L/2, L/2]\n", + " warnings.warn(\"Shifting coordinates to [-L/2, L/2]\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:378: UserWarning: 580 bonds detected\n", + " warnings.warn(f\"{top.n_bonds} bonds detected\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:410: UserWarning: 1 unique bond types detected\n", + " warnings.warn(f\"{len(unique_bond_types)} unique bond types detected\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:457: UserWarning: 560 angles detected\n", + " warnings.warn(f\"{top.n_angles} angles detected\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:458: UserWarning: 1 unique angle types detected\n", + " warnings.warn(f\"{len(unique_angle_types)} unique angle types detected\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:503: UserWarning: 540 dihedrals detected\n", + " warnings.warn(f\"{top.n_dihedrals} dihedrals detected\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:504: UserWarning: 1 unique dihedral types detected\n", + " warnings.warn(\n" + ] + } + ], + "source": [ + "polyethylene = PolyEthylene(lengths=15, num_mols=20)\n", + "system = Pack(molecules=polyethylene, density=1.0)\n", + "system.apply_forcefield(force_field=OPLS_AA(), remove_charges=True, remove_hydrogens=True, auto_scale=True, r_cut=2.5)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "1a685c3d-ba9f-4db9-9aee-02e61526e2f0", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/mbuild/utils/decorators.py:134: Warning: freud_generate_bonds is an experimental feature and is not subject to follow standard deprecation cycles. Use at your own risk! \n", + " warn(\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CA, CA, CA and CA is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_145, opls_145, opls_145 and opls_145 is missing from the ForceField.\n", + " warnings.warn(msg)\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n", + " all_scales[index][scaling_interaction_idxes[interaction]] = value\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n", + " all_scales[index][scaling_interaction_idxes[interaction]] = value\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "No charged group detected, skipping electrostatics.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:378: UserWarning: 2400 bonds detected\n", + " warnings.warn(f\"{top.n_bonds} bonds detected\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:457: UserWarning: 4800 angles detected\n", + " warnings.warn(f\"{top.n_angles} angles detected\")\n", + "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:503: UserWarning: 9600 dihedrals detected\n", + " warnings.warn(f\"{top.n_dihedrals} dihedrals detected\")\n" + ] + } + ], + "source": [ + "graphene = Graphene(x_repeat=20, y_repeat=20, n_layers=1)\n", + "graphene.apply_forcefield(force_field=OPLS_AA(), remove_charges=True, auto_scale=True, r_cut=2.)" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "61a5936f-09c8-4e93-a029-a5b6d8822fce", + "metadata": {}, + "outputs": [], + "source": [ + "# Run simulation to create a Poly(ethylene) droplet:" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "a37a21d6-4185-4ecf-b3c3-112a4436cdae", + "metadata": {}, + "outputs": [], + "source": [ + "from flowermd.modules.surface_wetting import DropletSimulation" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "e03743b2-4369-4f86-97ec-a3940f17e798", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Initializing simulation state from a gsd.hoomd.Frame.\n" + ] + } + ], + "source": [ + "droplet_sim = DropletSimulation.from_system(system)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "783cd66b-c965-4298-9c5d-a3b3bc8bc662", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Step 5500 of 1000000; TPS: 5629.44; ETA: 2.9 minutes\n", + "Step 11000 of 1000000; TPS: 6020.25; ETA: 2.7 minutes\n", + "Step 16500 of 1000000; TPS: 6101.04; ETA: 2.7 minutes\n", + "Step 22000 of 1000000; TPS: 6069.84; ETA: 2.7 minutes\n", + "Step 27500 of 1000000; TPS: 6053.68; ETA: 2.7 minutes\n", + "Step 33000 of 1000000; TPS: 6050.22; ETA: 2.7 minutes\n", + "Step 38500 of 1000000; TPS: 6029.2; ETA: 2.7 minutes\n", + "Step 44000 of 1000000; TPS: 5993.31; ETA: 2.7 minutes\n", + "Step 49500 of 1000000; TPS: 5961.91; ETA: 2.7 minutes\n", + "Step 55000 of 1000000; TPS: 5931.73; ETA: 2.7 minutes\n", + "Step 60500 of 1000000; TPS: 5901.15; ETA: 2.7 minutes\n", + "Step 66000 of 1000000; TPS: 5878.07; ETA: 2.6 minutes\n", + "Step 71500 of 1000000; TPS: 5850.21; ETA: 2.6 minutes\n", + "Step 77000 of 1000000; TPS: 5819.57; ETA: 2.6 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TPS: 4743.69; ETA: 2.0 minutes\n", + "Step 440000 of 1000000; TPS: 4730.39; ETA: 2.0 minutes\n", + "Step 445500 of 1000000; TPS: 4717.79; ETA: 2.0 minutes\n", + "Step 451000 of 1000000; TPS: 4704.56; ETA: 1.9 minutes\n", + "Step 456500 of 1000000; TPS: 4691.13; ETA: 1.9 minutes\n", + "Step 462000 of 1000000; TPS: 4677.38; ETA: 1.9 minutes\n", + "Step 467500 of 1000000; TPS: 4664.12; ETA: 1.9 minutes\n", + "Step 473000 of 1000000; TPS: 4651.22; ETA: 1.9 minutes\n", + "Step 478500 of 1000000; TPS: 4637.91; ETA: 1.9 minutes\n", + "Step 484000 of 1000000; TPS: 4624.12; ETA: 1.9 minutes\n", + "Step 489500 of 1000000; TPS: 4610.55; ETA: 1.8 minutes\n", + "Step 495000 of 1000000; TPS: 4596.14; ETA: 1.8 minutes\n", + "Step 500500 of 1000000; TPS: 4581.64; ETA: 1.8 minutes\n", + "Step 506000 of 1000000; TPS: 4566.76; ETA: 1.8 minutes\n", + "Step 511500 of 1000000; TPS: 4551.76; ETA: 1.8 minutes\n", + "Step 517000 of 1000000; TPS: 4536.41; ETA: 1.8 minutes\n", + "Step 522500 of 1000000; TPS: 4521.49; ETA: 1.8 minutes\n", + "Step 528000 of 1000000; TPS: 4506.3; ETA: 1.7 minutes\n", + "Step 533500 of 1000000; TPS: 4490.81; ETA: 1.7 minutes\n", + "Step 539000 of 1000000; TPS: 4475.23; ETA: 1.7 minutes\n", + "Step 544500 of 1000000; TPS: 4458.99; ETA: 1.7 minutes\n", + "Step 550000 of 1000000; TPS: 4444.19; ETA: 1.7 minutes\n", + "Step 555500 of 1000000; TPS: 4429.65; ETA: 1.7 minutes\n", + "Step 561000 of 1000000; TPS: 4416.12; ETA: 1.7 minutes\n", + "Step 566500 of 1000000; TPS: 4402.47; ETA: 1.6 minutes\n", + "Step 572000 of 1000000; TPS: 4387.6; ETA: 1.6 minutes\n", + "Step 577500 of 1000000; TPS: 4372.64; ETA: 1.6 minutes\n", + "Step 583000 of 1000000; TPS: 4358.16; ETA: 1.6 minutes\n", + "Step 588500 of 1000000; TPS: 4343.99; ETA: 1.6 minutes\n", + "Step 594000 of 1000000; TPS: 4328.73; ETA: 1.6 minutes\n", + "Step 599500 of 1000000; TPS: 4312.94; ETA: 1.5 minutes\n", + "Step 605000 of 1000000; TPS: 4296.54; ETA: 1.5 minutes\n", + "Step 610500 of 1000000; TPS: 4279.2; ETA: 1.5 minutes\n", + "Step 616000 of 1000000; TPS: 4261.28; ETA: 1.5 minutes\n", + "Step 621500 of 1000000; TPS: 4244.41; ETA: 1.5 minutes\n", + "Step 627000 of 1000000; TPS: 4228.13; ETA: 1.5 minutes\n", + "Step 632500 of 1000000; TPS: 4212.27; ETA: 1.5 minutes\n", + "Step 638000 of 1000000; TPS: 4197.34; ETA: 1.4 minutes\n", + "Step 643500 of 1000000; TPS: 4181.59; ETA: 1.4 minutes\n", + "Step 649000 of 1000000; TPS: 4166.87; ETA: 1.4 minutes\n", + "Step 654500 of 1000000; TPS: 4153.05; ETA: 1.4 minutes\n", + "Step 660000 of 1000000; TPS: 4138.82; ETA: 1.4 minutes\n", + "Step 665500 of 1000000; TPS: 4124.85; ETA: 1.4 minutes\n", + "Step 671000 of 1000000; TPS: 4109.92; ETA: 1.3 minutes\n", + "Step 676500 of 1000000; TPS: 4093.75; ETA: 1.3 minutes\n", + "Step 682000 of 1000000; TPS: 4077.91; ETA: 1.3 minutes\n", + "Step 687500 of 1000000; TPS: 4062.28; ETA: 1.3 minutes\n", + "Step 693000 of 1000000; TPS: 4047.23; ETA: 1.3 minutes\n", + "Step 698500 of 1000000; TPS: 4032.04; ETA: 1.2 minutes\n", + "Step 704000 of 1000000; TPS: 4016.44; ETA: 1.2 minutes\n", + "Step 709500 of 1000000; TPS: 4001.62; ETA: 1.2 minutes\n", + "Step 715000 of 1000000; TPS: 3986.04; ETA: 1.2 minutes\n", + "Step 720500 of 1000000; TPS: 3970.14; ETA: 1.2 minutes\n", + "Step 726000 of 1000000; TPS: 3953.35; ETA: 1.2 minutes\n", + "Step 731500 of 1000000; TPS: 3936.56; ETA: 1.1 minutes\n", + "Step 737000 of 1000000; TPS: 3919.56; ETA: 1.1 minutes\n", + "Step 742500 of 1000000; TPS: 3902.95; ETA: 1.1 minutes\n", + "Step 748000 of 1000000; TPS: 3887.3; ETA: 1.1 minutes\n", + "Step 753500 of 1000000; TPS: 3870.75; ETA: 1.1 minutes\n", + "Step 759000 of 1000000; TPS: 3853.5; ETA: 1.0 minutes\n", + "Step 764500 of 1000000; TPS: 3836.54; ETA: 1.0 minutes\n", + "Step 770000 of 1000000; TPS: 3819.57; ETA: 1.0 minutes\n", + "Step 775500 of 1000000; TPS: 3802.71; ETA: 1.0 minutes\n", + "Step 781000 of 1000000; TPS: 3785.31; ETA: 1.0 minutes\n", + "Step 786500 of 1000000; TPS: 3768.04; ETA: 0.9 minutes\n", + "Step 792000 of 1000000; TPS: 3751.35; ETA: 0.9 minutes\n", + "Step 797500 of 1000000; TPS: 3735.13; ETA: 0.9 minutes\n", + "Step 803000 of 1000000; TPS: 3718.94; ETA: 0.9 minutes\n", + "Step 808500 of 1000000; TPS: 3702.8; ETA: 0.9 minutes\n", + "Step 814000 of 1000000; TPS: 3686.84; ETA: 0.8 minutes\n", + "Step 819500 of 1000000; TPS: 3670.55; ETA: 0.8 minutes\n", + "Step 825000 of 1000000; TPS: 3654.37; ETA: 0.8 minutes\n", + "Step 830500 of 1000000; TPS: 3638.61; ETA: 0.8 minutes\n", + "Step 836000 of 1000000; TPS: 3623.1; ETA: 0.8 minutes\n", + "Step 841500 of 1000000; TPS: 3607.33; ETA: 0.7 minutes\n", + "Step 847000 of 1000000; TPS: 3591.0; ETA: 0.7 minutes\n", + "Step 852500 of 1000000; TPS: 3574.56; ETA: 0.7 minutes\n", + "Step 858000 of 1000000; TPS: 3557.57; ETA: 0.7 minutes\n", + "Step 863500 of 1000000; TPS: 3540.2; ETA: 0.6 minutes\n", + "Step 869000 of 1000000; TPS: 3523.24; ETA: 0.6 minutes\n", + "Step 874500 of 1000000; TPS: 3506.45; ETA: 0.6 minutes\n", + "Step 880000 of 1000000; TPS: 3488.99; ETA: 0.6 minutes\n", + "Step 885500 of 1000000; TPS: 3471.5; ETA: 0.5 minutes\n", + "Step 891000 of 1000000; TPS: 3455.02; ETA: 0.5 minutes\n", + "Step 896500 of 1000000; TPS: 3438.38; ETA: 0.5 minutes\n", + "Step 902000 of 1000000; TPS: 3421.45; ETA: 0.5 minutes\n", + "Step 907500 of 1000000; TPS: 3404.37; ETA: 0.5 minutes\n", + "Step 913000 of 1000000; TPS: 3387.92; ETA: 0.4 minutes\n", + "Step 918500 of 1000000; TPS: 3371.75; ETA: 0.4 minutes\n", + "Step 924000 of 1000000; TPS: 3355.29; ETA: 0.4 minutes\n", + "Step 929500 of 1000000; TPS: 3337.89; ETA: 0.4 minutes\n", + "Step 935000 of 1000000; TPS: 3320.84; ETA: 0.3 minutes\n", + "Step 940500 of 1000000; TPS: 3302.92; ETA: 0.3 minutes\n", + "Step 946000 of 1000000; TPS: 3284.76; ETA: 0.3 minutes\n", + "Step 951500 of 1000000; TPS: 3265.75; ETA: 0.2 minutes\n", + "Step 957000 of 1000000; TPS: 3246.49; ETA: 0.2 minutes\n", + "Step 962500 of 1000000; TPS: 3226.69; ETA: 0.2 minutes\n", + "Step 968000 of 1000000; TPS: 3205.54; ETA: 0.2 minutes\n", + "Step 973500 of 1000000; TPS: 3183.26; ETA: 0.1 minutes\n", + "Step 979000 of 1000000; TPS: 3159.31; ETA: 0.1 minutes\n", + "Step 984500 of 1000000; TPS: 3133.77; ETA: 0.1 minutes\n", + "Step 990000 of 1000000; TPS: 3106.58; ETA: 0.1 minutes\n", + "Step 995500 of 1000000; TPS: 3076.99; ETA: 0.0 minutes\n", + "Step 999 of 1000000; TPS: 1042.37; ETA: 16.0 minutes\n", + "Step 6499 of 1000000; TPS: 1074.04; ETA: 15.4 minutes\n", + "Step 11999 of 1000000; TPS: 1108.5; ETA: 14.9 minutes\n", + "Step 17499 of 1000000; TPS: 1139.6; ETA: 14.4 minutes\n", + "Step 22999 of 1000000; TPS: 1166.54; ETA: 14.0 minutes\n", + "Step 28499 of 1000000; TPS: 1195.48; ETA: 13.5 minutes\n", + "Step 33999 of 1000000; TPS: 1223.86; ETA: 13.2 minutes\n", + "Step 39499 of 1000000; TPS: 1250.55; ETA: 12.8 minutes\n", + "Step 44999 of 1000000; TPS: 1273.54; ETA: 12.5 minutes\n", + "Step 50499 of 1000000; TPS: 1295.41; ETA: 12.2 minutes\n", + "Step 55999 of 1000000; TPS: 1316.26; ETA: 12.0 minutes\n", + "Step 61499 of 1000000; TPS: 1336.18; ETA: 11.7 minutes\n", + "Step 66999 of 1000000; TPS: 1356.28; ETA: 11.5 minutes\n", + "Step 72499 of 1000000; TPS: 1375.24; ETA: 11.2 minutes\n", + "Step 77999 of 1000000; TPS: 1393.81; ETA: 11.0 minutes\n", + "Step 83499 of 1000000; TPS: 1411.75; ETA: 10.8 minutes\n", + "Step 88999 of 1000000; TPS: 1429.23; ETA: 10.6 minutes\n", + "Step 94499 of 1000000; TPS: 1446.46; ETA: 10.4 minutes\n", + "Step 99999 of 1000000; TPS: 1462.15; ETA: 10.3 minutes\n", + "Step 105499 of 1000000; TPS: 1476.38; ETA: 10.1 minutes\n", + "Step 110999 of 1000000; TPS: 1489.86; ETA: 9.9 minutes\n", + "Step 116499 of 1000000; TPS: 1503.76; ETA: 9.8 minutes\n", + "Step 121999 of 1000000; TPS: 1517.35; ETA: 9.6 minutes\n", + "Step 127499 of 1000000; TPS: 1530.51; ETA: 9.5 minutes\n", + "Step 132999 of 1000000; TPS: 1543.09; ETA: 9.4 minutes\n", + "Step 138499 of 1000000; TPS: 1554.9; ETA: 9.2 minutes\n", + "Step 143999 of 1000000; TPS: 1566.75; ETA: 9.1 minutes\n", + "Step 149499 of 1000000; TPS: 1578.75; ETA: 9.0 minutes\n", + "Step 154999 of 1000000; TPS: 1590.3; ETA: 8.9 minutes\n", + "Step 160499 of 1000000; TPS: 1601.47; ETA: 8.7 minutes\n", + "Step 165999 of 1000000; TPS: 1612.36; ETA: 8.6 minutes\n", + "Step 171499 of 1000000; TPS: 1622.95; ETA: 8.5 minutes\n", + "Step 176999 of 1000000; TPS: 1633.12; ETA: 8.4 minutes\n", + "Step 182499 of 1000000; TPS: 1642.77; ETA: 8.3 minutes\n", + "Step 187999 of 1000000; TPS: 1652.25; ETA: 8.2 minutes\n", + "Step 193499 of 1000000; TPS: 1661.33; ETA: 8.1 minutes\n", + "Step 198999 of 1000000; TPS: 1670.07; ETA: 8.0 minutes\n", + "Step 204499 of 1000000; TPS: 1678.64; ETA: 7.9 minutes\n", + "Step 209999 of 1000000; TPS: 1687.05; ETA: 7.8 minutes\n", + "Step 215499 of 1000000; TPS: 1695.65; ETA: 7.7 minutes\n", + "Step 220999 of 1000000; TPS: 1704.26; ETA: 7.6 minutes\n", + "Step 226499 of 1000000; TPS: 1712.66; ETA: 7.5 minutes\n", + "Step 231999 of 1000000; TPS: 1720.81; ETA: 7.4 minutes\n", + "Step 237499 of 1000000; TPS: 1728.84; ETA: 7.4 minutes\n", + "Step 242999 of 1000000; TPS: 1736.52; ETA: 7.3 minutes\n", + "Step 248499 of 1000000; TPS: 1744.12; ETA: 7.2 minutes\n", + "Step 253999 of 1000000; TPS: 1751.54; ETA: 7.1 minutes\n", + "Step 259499 of 1000000; TPS: 1758.6; ETA: 7.0 minutes\n", + "Step 264999 of 1000000; TPS: 1765.59; ETA: 6.9 minutes\n", + "Step 270499 of 1000000; TPS: 1772.49; ETA: 6.9 minutes\n", + "Step 275999 of 1000000; TPS: 1779.22; ETA: 6.8 minutes\n", + "Step 281499 of 1000000; TPS: 1785.74; ETA: 6.7 minutes\n", + "Step 286999 of 1000000; TPS: 1792.14; ETA: 6.6 minutes\n", + "Step 292499 of 1000000; TPS: 1798.54; ETA: 6.6 minutes\n", + "Step 297999 of 1000000; TPS: 1804.79; ETA: 6.5 minutes\n", + "Step 303499 of 1000000; TPS: 1810.86; ETA: 6.4 minutes\n", + "Step 308999 of 1000000; TPS: 1816.78; ETA: 6.3 minutes\n", + "Step 314499 of 1000000; TPS: 1822.58; ETA: 6.3 minutes\n", + "Step 319999 of 1000000; TPS: 1828.21; ETA: 6.2 minutes\n", + "Step 325499 of 1000000; TPS: 1833.79; ETA: 6.1 minutes\n", + "Step 330999 of 1000000; TPS: 1839.23; ETA: 6.1 minutes\n", + "Step 336499 of 1000000; TPS: 1844.59; ETA: 6.0 minutes\n", + "Step 341999 of 1000000; TPS: 1849.85; ETA: 5.9 minutes\n", + "Step 347499 of 1000000; TPS: 1854.94; ETA: 5.9 minutes\n", + "Step 352999 of 1000000; TPS: 1859.97; ETA: 5.8 minutes\n", + "Step 358499 of 1000000; TPS: 1864.9; ETA: 5.7 minutes\n", + "Step 363999 of 1000000; TPS: 1869.78; ETA: 5.7 minutes\n", + "Step 369499 of 1000000; TPS: 1874.43; ETA: 5.6 minutes\n", + "Step 374999 of 1000000; TPS: 1878.97; ETA: 5.5 minutes\n", + "Step 380499 of 1000000; TPS: 1883.36; ETA: 5.5 minutes\n", + "Step 385999 of 1000000; TPS: 1887.56; ETA: 5.4 minutes\n", + "Step 391499 of 1000000; TPS: 1891.69; ETA: 5.4 minutes\n", + "Step 396999 of 1000000; TPS: 1895.68; ETA: 5.3 minutes\n", + "Step 402499 of 1000000; TPS: 1899.48; ETA: 5.2 minutes\n", + "Step 407999 of 1000000; TPS: 1903.31; ETA: 5.2 minutes\n", + "Step 413499 of 1000000; TPS: 1907.16; ETA: 5.1 minutes\n", + "Step 418999 of 1000000; TPS: 1910.87; ETA: 5.1 minutes\n", + "Step 424499 of 1000000; TPS: 1914.68; ETA: 5.0 minutes\n", + "Step 429999 of 1000000; TPS: 1918.39; ETA: 5.0 minutes\n", + "Step 435499 of 1000000; TPS: 1922.04; ETA: 4.9 minutes\n", + "Step 440999 of 1000000; TPS: 1925.69; ETA: 4.8 minutes\n", + "Step 446499 of 1000000; TPS: 1929.39; ETA: 4.8 minutes\n", + "Step 451999 of 1000000; TPS: 1933.02; ETA: 4.7 minutes\n", + "Step 457499 of 1000000; TPS: 1936.66; ETA: 4.7 minutes\n", + "Step 462999 of 1000000; TPS: 1940.28; ETA: 4.6 minutes\n", + "Step 468499 of 1000000; TPS: 1943.94; ETA: 4.6 minutes\n", + "Step 473999 of 1000000; TPS: 1947.64; ETA: 4.5 minutes\n", + "Step 479499 of 1000000; TPS: 1951.17; ETA: 4.4 minutes\n", + "Step 484999 of 1000000; TPS: 1954.55; ETA: 4.4 minutes\n", + "Step 490499 of 1000000; TPS: 1958.0; ETA: 4.3 minutes\n", + "Step 495999 of 1000000; TPS: 1961.37; ETA: 4.3 minutes\n", + "Step 501499 of 1000000; TPS: 1964.57; ETA: 4.2 minutes\n", + "Step 506999 of 1000000; TPS: 1967.78; ETA: 4.2 minutes\n", + "Step 512499 of 1000000; TPS: 1971.04; ETA: 4.1 minutes\n", + "Step 517999 of 1000000; TPS: 1974.23; ETA: 4.1 minutes\n", + "Step 523499 of 1000000; TPS: 1977.44; ETA: 4.0 minutes\n", + "Step 528999 of 1000000; TPS: 1980.67; ETA: 4.0 minutes\n", + "Step 534499 of 1000000; TPS: 1983.83; ETA: 3.9 minutes\n", + "Step 539999 of 1000000; TPS: 1986.98; ETA: 3.9 minutes\n", + "Step 545499 of 1000000; TPS: 1990.05; ETA: 3.8 minutes\n", + "Step 550999 of 1000000; TPS: 1993.08; ETA: 3.8 minutes\n", + "Step 556499 of 1000000; TPS: 1996.09; ETA: 3.7 minutes\n", + "Step 561999 of 1000000; TPS: 1999.09; ETA: 3.7 minutes\n", + "Step 567499 of 1000000; TPS: 2002.04; ETA: 3.6 minutes\n", + "Step 572999 of 1000000; TPS: 2004.96; ETA: 3.5 minutes\n", + "Step 578499 of 1000000; TPS: 2007.89; ETA: 3.5 minutes\n", + "Step 583999 of 1000000; TPS: 2010.79; ETA: 3.4 minutes\n", + "Step 589499 of 1000000; TPS: 2013.67; ETA: 3.4 minutes\n", + "Step 594999 of 1000000; TPS: 2016.55; ETA: 3.3 minutes\n", + "Step 600499 of 1000000; TPS: 2019.39; ETA: 3.3 minutes\n", + "Step 605999 of 1000000; TPS: 2022.26; ETA: 3.2 minutes\n", + "Step 611499 of 1000000; TPS: 2025.05; ETA: 3.2 minutes\n", + "Step 616999 of 1000000; TPS: 2027.81; ETA: 3.1 minutes\n", + "Step 622499 of 1000000; TPS: 2030.51; ETA: 3.1 minutes\n", + "Step 627999 of 1000000; TPS: 2033.18; ETA: 3.0 minutes\n", + "Step 633499 of 1000000; TPS: 2035.82; ETA: 3.0 minutes\n", + "Step 638999 of 1000000; TPS: 2038.47; ETA: 3.0 minutes\n", + "Step 644499 of 1000000; TPS: 2041.1; ETA: 2.9 minutes\n", + "Step 649999 of 1000000; TPS: 2043.8; ETA: 2.9 minutes\n", + "Step 655499 of 1000000; TPS: 2046.47; ETA: 2.8 minutes\n", + "Step 660999 of 1000000; TPS: 2049.13; ETA: 2.8 minutes\n", + "Step 666499 of 1000000; TPS: 2051.77; ETA: 2.7 minutes\n", + "Step 671999 of 1000000; TPS: 2054.35; ETA: 2.7 minutes\n", + "Step 677499 of 1000000; TPS: 2056.89; ETA: 2.6 minutes\n", + "Step 682999 of 1000000; TPS: 2059.39; ETA: 2.6 minutes\n", + "Step 688499 of 1000000; TPS: 2061.83; ETA: 2.5 minutes\n", + "Step 693999 of 1000000; TPS: 2064.21; ETA: 2.5 minutes\n", + "Step 699499 of 1000000; TPS: 2066.51; ETA: 2.4 minutes\n", + "Step 704999 of 1000000; TPS: 2068.7; ETA: 2.4 minutes\n", + "Step 710499 of 1000000; TPS: 2070.91; ETA: 2.3 minutes\n", + "Step 715999 of 1000000; TPS: 2073.04; ETA: 2.3 minutes\n", + "Step 721499 of 1000000; TPS: 2075.08; ETA: 2.2 minutes\n", + "Step 726999 of 1000000; TPS: 2077.04; ETA: 2.2 minutes\n", + "Step 732499 of 1000000; TPS: 2078.89; ETA: 2.1 minutes\n", + "Step 737999 of 1000000; TPS: 2080.71; ETA: 2.1 minutes\n", + "Step 743499 of 1000000; TPS: 2082.45; ETA: 2.1 minutes\n", + "Step 748999 of 1000000; TPS: 2084.15; ETA: 2.0 minutes\n", + "Step 754499 of 1000000; TPS: 2085.79; ETA: 2.0 minutes\n", + "Step 759999 of 1000000; TPS: 2087.24; ETA: 1.9 minutes\n", + "Step 765499 of 1000000; TPS: 2088.74; ETA: 1.9 minutes\n", + "Step 770999 of 1000000; TPS: 2090.12; ETA: 1.8 minutes\n", + "Step 776499 of 1000000; TPS: 2091.09; ETA: 1.8 minutes\n", + "Step 781999 of 1000000; TPS: 2092.28; ETA: 1.7 minutes\n", + "Step 787499 of 1000000; TPS: 2093.49; ETA: 1.7 minutes\n", + "Step 792999 of 1000000; TPS: 2094.64; ETA: 1.6 minutes\n", + "Step 798499 of 1000000; TPS: 2095.75; ETA: 1.6 minutes\n", + "Step 803999 of 1000000; TPS: 2096.87; ETA: 1.6 minutes\n", + "Step 809499 of 1000000; TPS: 2098.0; ETA: 1.5 minutes\n", + "Step 814999 of 1000000; TPS: 2099.05; ETA: 1.5 minutes\n", + "Step 820499 of 1000000; TPS: 2100.06; ETA: 1.4 minutes\n", + "Step 825999 of 1000000; TPS: 2101.13; ETA: 1.4 minutes\n", + "Step 831499 of 1000000; TPS: 2102.17; ETA: 1.3 minutes\n", + "Step 836999 of 1000000; TPS: 2102.65; ETA: 1.3 minutes\n", + "Step 842499 of 1000000; TPS: 2103.2; ETA: 1.2 minutes\n", + "Step 847999 of 1000000; TPS: 2104.12; ETA: 1.2 minutes\n", + "Step 853499 of 1000000; TPS: 2104.92; ETA: 1.2 minutes\n", + "Step 858999 of 1000000; TPS: 2105.81; ETA: 1.1 minutes\n", + "Step 864499 of 1000000; TPS: 2106.66; ETA: 1.1 minutes\n", + "Step 869999 of 1000000; TPS: 2107.53; ETA: 1.0 minutes\n", + "Step 875499 of 1000000; TPS: 2108.32; ETA: 1.0 minutes\n", + "Step 880999 of 1000000; TPS: 2109.11; ETA: 0.9 minutes\n", + "Step 886499 of 1000000; TPS: 2109.87; ETA: 0.9 minutes\n", + "Step 891999 of 1000000; TPS: 2110.57; ETA: 0.9 minutes\n", + "Step 897499 of 1000000; TPS: 2111.14; ETA: 0.8 minutes\n", + "Step 902999 of 1000000; TPS: 2111.62; ETA: 0.8 minutes\n", + "Step 908499 of 1000000; TPS: 2111.9; ETA: 0.7 minutes\n", + "Step 913999 of 1000000; TPS: 2112.25; ETA: 0.7 minutes\n", + "Step 919499 of 1000000; TPS: 2112.37; ETA: 0.6 minutes\n", + "Step 924999 of 1000000; TPS: 2112.39; ETA: 0.6 minutes\n", + "Step 930499 of 1000000; TPS: 2112.57; ETA: 0.5 minutes\n", + "Step 935999 of 1000000; TPS: 2112.8; ETA: 0.5 minutes\n", + "Step 941499 of 1000000; TPS: 2112.97; ETA: 0.5 minutes\n", + "Step 946999 of 1000000; TPS: 2113.21; ETA: 0.4 minutes\n", + "Step 952499 of 1000000; TPS: 2113.47; ETA: 0.4 minutes\n", + "Step 957999 of 1000000; TPS: 2113.71; ETA: 0.3 minutes\n", + "Step 963499 of 1000000; TPS: 2113.9; ETA: 0.3 minutes\n", + "Step 968999 of 1000000; TPS: 2114.1; ETA: 0.2 minutes\n", + "Step 974499 of 1000000; TPS: 2114.27; ETA: 0.2 minutes\n", + "Step 979999 of 1000000; TPS: 2114.52; ETA: 0.2 minutes\n", + "Step 985499 of 1000000; TPS: 2114.74; ETA: 0.1 minutes\n", + "Step 990999 of 1000000; TPS: 2114.86; ETA: 0.1 minutes\n", + "Step 996499 of 1000000; TPS: 2114.98; ETA: 0.0 minutes\n", + "Step 1998 of 2000; TPS: 2169.63; ETA: 0.0 minutes\n" + ] + } + ], + "source": [ + "droplet_sim.run_droplet(\n", + " tau_kt=droplet_sim.dt * 100,\n", + " shrink_kT=4.0,\n", + " shrink_steps=1e6,\n", + " shrink_period=1000,\n", + " shrink_density=1.4,\n", + " hold_kT=3.0,\n", + " hold_steps=2e3,\n", + " expand_kT=0.5,\n", + " expand_steps=1e6,\n", + " expand_period=1000,\n", + " final_density=0.01\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "94cda23f-9ad6-41c4-8251-311b209f9c41", + "metadata": {}, + "outputs": [], + "source": [ + "droplet_sim.flush_writers()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3ffff1e7-8d80-428e-b017-708cef3667e6", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.6" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} From 88c11c282ad6335db63294413d584ee29743be5a Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 28 Nov 2023 11:08:15 -0700 Subject: [PATCH 54/61] add surface_wetting to the docs --- docs/source/modules.rst | 1 + docs/source/surface_wetting.rst | 23 +++++++++++++++++++++++ 2 files changed, 24 insertions(+) create mode 100644 docs/source/surface_wetting.rst diff --git a/docs/source/modules.rst b/docs/source/modules.rst index 3c86bfc9..b333ff0f 100644 --- a/docs/source/modules.rst +++ b/docs/source/modules.rst @@ -15,3 +15,4 @@ Modules :maxdepth: 1 welding + surface_wetting diff --git a/docs/source/surface_wetting.rst b/docs/source/surface_wetting.rst new file mode 100644 index 00000000..791b7a01 --- /dev/null +++ b/docs/source/surface_wetting.rst @@ -0,0 +1,23 @@ +Surface Wetting +--------------- + +.. py:currentmodule:flowermd.modules + +.. rubric:: Details + +.. automodule:: flowermd.modules.surface_wetting + :no-members: + + .. autoclass:: DropletSimulation() + :members: + :no-index: + + .. autoclass:: InterfaceBuilder() + :members: + :no-index: + :show-inheritance: + + .. autoclass:: WettingSimulation() + :members: + :no-index: + :show-inheritance: From 91d183878a3a7e49dc32f2c41a519c0a6b5d38b0 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 28 Nov 2023 11:08:49 -0700 Subject: [PATCH 55/61] update docstrings --- .../surface_wetting/surface_wetting.py | 86 +++++++++++-------- 1 file changed, 50 insertions(+), 36 deletions(-) diff --git a/flowermd/modules/surface_wetting/surface_wetting.py b/flowermd/modules/surface_wetting/surface_wetting.py index 7a8d3a60..0aaae945 100644 --- a/flowermd/modules/surface_wetting/surface_wetting.py +++ b/flowermd/modules/surface_wetting/surface_wetting.py @@ -118,7 +118,40 @@ def run_droplet( class InterfaceBuilder: - """Builds an interface with droplet on top of a surface.""" + """Builds an interface with droplet on top of a surface. + + Create the snapshot and forces for the surface droplet simulation. + + This class creates a new snapshot that combines the surface and droplet + snapshots by putting the droplet particles on top of the surface particles + with the correct spacing (i.e. gap) between the two. + Also combines the hoomd forces from the surface and droplet simulations, + and adds the forces for the new pair interactions between the droplet + and surface particles. + + Droplet reference values are used as the reference to scale the mass, + energy and length values in the new snapshot. + + Parameters + ---------- + surface_snapshot : hoomd.snapshot.Snapshot or str, required + A snapshot of the surface simulation, or a path to a GSD file + of the surface simulation. + surface_ff : List of hoomd.md.force.Force, required + List of HOOMD force objects used in the surface simulation. + drop_snapshot : hoomd.snapshot.Snapshot or str, required + A snapshot of the droplet simulation, or a path + to a GSD file of the droplet simulation. + drop_ff : List of hoomd.md.force.Force, required + List of HOOMD force objects used in the droplet simulation. + drop_ref_values : dict, required + Dictionary of reference values for the droplet simulation. + box_height : unyt.unyt_quantity or float, required + The height of the simulation box. + gap : unyt.unyt_quantity or float, required + The gap between the droplet and the surface. + + """ def __init__( self, @@ -130,38 +163,6 @@ def __init__( box_height, gap, ): - """Create the snapshot and forces for the surface droplet simulation. - - Creates a new snapshot that combines the surface and droplet snapshots - by putting the droplet particles on top of the surface particles with - the correct spacing (i.e. gap) between the two. - Also combines the hoomd forces from the surface and droplet simulations, - and adds the forces for the new pair interactions between the droplet - and surface particles. - - Droplet reference values are used as the reference to scale the mass, - energy and length values in the new snapshot. - - Parameters - ---------- - surface_snapshot : hoomd.snapshot.Snapshot or str, required - A snapshot of the surface simulation, or a path to a GSD file - of the surface simulation. - surface_ff : List of hoomd.md.force.Force, required - List of HOOMD force objects used in the surface simulation. - drop_snapshot : hoomd.snapshot.Snapshot or str, required - A snapshot of the droplet simulation, or a path - to a GSD file of the droplet simulation. - drop_ff : List of hoomd.md.force.Force, required - List of HOOMD force objects used in the droplet simulation. - drop_ref_values : dict, required - Dictionary of reference values for the droplet simulation. - box_height : unyt.unyt_quantity or float, required - The height of the simulation box. - gap : unyt.unyt_quantity or float, required - The gap between the droplet and the surface. - - """ if isinstance(drop_snapshot, str): drop_snapshot = gsd.hoomd.open(drop_snapshot)[-1] if isinstance(surface_snapshot, str): @@ -198,12 +199,12 @@ def __init__( @property def hoomd_snapshot(self): - """Get the wetting snapshot.""" + """The snapshot containing the surface and droplet particles.""" return self._wetting_snapshot @property def hoomd_forces(self): - """Get the wetting forces.""" + """The forces for the surface and droplet particles.""" return self._wetting_forces def _build_snapshot(self): @@ -384,7 +385,20 @@ def _adjust_particle_positions(self, wetting_box): class WettingSimulation(Simulation): - """For simulating welding of an interface joint.""" + """Simulation of surface wetting. + + Parameters + ---------- + initial_state : hoomd.snapshot.Snapshot or str, required + A snapshot to initialize a simulation from, or a path + to a GSD file to initialize a simulation from. + This snapshot contains the surface and droplet particles. + forcefield : List of hoomd.md.force.Force, required + List of HOOMD force objects used in the simulation. + This forcefield contains the surface and droplet forces. + fix_surface : bool, optional, default=True + If `True`, the surface particles are not integrated over. + """ def __init__( self, From 939cd43d6a2eb470d3d98b78bc88d9be4633cbfb Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 28 Nov 2023 12:19:41 -0700 Subject: [PATCH 56/61] add description to tutorial --- tutorials/5-flowerMD-surface-wetting.ipynb | 880 ++++++++------------- tutorials/data/polyethylene_droplet.gsd | Bin 0 -> 319533 bytes 2 files changed, 337 insertions(+), 543 deletions(-) create mode 100644 tutorials/data/polyethylene_droplet.gsd diff --git a/tutorials/5-flowerMD-surface-wetting.ipynb b/tutorials/5-flowerMD-surface-wetting.ipynb index 9b8cfc1a..d77f7692 100644 --- a/tutorials/5-flowerMD-surface-wetting.ipynb +++ b/tutorials/5-flowerMD-surface-wetting.ipynb @@ -1,624 +1,418 @@ { "cells": [ + { + "cell_type": "markdown", + "source": [ + "# Running a Surface wetting Workflow with flowerMD" + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "markdown", + "source": [ + "## Overview:\n", + "\n", + "This notebook demonstrates how to run a surface wetting workflow with flowerMD. For demonstration purposes, we will create a Poly(ethylene) droplet on a graphene surface. The workflow consists of the following steps:\n", + "\n", + "1. Create a droplet of the polymer melt\n", + "2. Create a graphene surface\n", + "3. Combine the droplet and surface into a single system\n", + "4. Run wetting simulation" + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "markdown", + "source": [ + "## Step 1: Create a droplet\n", + "\n", + "Let's start by creating a Poly(ethylene) droplet. We will use the `PolyEthylene` class from the `flowermd.library.polymers` module to create a Poly(ethylene) melt. We will then use the `Pack` class from the `flowermd.base.system` module to create the system." + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "code", + "execution_count": 2, + "outputs": [], + "source": [ + " import warnings\n", + "\n", + "warnings.filterwarnings('ignore')" + ], + "metadata": { + "collapsed": false + } + }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 3, "id": "03fb3c31-28c5-4520-a85e-b9828f20c2e4", "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/mdtraj/formats/__init__.py:6: DeprecationWarning: 'xdrlib' is deprecated and slated for removal in Python 3.13\n", - " from .xtc import XTCTrajectoryFile\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/mbuild/recipes/__init__.py:13: DeprecationWarning: SelectableGroups dict interface is deprecated. Use select.\n", - " entry_points = metadata.entry_points()[\"mbuild.plugins\"]\n" - ] - } - ], + "outputs": [], "source": [ "from flowermd.base.system import Pack\n", "from flowermd.library.polymers import PolyEthylene\n", - "from flowermd.library.surfaces import Graphene\n", "from flowermd.library.forcefields import OPLS_AA" ] }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 4, "id": "620ce655-2c44-43a8-9a7a-2cedc148ff99", "metadata": { "scrolled": true }, "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/foyer/validator.py:165: ValidationWarning: You have empty smart definition(s)\n", - " warn(\"You have empty smart definition(s)\", ValidationWarning)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/atom_type.py:198: UserWarning: Masses are assumed to be in units of g/mol\n", - " warnings.warn(UNIT_WARNING_STRING.format(\"Masses\", \"g/mol\"))\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/atom_type.py:209: UserWarning: Charges are assumed to be in units of elementary charge\n", - " warnings.warn(\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:871: UserWarning: An equivalent connection already exists. Providing the existing equivalent Connection.\n", - " warnings.warn(\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, CT, HC and HC is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_135, opls_136, opls_140 and opls_140 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, HC, HC and HC is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_135, opls_140, opls_140 and opls_140 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_135, opls_140 and opls_140 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, CT, HC and CT is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_135, opls_140 and opls_136 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, HC, HC and CT is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_140, opls_140 and opls_136 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CT, CT, CT and HC is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_136, opls_136 and opls_140 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_136, opls_140 and opls_140 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_136, opls_140 and opls_136 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_136, opls_136, opls_135 and opls_140 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n", - " all_scales[index][scaling_interaction_idxes[interaction]] = value\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n", - " all_scales[index][scaling_interaction_idxes[interaction]] = value\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/atom.py:135: UserWarning: Charges are assumed to be in units of elementary charge\n", - " warnings.warn(\n" - ] - }, { "name": "stdout", "output_type": "stream", "text": [ "No charged group detected, skipping electrostatics.\n" ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:1247: UserWarning: RyckaertBellemansTorsionPotential will be converted to OPLSTorsionPotential.\n", - " warnings.warn(\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:562: UserWarning: Orthorhombic box detected\n", - " warnings.warn(\"Orthorhombic box detected\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:117: NotYetImplementedWarning: Only writing particle, bond, sangle, proper and improper dihedral information.Special pairs are not currently written to GSD files\n", - " warnings.warn(\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:274: UserWarning: Shifting coordinates to [-L/2, L/2]\n", - " warnings.warn(\"Shifting coordinates to [-L/2, L/2]\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:378: UserWarning: 580 bonds detected\n", - " warnings.warn(f\"{top.n_bonds} bonds detected\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:410: UserWarning: 1 unique bond types detected\n", - " warnings.warn(f\"{len(unique_bond_types)} unique bond types detected\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:457: UserWarning: 560 angles detected\n", - " warnings.warn(f\"{top.n_angles} angles detected\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:458: UserWarning: 1 unique angle types detected\n", - " warnings.warn(f\"{len(unique_angle_types)} unique angle types detected\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:503: UserWarning: 540 dihedrals detected\n", - " warnings.warn(f\"{top.n_dihedrals} dihedrals detected\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:504: UserWarning: 1 unique dihedral types detected\n", - " warnings.warn(\n" - ] } ], "source": [ - "polyethylene = PolyEthylene(lengths=15, num_mols=20)\n", - "system = Pack(molecules=polyethylene, density=1.0)\n", - "system.apply_forcefield(force_field=OPLS_AA(), remove_charges=True, remove_hydrogens=True, auto_scale=True, r_cut=2.5)" + "polyethylene = PolyEthylene(num_mols=70, lengths=25)\n", + "droplet_system = Pack(molecules=polyethylene, density=1.0)\n", + "droplet_system.apply_forcefield(force_field=OPLS_AA(), remove_charges=True,\n", + " remove_hydrogens=True, auto_scale=True,\n", + " r_cut=2.5)" ] }, + { + "cell_type": "markdown", + "source": [ + "Next step is to start the droplet simulation by using the `DropletSimulation` class from the `flowermd.modules.surface_wetting` module. We will use the `DropletSimulation.from_system` method to create the simulation object from the system object. This method will automatically create the simulation object with the correct parameters for the droplet simulation." + ], + "metadata": { + "collapsed": false + } + }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, + "outputs": [], + "source": [ + "from flowermd.modules.surface_wetting import DropletSimulation\n", + "\n", + "droplet_sim = DropletSimulation.from_system(droplet_system)" + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "markdown", + "source": [ + "## Run the droplet simulation:\n", + "\n", + "The `run_droplet` method runs the droplet simulation. The method takes the following steps:\n", + "1. Shrink the box to a high density at a high temperature. This allows the polymer chains to pack tightly.\n", + "2. Expand the box to a low density at a low temperature. This allows the polymer chains to relax and form a droplet.\n", + "3. Hold the box at a low density at a low temperature. This allows the droplet to equilibrate." + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "code", + "execution_count": null, + "outputs": [], + "source": [ + "droplet_sim.run_droplet(\n", + " tau_kt=droplet_sim.dt * 100,\n", + " shrink_kT=5.0,\n", + " shrink_steps=1e6,\n", + " shrink_period=1000,\n", + " shrink_density=1.4,\n", + " expand_kT=0.5,\n", + " expand_steps=3e6,\n", + " expand_period=1000,\n", + " hold_kT=0.5,\n", + " hold_steps=7e6,\n", + " final_density=0.05\n", + ")\n", + "droplet_sim.flush_writers()" + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "markdown", + "source": [ + "**Note**: In order to reach the perfect droplet shape, you might need to try different parameters (e.g. system size, density, and temperatures) and check the trajectory to see if the droplet is forming.\n", + "\n", + "For the above system size, in order to reach the perfect droplet shape, the cell needs to be run for a long time. For demonstration purposes, we will use a pre-run droplet simulation snapshot, saved in the `data` directory." + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "code", + "execution_count": null, + "outputs": [], + "source": [ + "import gsd.hoomd\n", + "\n", + "droplet_snapshot = gsd.hoomd.open('data/polyethylene_droplet.gsd')[0]" + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "markdown", + "source": [ + "Here is a visualization of the droplet:" + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "code", + "execution_count": null, + "outputs": [], + "source": [ + "# add code to visualize the droplet" + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "markdown", + "source": [ + "## Step 2: Create a graphene surface\n", + "\n", + "We will use the `Graphene` class from the `flowermd.library.surfaces` to create a graphene surface. The size of the graphene surface is determined by the `x_repeat` and `y_repeat` parameters, which determine the number of unit cells in the x and y directions, respectively. The `n_layers` parameter determines the number of graphene layers.\n", + "This class is a subclass of `System` base class, so we can use the `apply_forcefield` method to apply the force field to the graphene surface." + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "markdown", + "source": [ + "**Note**: We are using the droplet system's reference values to scale the graphene surface. This ensures that the graphene surface and the droplet system have the same units. Make sure to set the `auto_scale` parameter to `False` when applying the force field to the graphene surface." + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "code", + "execution_count": 5, "id": "1a685c3d-ba9f-4db9-9aee-02e61526e2f0", "metadata": { "scrolled": true }, "outputs": [ { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/mbuild/utils/decorators.py:134: Warning: freud_generate_bonds is an experimental feature and is not subject to follow standard deprecation cycles. Use at your own risk! \n", - " warn(\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms CA, CA, CA and CA is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/forcefield.py:533: UserWarning: ImproperType between atoms opls_145, opls_145, opls_145 and opls_145 is missing from the ForceField.\n", - " warnings.warn(msg)\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n", - " all_scales[index][scaling_interaction_idxes[interaction]] = value\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/core/topology.py:818: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated, and will error in future. Ensure you extract a single element from your array before performing this operation. (Deprecated NumPy 1.25.)\n", - " all_scales[index][scaling_interaction_idxes[interaction]] = value\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "No charged group detected, skipping electrostatics.\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:378: UserWarning: 2400 bonds detected\n", - " warnings.warn(f\"{top.n_bonds} bonds detected\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:457: UserWarning: 4800 angles detected\n", - " warnings.warn(f\"{top.n_angles} angles detected\")\n", - "/home/chris/miniconda3/envs/flowermd-dev/lib/python3.11/site-packages/gmso/external/convert_hoomd.py:503: UserWarning: 9600 dihedrals detected\n", - " warnings.warn(f\"{top.n_dihedrals} dihedrals detected\")\n" + "ename": "KeyboardInterrupt", + "evalue": "", + "output_type": "error", + "traceback": [ + "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m", + "\u001B[0;31mKeyboardInterrupt\u001B[0m Traceback (most recent call last)", + "Cell \u001B[0;32mIn[5], line 2\u001B[0m\n\u001B[1;32m 1\u001B[0m graphene \u001B[38;5;241m=\u001B[39m Graphene(x_repeat\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m20\u001B[39m, y_repeat\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m20\u001B[39m, n_layers\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m1\u001B[39m)\n\u001B[0;32m----> 2\u001B[0m \u001B[43mgraphene\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mapply_forcefield\u001B[49m\u001B[43m(\u001B[49m\u001B[43mforce_field\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mOPLS_AA\u001B[49m\u001B[43m(\u001B[49m\u001B[43m)\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mremove_charges\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mauto_scale\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mr_cut\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;241;43m2.\u001B[39;49m\u001B[43m)\u001B[49m\n", + "File \u001B[0;32m~/Documents/code-base/flowerMD/flowermd/base/system.py:573\u001B[0m, in \u001B[0;36mSystem.apply_forcefield\u001B[0;34m(self, r_cut, force_field, auto_scale, scale_charges, remove_charges, remove_hydrogens, pppm_resolution, pppm_order, nlist_buffer)\u001B[0m\n\u001B[1;32m 569\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39m_gmso_forcefields_dict:\n\u001B[1;32m 570\u001B[0m \u001B[38;5;66;03m# assign names to all the gmso sites based on mol_type to\u001B[39;00m\n\u001B[1;32m 571\u001B[0m \u001B[38;5;66;03m# match the keys in self._gmso_forcefields_dict before applying ff\u001B[39;00m\n\u001B[1;32m 572\u001B[0m 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\u001B[49m\u001B[43midentify_connections\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 578\u001B[0m \u001B[43m \u001B[49m\u001B[43mspeedup_by_moltag\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 579\u001B[0m \u001B[43m \u001B[49m\u001B[43mspeedup_by_molgraph\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mFalse\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 580\u001B[0m \u001B[43m\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 582\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m remove_charges:\n\u001B[1;32m 583\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m site \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mgmso_system\u001B[38;5;241m.\u001B[39msites:\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/parameterize.py:91\u001B[0m, in \u001B[0;36mapply\u001B[0;34m(top, forcefields, match_ff_by, identify_connections, speedup_by_molgraph, speedup_by_moltag, ignore_params, remove_untyped, fast_copy)\u001B[0m\n\u001B[1;32m 76\u001B[0m config \u001B[38;5;241m=\u001B[39m TopologyParameterizationConfig\u001B[38;5;241m.\u001B[39mparse_obj(\n\u001B[1;32m 77\u001B[0m \u001B[38;5;28mdict\u001B[39m(\n\u001B[1;32m 78\u001B[0m match_ff_by\u001B[38;5;241m=\u001B[39mmatch_ff_by,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 85\u001B[0m )\n\u001B[1;32m 86\u001B[0m )\n\u001B[1;32m 87\u001B[0m parameterizer \u001B[38;5;241m=\u001B[39m TopologyParameterizer(\n\u001B[1;32m 88\u001B[0m topology\u001B[38;5;241m=\u001B[39mtop, forcefields\u001B[38;5;241m=\u001B[39mforcefields, config\u001B[38;5;241m=\u001B[39mconfig\n\u001B[1;32m 89\u001B[0m )\n\u001B[0;32m---> 91\u001B[0m \u001B[43mparameterizer\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mrun_parameterization\u001B[49m\u001B[43m(\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 93\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m parameterizer\u001B[38;5;241m.\u001B[39mtopology\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/topology_parameterizer.py:335\u001B[0m, in \u001B[0;36mTopologyParameterizer.run_parameterization\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 330\u001B[0m warnings\u001B[38;5;241m.\u001B[39mwarn(\n\u001B[1;32m 331\u001B[0m \u001B[38;5;124mf\u001B[39m\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mGroup/molecule \u001B[39m\u001B[38;5;132;01m{\u001B[39;00mlabel\u001B[38;5;132;01m}\u001B[39;00m\u001B[38;5;124m will not be parameterized, as the forcefield to parameterize it \u001B[39m\u001B[38;5;124m\"\u001B[39m\n\u001B[1;32m 332\u001B[0m \u001B[38;5;124mf\u001B[39m\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mis missing.\u001B[39m\u001B[38;5;124m\"\u001B[39m\n\u001B[1;32m 333\u001B[0m ) \u001B[38;5;66;03m# FixMe: Will warning be enough?\u001B[39;00m\n\u001B[1;32m 334\u001B[0m 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iterations\u001B[39;00m\n\u001B[1;32m 349\u001B[0m )\n\u001B[1;32m 350\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/topology_parameterizer.py:426\u001B[0m, in \u001B[0;36mTopologyParameterizer._get_atomtypes\u001B[0;34m(forcefield, topology, label_type, label, speedup_by_moltag, use_isomorphic_checks)\u001B[0m\n\u001B[1;32m 423\u001B[0m molecule \u001B[38;5;241m=\u001B[39m subgraph\u001B[38;5;241m.\u001B[39mnodes[nodes_idx[\u001B[38;5;241m0\u001B[39m]][\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124matom_data\u001B[39m\u001B[38;5;124m\"\u001B[39m]\u001B[38;5;241m.\u001B[39mmolecule\n\u001B[1;32m 424\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m molecule \u001B[38;5;129;01mnot\u001B[39;00m \u001B[38;5;129;01min\u001B[39;00m reference:\n\u001B[1;32m 425\u001B[0m reference[molecule] \u001B[38;5;241m=\u001B[39m {\n\u001B[0;32m--> 426\u001B[0m \u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mtypemap\u001B[39m\u001B[38;5;124m\"\u001B[39m: \u001B[43mtypemap_dict\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 427\u001B[0m \u001B[43m \u001B[49m\u001B[43matomtyping_rules_provider\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43matom_typing_rules_provider\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 428\u001B[0m \u001B[43m \u001B[49m\u001B[43mtopology_graph\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43msubgraph\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 429\u001B[0m \u001B[43m \u001B[49m\u001B[43m)\u001B[49m,\n\u001B[1;32m 430\u001B[0m \u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mgraph\u001B[39m\u001B[38;5;124m\"\u001B[39m: subgraph,\n\u001B[1;32m 431\u001B[0m }\n\u001B[1;32m 432\u001B[0m typemap\u001B[38;5;241m.\u001B[39mupdate(reference[molecule][\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mtypemap\u001B[39m\u001B[38;5;124m\"\u001B[39m])\n\u001B[1;32m 433\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/foyer_utils.py:123\u001B[0m, in \u001B[0;36mtypemap_dict\u001B[0;34m(topology_graph, atomtyping_rules_provider, max_iter)\u001B[0m\n\u001B[1;32m 121\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mtypemap_dict\u001B[39m(topology_graph, atomtyping_rules_provider, max_iter\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m10\u001B[39m):\n\u001B[1;32m 122\u001B[0m \u001B[38;5;250m \u001B[39m\u001B[38;5;124;03m\"\"\"Return a dictionary of typemap, by finding atomtypes in foyer.\"\"\"\u001B[39;00m\n\u001B[0;32m--> 123\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[43mfind_atomtypes\u001B[49m\u001B[43m(\u001B[49m\u001B[43mtopology_graph\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43matomtyping_rules_provider\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mmax_iter\u001B[49m\u001B[43m)\u001B[49m\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/atomtyper.py:148\u001B[0m, in \u001B[0;36mfind_atomtypes\u001B[0;34m(structure, forcefield, max_iter)\u001B[0m\n\u001B[1;32m 145\u001B[0m subrules[key] \u001B[38;5;241m=\u001B[39m val\n\u001B[1;32m 146\u001B[0m rules \u001B[38;5;241m=\u001B[39m subrules\n\u001B[0;32m--> 148\u001B[0m \u001B[43m_iterate_rules\u001B[49m\u001B[43m(\u001B[49m\u001B[43mrules\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mtopology_graph\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mtypemap\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mmax_iter\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mmax_iter\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 149\u001B[0m _resolve_atomtypes(topology_graph, typemap)\n\u001B[1;32m 151\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m typemap\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/atomtyper.py:195\u001B[0m, in \u001B[0;36m_iterate_rules\u001B[0;34m(rules, topology_graph, typemap, max_iter)\u001B[0m\n\u001B[1;32m 193\u001B[0m found_something \u001B[38;5;241m=\u001B[39m \u001B[38;5;28;01mFalse\u001B[39;00m\n\u001B[1;32m 194\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m rule \u001B[38;5;129;01min\u001B[39;00m rules\u001B[38;5;241m.\u001B[39mvalues():\n\u001B[0;32m--> 195\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43;01mfor\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43mmatch_index\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;129;43;01min\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43mrule\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mfind_matches\u001B[49m\u001B[43m(\u001B[49m\u001B[43mtopology_graph\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mtypemap\u001B[49m\u001B[43m)\u001B[49m\u001B[43m:\u001B[49m\n\u001B[1;32m 196\u001B[0m \u001B[43m \u001B[49m\u001B[43matom\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43m \u001B[49m\u001B[43mtypemap\u001B[49m\u001B[43m[\u001B[49m\u001B[43mmatch_index\u001B[49m\u001B[43m]\u001B[49m\n\u001B[1;32m 197\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# This conditional is not strictly necessary, but it prevents\u001B[39;49;00m\n\u001B[1;32m 198\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# redundant set addition on later iterations\u001B[39;49;00m\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/smarts_graph.py:239\u001B[0m, in \u001B[0;36mSMARTSGraph.find_matches\u001B[0;34m(self, topology_graph, typemap)\u001B[0m\n\u001B[1;32m 230\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39m_graph_matcher \u001B[38;5;241m=\u001B[39m SMARTSMatcher(\n\u001B[1;32m 231\u001B[0m topology_graph,\n\u001B[1;32m 232\u001B[0m \u001B[38;5;28mself\u001B[39m,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 235\u001B[0m typemap\u001B[38;5;241m=\u001B[39mtypemap,\n\u001B[1;32m 236\u001B[0m )\n\u001B[1;32m 238\u001B[0m matched_atoms \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mset\u001B[39m()\n\u001B[0;32m--> 239\u001B[0m \u001B[43m\u001B[49m\u001B[38;5;28;43;01mfor\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43mmapping\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;129;43;01min\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43m_graph_matcher\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43msubgraph_isomorphisms_iter\u001B[49m\u001B[43m(\u001B[49m\u001B[43m)\u001B[49m\u001B[43m:\u001B[49m\n\u001B[1;32m 240\u001B[0m \u001B[43m \u001B[49m\u001B[43mmapping\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43m \u001B[49m\u001B[43m{\u001B[49m\u001B[43mnode_id\u001B[49m\u001B[43m:\u001B[49m\u001B[43m \u001B[49m\u001B[43matom_id\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;28;43;01mfor\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43matom_id\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mnode_id\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;129;43;01min\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43mmapping\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mitems\u001B[49m\u001B[43m(\u001B[49m\u001B[43m)\u001B[49m\u001B[43m}\u001B[49m\n\u001B[1;32m 241\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# The first node in the smarts graph always corresponds to the atom\u001B[39;49;00m\n\u001B[1;32m 242\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# that we are trying to match.\u001B[39;49;00m\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:384\u001B[0m, in \u001B[0;36mGraphMatcher.subgraph_isomorphisms_iter\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 382\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mtest \u001B[38;5;241m=\u001B[39m \u001B[38;5;124m\"\u001B[39m\u001B[38;5;124msubgraph\u001B[39m\u001B[38;5;124m\"\u001B[39m\n\u001B[1;32m 383\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39minitialize()\n\u001B[0;32m--> 384\u001B[0m \u001B[38;5;28;01myield from\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mmatch()\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001B[0m, in \u001B[0;36mGraphMatcher.match\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 313\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msemantic_feasibility(G1_node, G2_node):\n\u001B[1;32m 314\u001B[0m \u001B[38;5;66;03m# Recursive call, adding the feasible state.\u001B[39;00m\n\u001B[1;32m 315\u001B[0m newstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate\u001B[38;5;241m.\u001B[39m\u001B[38;5;18m__class__\u001B[39m(\u001B[38;5;28mself\u001B[39m, G1_node, G2_node)\n\u001B[0;32m--> 316\u001B[0m \u001B[38;5;28;01myield from\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mmatch()\n\u001B[1;32m 318\u001B[0m \u001B[38;5;66;03m# restore data structures\u001B[39;00m\n\u001B[1;32m 319\u001B[0m newstate\u001B[38;5;241m.\u001B[39mrestore()\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001B[0m, in \u001B[0;36mGraphMatcher.match\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 313\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msemantic_feasibility(G1_node, G2_node):\n\u001B[1;32m 314\u001B[0m \u001B[38;5;66;03m# Recursive call, adding the feasible state.\u001B[39;00m\n\u001B[1;32m 315\u001B[0m newstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate\u001B[38;5;241m.\u001B[39m\u001B[38;5;18m__class__\u001B[39m(\u001B[38;5;28mself\u001B[39m, G1_node, G2_node)\n\u001B[0;32m--> 316\u001B[0m \u001B[38;5;28;01myield from\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mmatch()\n\u001B[1;32m 318\u001B[0m \u001B[38;5;66;03m# restore data structures\u001B[39;00m\n\u001B[1;32m 319\u001B[0m newstate\u001B[38;5;241m.\u001B[39mrestore()\n", + " \u001B[0;31m[... skipping similar frames: GraphMatcher.match at line 316 (1 times)]\u001B[0m\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001B[0m, in \u001B[0;36mGraphMatcher.match\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 313\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msemantic_feasibility(G1_node, G2_node):\n\u001B[1;32m 314\u001B[0m \u001B[38;5;66;03m# Recursive call, adding the feasible state.\u001B[39;00m\n\u001B[1;32m 315\u001B[0m newstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate\u001B[38;5;241m.\u001B[39m\u001B[38;5;18m__class__\u001B[39m(\u001B[38;5;28mself\u001B[39m, G1_node, G2_node)\n\u001B[0;32m--> 316\u001B[0m \u001B[38;5;28;01myield from\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mmatch()\n\u001B[1;32m 318\u001B[0m \u001B[38;5;66;03m# restore data structures\u001B[39;00m\n\u001B[1;32m 319\u001B[0m newstate\u001B[38;5;241m.\u001B[39mrestore()\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:312\u001B[0m, in \u001B[0;36mGraphMatcher.match\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 310\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[1;32m 311\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m G1_node, G2_node \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mcandidate_pairs_iter():\n\u001B[0;32m--> 312\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43msyntactic_feasibility\u001B[49m\u001B[43m(\u001B[49m\u001B[43mG1_node\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mG2_node\u001B[49m\u001B[43m)\u001B[49m:\n\u001B[1;32m 313\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msemantic_feasibility(G1_node, G2_node):\n\u001B[1;32m 314\u001B[0m \u001B[38;5;66;03m# Recursive call, adding the feasible state.\u001B[39;00m\n\u001B[1;32m 315\u001B[0m newstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate\u001B[38;5;241m.\u001B[39m\u001B[38;5;18m__class__\u001B[39m(\u001B[38;5;28mself\u001B[39m, G1_node, G2_node)\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:437\u001B[0m, in \u001B[0;36mGraphMatcher.syntactic_feasibility\u001B[0;34m(self, G1_node, G2_node)\u001B[0m\n\u001B[1;32m 435\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28;01mFalse\u001B[39;00m\n\u001B[1;32m 436\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[0;32m--> 437\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mG1\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mnumber_of_edges\u001B[49m\u001B[43m(\u001B[49m\u001B[43mG1_node\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mG1_node\u001B[49m\u001B[43m)\u001B[49m \u001B[38;5;241m!=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mG2\u001B[38;5;241m.\u001B[39mnumber_of_edges(\n\u001B[1;32m 438\u001B[0m G2_node, G2_node\n\u001B[1;32m 439\u001B[0m ):\n\u001B[1;32m 440\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28;01mFalse\u001B[39;00m\n\u001B[1;32m 442\u001B[0m \u001B[38;5;66;03m# R_neighbor\u001B[39;00m\n\u001B[1;32m 443\u001B[0m \n\u001B[1;32m 444\u001B[0m \u001B[38;5;66;03m# For each neighbor n' of n in the partial mapping, the corresponding\u001B[39;00m\n\u001B[1;32m 445\u001B[0m \u001B[38;5;66;03m# node m' is a neighbor of m, and vice versa. Also, the number of\u001B[39;00m\n\u001B[1;32m 446\u001B[0m \u001B[38;5;66;03m# edges must be equal.\u001B[39;00m\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/graph.py:1960\u001B[0m, in \u001B[0;36mGraph.number_of_edges\u001B[0;34m(self, u, v)\u001B[0m\n\u001B[1;32m 1958\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m u \u001B[38;5;129;01mis\u001B[39;00m \u001B[38;5;28;01mNone\u001B[39;00m:\n\u001B[1;32m 1959\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28mint\u001B[39m(\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msize())\n\u001B[0;32m-> 1960\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m v \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43m_adj\u001B[49m\u001B[43m[\u001B[49m\u001B[43mu\u001B[49m\u001B[43m]\u001B[49m:\n\u001B[1;32m 1961\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;241m1\u001B[39m\n\u001B[1;32m 1962\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;241m0\u001B[39m\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/coreviews.py:319\u001B[0m, in \u001B[0;36mFilterAdjacency.__getitem__\u001B[0;34m(self, node)\u001B[0m\n\u001B[1;32m 316\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mnew_node_ok\u001B[39m(nbr):\n\u001B[1;32m 317\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mNODE_OK(nbr) \u001B[38;5;129;01mand\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mEDGE_OK(node, nbr)\n\u001B[0;32m--> 319\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[43mFilterAtlas\u001B[49m\u001B[43m(\u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43m_atlas\u001B[49m\u001B[43m[\u001B[49m\u001B[43mnode\u001B[49m\u001B[43m]\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mnew_node_ok\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 320\u001B[0m \u001B[38;5;28;01mraise\u001B[39;00m \u001B[38;5;167;01mKeyError\u001B[39;00m(\u001B[38;5;124mf\u001B[39m\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mKey \u001B[39m\u001B[38;5;132;01m{\u001B[39;00mnode\u001B[38;5;132;01m}\u001B[39;00m\u001B[38;5;124m not found\u001B[39m\u001B[38;5;124m\"\u001B[39m)\n", + "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/coreviews.py:267\u001B[0m, in \u001B[0;36mFilterAtlas.__init__\u001B[0;34m(self, d, NODE_OK)\u001B[0m\n\u001B[1;32m 266\u001B[0m \u001B[38;5;28;01mclass\u001B[39;00m \u001B[38;5;21;01mFilterAtlas\u001B[39;00m(Mapping): \u001B[38;5;66;03m# nodedict, nbrdict, keydict\u001B[39;00m\n\u001B[0;32m--> 267\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21m__init__\u001B[39m(\u001B[38;5;28mself\u001B[39m, d, NODE_OK):\n\u001B[1;32m 268\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39m_atlas \u001B[38;5;241m=\u001B[39m d\n\u001B[1;32m 269\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mNODE_OK \u001B[38;5;241m=\u001B[39m NODE_OK\n", + "\u001B[0;31mKeyboardInterrupt\u001B[0m: " ] } ], "source": [ - "graphene = Graphene(x_repeat=20, y_repeat=20, n_layers=1)\n", - "graphene.apply_forcefield(force_field=OPLS_AA(), remove_charges=True, auto_scale=True, r_cut=2.)" + "from flowermd.library.surfaces import Graphene\n", + "\n", + "graphene = Graphene(x_repeat=20, y_repeat=20, n_layers=1,\n", + " base_units=droplet_system.reference_values)\n", + "graphene.apply_forcefield(force_field=OPLS_AA(), remove_charges=True,\n", + " auto_scale=False, r_cut=2.5)" ] }, + { + "cell_type": "markdown", + "source": [ + "## Step 3: Combine the droplet and surface systems\n", + "\n", + "The `InterfaceBuilder` class from the `flowermd.modules.surface_wetting` module combines the droplet and surface snapshots by placing the droplet particles on top of the surface. The particles are placed in a box with a height equal to the `box_height` parameter. The `gap` parameter determines the distance between the droplet and the surface.\n", + "\n", + "This class also combines the force fields of the droplet and surface systems, while also accounting for new LJ interactions between the droplet and surface particles.\n" + ], + "metadata": { + "collapsed": false + } + }, { "cell_type": "code", - "execution_count": 4, - "id": "61a5936f-09c8-4e93-a029-a5b6d8822fce", + "execution_count": 5, + "id": "a37a21d6-4185-4ecf-b3c3-112a4436cdae", "metadata": {}, "outputs": [], "source": [ - "# Run simulation to create a Poly(ethylene) droplet:" + "from flowermd.modules.surface_wetting import InterfaceBuilder\n", + "import unyt as u\n", + "\n", + "surface = InterfaceBuilder(\n", + " surface_snapshot=graphene.hoomd_snapshot,\n", + " surface_ff=graphene.hoomd_forcefield,\n", + " drop_snapshot=droplet_snapshot,\n", + " drop_ff=droplet_system.hoomd_forcefield,\n", + " drop_ref_values=droplet_system.reference_values,\n", + " box_height=15 * u.nm,\n", + " gap=0.4 * u.nm\n", + ")" ] }, + { + "cell_type": "markdown", + "source": [ + "The new snapshot and force field can be accessed using the `hoomd_snapshot` and `hoomd_forcefield` attributes, respectively." + ], + "metadata": { + "collapsed": false + } + }, { "cell_type": "code", - "execution_count": 5, - "id": "a37a21d6-4185-4ecf-b3c3-112a4436cdae", + "execution_count": 8, + "id": "94cda23f-9ad6-41c4-8251-311b209f9c41", "metadata": {}, "outputs": [], "source": [ - "from flowermd.modules.surface_wetting import DropletSimulation" + "wetting_snapshot = surface.hoomd_snapshot\n", + "wetting_forcefield = surface.hoomd_forcefield" ] }, + { + "cell_type": "markdown", + "source": [ + "Let's visualize the new snapshot containing the droplet and surface particles:" + ], + "metadata": { + "collapsed": false + } + }, { "cell_type": "code", - "execution_count": 6, - "id": "e03743b2-4369-4f86-97ec-a3940f17e798", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Initializing simulation state from a gsd.hoomd.Frame.\n" - ] - } + "execution_count": null, + "outputs": [], + "source": [ + "# add code for visualization of wetting_snapshot" ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "markdown", "source": [ - "droplet_sim = DropletSimulation.from_system(system)" - ] + "## Step 4: Run wetting simulation\n", + "\n", + "The `WettingSimulation` class from the `flowermd.modules.surface_wetting` module runs the wetting simulation. The `WettingSimulation` class is a subclass of the `Simulation` base class. The `WettingSimulation` class takes the following parameters:\n", + "- `initial_state`: The snapshot containing the droplet and surface particles.\n", + "- `forcefield`: The force field containing the droplet and surface force fields.\n", + "- `fix_surface`: A boolean value that determines whether the surface particles are fixed during the simulation. If `True`, the surface particles are excluded from the integrator, meaning that they will not move during the simulation." + ], + "metadata": { + "collapsed": false + } }, { "cell_type": "code", - "execution_count": 7, - "id": "783cd66b-c965-4298-9c5d-a3b3bc8bc662", + "execution_count": null, + "outputs": [], + "source": [ + "from flowermd.modules.surface_wetting import WettingSimulation\n", + "\n", + "wetting_sim = WettingSimulation(\n", + " initial_state=wetting_snapshot,\n", + " forcefield=wetting_forcefield,\n", + " fix_surface=True)" + ], "metadata": { - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Step 5500 of 1000000; TPS: 5629.44; ETA: 2.9 minutes\n", - "Step 11000 of 1000000; TPS: 6020.25; ETA: 2.7 minutes\n", - "Step 16500 of 1000000; TPS: 6101.04; ETA: 2.7 minutes\n", - "Step 22000 of 1000000; TPS: 6069.84; ETA: 2.7 minutes\n", - "Step 27500 of 1000000; TPS: 6053.68; ETA: 2.7 minutes\n", - "Step 33000 of 1000000; TPS: 6050.22; 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TPS: 4109.92; ETA: 1.3 minutes\n", - "Step 676500 of 1000000; TPS: 4093.75; ETA: 1.3 minutes\n", - "Step 682000 of 1000000; TPS: 4077.91; ETA: 1.3 minutes\n", - "Step 687500 of 1000000; TPS: 4062.28; ETA: 1.3 minutes\n", - "Step 693000 of 1000000; TPS: 4047.23; ETA: 1.3 minutes\n", - "Step 698500 of 1000000; TPS: 4032.04; ETA: 1.2 minutes\n", - "Step 704000 of 1000000; TPS: 4016.44; ETA: 1.2 minutes\n", - "Step 709500 of 1000000; TPS: 4001.62; ETA: 1.2 minutes\n", - "Step 715000 of 1000000; TPS: 3986.04; ETA: 1.2 minutes\n", - "Step 720500 of 1000000; TPS: 3970.14; ETA: 1.2 minutes\n", - "Step 726000 of 1000000; TPS: 3953.35; ETA: 1.2 minutes\n", - "Step 731500 of 1000000; TPS: 3936.56; ETA: 1.1 minutes\n", - "Step 737000 of 1000000; TPS: 3919.56; ETA: 1.1 minutes\n", - "Step 742500 of 1000000; TPS: 3902.95; ETA: 1.1 minutes\n", - "Step 748000 of 1000000; TPS: 3887.3; ETA: 1.1 minutes\n", - "Step 753500 of 1000000; TPS: 3870.75; ETA: 1.1 minutes\n", - "Step 759000 of 1000000; TPS: 3853.5; ETA: 1.0 minutes\n", - "Step 764500 of 1000000; TPS: 3836.54; ETA: 1.0 minutes\n", - "Step 770000 of 1000000; TPS: 3819.57; ETA: 1.0 minutes\n", - "Step 775500 of 1000000; TPS: 3802.71; ETA: 1.0 minutes\n", - "Step 781000 of 1000000; TPS: 3785.31; ETA: 1.0 minutes\n", - "Step 786500 of 1000000; TPS: 3768.04; ETA: 0.9 minutes\n", - "Step 792000 of 1000000; TPS: 3751.35; ETA: 0.9 minutes\n", - "Step 797500 of 1000000; TPS: 3735.13; ETA: 0.9 minutes\n", - "Step 803000 of 1000000; TPS: 3718.94; ETA: 0.9 minutes\n", - "Step 808500 of 1000000; TPS: 3702.8; ETA: 0.9 minutes\n", - "Step 814000 of 1000000; TPS: 3686.84; ETA: 0.8 minutes\n", - "Step 819500 of 1000000; TPS: 3670.55; ETA: 0.8 minutes\n", - "Step 825000 of 1000000; TPS: 3654.37; ETA: 0.8 minutes\n", - "Step 830500 of 1000000; TPS: 3638.61; ETA: 0.8 minutes\n", - "Step 836000 of 1000000; TPS: 3623.1; ETA: 0.8 minutes\n", - "Step 841500 of 1000000; TPS: 3607.33; ETA: 0.7 minutes\n", - "Step 847000 of 1000000; TPS: 3591.0; ETA: 0.7 minutes\n", - "Step 852500 of 1000000; TPS: 3574.56; ETA: 0.7 minutes\n", - "Step 858000 of 1000000; TPS: 3557.57; ETA: 0.7 minutes\n", - "Step 863500 of 1000000; TPS: 3540.2; ETA: 0.6 minutes\n", - "Step 869000 of 1000000; TPS: 3523.24; ETA: 0.6 minutes\n", - "Step 874500 of 1000000; TPS: 3506.45; ETA: 0.6 minutes\n", - "Step 880000 of 1000000; TPS: 3488.99; ETA: 0.6 minutes\n", - "Step 885500 of 1000000; TPS: 3471.5; ETA: 0.5 minutes\n", - "Step 891000 of 1000000; TPS: 3455.02; ETA: 0.5 minutes\n", - "Step 896500 of 1000000; TPS: 3438.38; ETA: 0.5 minutes\n", - "Step 902000 of 1000000; TPS: 3421.45; ETA: 0.5 minutes\n", - "Step 907500 of 1000000; TPS: 3404.37; ETA: 0.5 minutes\n", - "Step 913000 of 1000000; TPS: 3387.92; ETA: 0.4 minutes\n", - "Step 918500 of 1000000; TPS: 3371.75; ETA: 0.4 minutes\n", - "Step 924000 of 1000000; TPS: 3355.29; ETA: 0.4 minutes\n", - "Step 929500 of 1000000; TPS: 3337.89; ETA: 0.4 minutes\n", - "Step 935000 of 1000000; TPS: 3320.84; ETA: 0.3 minutes\n", - "Step 940500 of 1000000; TPS: 3302.92; ETA: 0.3 minutes\n", - "Step 946000 of 1000000; TPS: 3284.76; ETA: 0.3 minutes\n", - "Step 951500 of 1000000; TPS: 3265.75; ETA: 0.2 minutes\n", - "Step 957000 of 1000000; TPS: 3246.49; ETA: 0.2 minutes\n", - "Step 962500 of 1000000; TPS: 3226.69; ETA: 0.2 minutes\n", - "Step 968000 of 1000000; TPS: 3205.54; ETA: 0.2 minutes\n", - "Step 973500 of 1000000; TPS: 3183.26; ETA: 0.1 minutes\n", - "Step 979000 of 1000000; TPS: 3159.31; ETA: 0.1 minutes\n", - "Step 984500 of 1000000; TPS: 3133.77; ETA: 0.1 minutes\n", - "Step 990000 of 1000000; TPS: 3106.58; ETA: 0.1 minutes\n", - "Step 995500 of 1000000; TPS: 3076.99; ETA: 0.0 minutes\n", - "Step 999 of 1000000; TPS: 1042.37; ETA: 16.0 minutes\n", - "Step 6499 of 1000000; TPS: 1074.04; ETA: 15.4 minutes\n", - "Step 11999 of 1000000; TPS: 1108.5; ETA: 14.9 minutes\n", - "Step 17499 of 1000000; TPS: 1139.6; ETA: 14.4 minutes\n", - "Step 22999 of 1000000; TPS: 1166.54; ETA: 14.0 minutes\n", - "Step 28499 of 1000000; TPS: 1195.48; ETA: 13.5 minutes\n", - "Step 33999 of 1000000; TPS: 1223.86; ETA: 13.2 minutes\n", - "Step 39499 of 1000000; TPS: 1250.55; ETA: 12.8 minutes\n", - "Step 44999 of 1000000; TPS: 1273.54; ETA: 12.5 minutes\n", - "Step 50499 of 1000000; TPS: 1295.41; ETA: 12.2 minutes\n", - "Step 55999 of 1000000; TPS: 1316.26; ETA: 12.0 minutes\n", - "Step 61499 of 1000000; TPS: 1336.18; ETA: 11.7 minutes\n", - "Step 66999 of 1000000; TPS: 1356.28; ETA: 11.5 minutes\n", - "Step 72499 of 1000000; TPS: 1375.24; ETA: 11.2 minutes\n", - "Step 77999 of 1000000; TPS: 1393.81; ETA: 11.0 minutes\n", - "Step 83499 of 1000000; TPS: 1411.75; ETA: 10.8 minutes\n", - "Step 88999 of 1000000; TPS: 1429.23; ETA: 10.6 minutes\n", - "Step 94499 of 1000000; TPS: 1446.46; ETA: 10.4 minutes\n", - "Step 99999 of 1000000; TPS: 1462.15; ETA: 10.3 minutes\n", - "Step 105499 of 1000000; TPS: 1476.38; ETA: 10.1 minutes\n", - "Step 110999 of 1000000; TPS: 1489.86; ETA: 9.9 minutes\n", - "Step 116499 of 1000000; TPS: 1503.76; ETA: 9.8 minutes\n", - "Step 121999 of 1000000; TPS: 1517.35; ETA: 9.6 minutes\n", - "Step 127499 of 1000000; TPS: 1530.51; ETA: 9.5 minutes\n", - "Step 132999 of 1000000; TPS: 1543.09; ETA: 9.4 minutes\n", - "Step 138499 of 1000000; TPS: 1554.9; ETA: 9.2 minutes\n", - "Step 143999 of 1000000; TPS: 1566.75; ETA: 9.1 minutes\n", - "Step 149499 of 1000000; TPS: 1578.75; ETA: 9.0 minutes\n", - "Step 154999 of 1000000; TPS: 1590.3; ETA: 8.9 minutes\n", - "Step 160499 of 1000000; TPS: 1601.47; ETA: 8.7 minutes\n", - "Step 165999 of 1000000; TPS: 1612.36; ETA: 8.6 minutes\n", - "Step 171499 of 1000000; TPS: 1622.95; ETA: 8.5 minutes\n", - "Step 176999 of 1000000; TPS: 1633.12; ETA: 8.4 minutes\n", - "Step 182499 of 1000000; TPS: 1642.77; ETA: 8.3 minutes\n", - "Step 187999 of 1000000; TPS: 1652.25; ETA: 8.2 minutes\n", - "Step 193499 of 1000000; TPS: 1661.33; ETA: 8.1 minutes\n", - "Step 198999 of 1000000; TPS: 1670.07; ETA: 8.0 minutes\n", - "Step 204499 of 1000000; TPS: 1678.64; ETA: 7.9 minutes\n", - "Step 209999 of 1000000; TPS: 1687.05; ETA: 7.8 minutes\n", - "Step 215499 of 1000000; TPS: 1695.65; ETA: 7.7 minutes\n", - "Step 220999 of 1000000; TPS: 1704.26; ETA: 7.6 minutes\n", - "Step 226499 of 1000000; TPS: 1712.66; ETA: 7.5 minutes\n", - "Step 231999 of 1000000; TPS: 1720.81; ETA: 7.4 minutes\n", - "Step 237499 of 1000000; TPS: 1728.84; ETA: 7.4 minutes\n", - "Step 242999 of 1000000; TPS: 1736.52; ETA: 7.3 minutes\n", - "Step 248499 of 1000000; TPS: 1744.12; ETA: 7.2 minutes\n", - "Step 253999 of 1000000; TPS: 1751.54; ETA: 7.1 minutes\n", - "Step 259499 of 1000000; TPS: 1758.6; ETA: 7.0 minutes\n", - "Step 264999 of 1000000; TPS: 1765.59; ETA: 6.9 minutes\n", - "Step 270499 of 1000000; TPS: 1772.49; ETA: 6.9 minutes\n", - "Step 275999 of 1000000; TPS: 1779.22; ETA: 6.8 minutes\n", - "Step 281499 of 1000000; TPS: 1785.74; ETA: 6.7 minutes\n", - "Step 286999 of 1000000; TPS: 1792.14; ETA: 6.6 minutes\n", - "Step 292499 of 1000000; TPS: 1798.54; ETA: 6.6 minutes\n", - "Step 297999 of 1000000; TPS: 1804.79; ETA: 6.5 minutes\n", - "Step 303499 of 1000000; TPS: 1810.86; ETA: 6.4 minutes\n", - "Step 308999 of 1000000; TPS: 1816.78; ETA: 6.3 minutes\n", - "Step 314499 of 1000000; TPS: 1822.58; ETA: 6.3 minutes\n", - "Step 319999 of 1000000; TPS: 1828.21; ETA: 6.2 minutes\n", - "Step 325499 of 1000000; TPS: 1833.79; ETA: 6.1 minutes\n", - "Step 330999 of 1000000; TPS: 1839.23; ETA: 6.1 minutes\n", - "Step 336499 of 1000000; TPS: 1844.59; ETA: 6.0 minutes\n", - "Step 341999 of 1000000; TPS: 1849.85; ETA: 5.9 minutes\n", - "Step 347499 of 1000000; TPS: 1854.94; ETA: 5.9 minutes\n", - "Step 352999 of 1000000; TPS: 1859.97; ETA: 5.8 minutes\n", - "Step 358499 of 1000000; TPS: 1864.9; ETA: 5.7 minutes\n", - "Step 363999 of 1000000; TPS: 1869.78; ETA: 5.7 minutes\n", - "Step 369499 of 1000000; TPS: 1874.43; ETA: 5.6 minutes\n", - "Step 374999 of 1000000; TPS: 1878.97; ETA: 5.5 minutes\n", - "Step 380499 of 1000000; TPS: 1883.36; ETA: 5.5 minutes\n", - "Step 385999 of 1000000; TPS: 1887.56; ETA: 5.4 minutes\n", - "Step 391499 of 1000000; TPS: 1891.69; ETA: 5.4 minutes\n", - "Step 396999 of 1000000; TPS: 1895.68; ETA: 5.3 minutes\n", - "Step 402499 of 1000000; TPS: 1899.48; ETA: 5.2 minutes\n", - "Step 407999 of 1000000; TPS: 1903.31; ETA: 5.2 minutes\n", - "Step 413499 of 1000000; TPS: 1907.16; ETA: 5.1 minutes\n", - "Step 418999 of 1000000; TPS: 1910.87; ETA: 5.1 minutes\n", - "Step 424499 of 1000000; TPS: 1914.68; ETA: 5.0 minutes\n", - "Step 429999 of 1000000; TPS: 1918.39; ETA: 5.0 minutes\n", - "Step 435499 of 1000000; TPS: 1922.04; ETA: 4.9 minutes\n", - "Step 440999 of 1000000; TPS: 1925.69; ETA: 4.8 minutes\n", - "Step 446499 of 1000000; TPS: 1929.39; ETA: 4.8 minutes\n", - "Step 451999 of 1000000; TPS: 1933.02; ETA: 4.7 minutes\n", - "Step 457499 of 1000000; TPS: 1936.66; ETA: 4.7 minutes\n", - "Step 462999 of 1000000; TPS: 1940.28; ETA: 4.6 minutes\n", - "Step 468499 of 1000000; TPS: 1943.94; ETA: 4.6 minutes\n", - "Step 473999 of 1000000; TPS: 1947.64; ETA: 4.5 minutes\n", - "Step 479499 of 1000000; TPS: 1951.17; ETA: 4.4 minutes\n", - "Step 484999 of 1000000; TPS: 1954.55; ETA: 4.4 minutes\n", - "Step 490499 of 1000000; TPS: 1958.0; ETA: 4.3 minutes\n", - "Step 495999 of 1000000; TPS: 1961.37; ETA: 4.3 minutes\n", - "Step 501499 of 1000000; TPS: 1964.57; ETA: 4.2 minutes\n", - "Step 506999 of 1000000; TPS: 1967.78; ETA: 4.2 minutes\n", - "Step 512499 of 1000000; TPS: 1971.04; ETA: 4.1 minutes\n", - "Step 517999 of 1000000; TPS: 1974.23; ETA: 4.1 minutes\n", - "Step 523499 of 1000000; TPS: 1977.44; ETA: 4.0 minutes\n", - "Step 528999 of 1000000; TPS: 1980.67; ETA: 4.0 minutes\n", - "Step 534499 of 1000000; TPS: 1983.83; ETA: 3.9 minutes\n", - "Step 539999 of 1000000; TPS: 1986.98; ETA: 3.9 minutes\n", - "Step 545499 of 1000000; TPS: 1990.05; ETA: 3.8 minutes\n", - "Step 550999 of 1000000; TPS: 1993.08; ETA: 3.8 minutes\n", - "Step 556499 of 1000000; TPS: 1996.09; ETA: 3.7 minutes\n", - "Step 561999 of 1000000; TPS: 1999.09; ETA: 3.7 minutes\n", - "Step 567499 of 1000000; TPS: 2002.04; ETA: 3.6 minutes\n", - "Step 572999 of 1000000; TPS: 2004.96; ETA: 3.5 minutes\n", - "Step 578499 of 1000000; TPS: 2007.89; ETA: 3.5 minutes\n", - "Step 583999 of 1000000; TPS: 2010.79; ETA: 3.4 minutes\n", - "Step 589499 of 1000000; TPS: 2013.67; ETA: 3.4 minutes\n", - "Step 594999 of 1000000; TPS: 2016.55; ETA: 3.3 minutes\n", - "Step 600499 of 1000000; TPS: 2019.39; ETA: 3.3 minutes\n", - "Step 605999 of 1000000; TPS: 2022.26; ETA: 3.2 minutes\n", - "Step 611499 of 1000000; TPS: 2025.05; ETA: 3.2 minutes\n", - "Step 616999 of 1000000; TPS: 2027.81; ETA: 3.1 minutes\n", - "Step 622499 of 1000000; TPS: 2030.51; ETA: 3.1 minutes\n", - "Step 627999 of 1000000; TPS: 2033.18; ETA: 3.0 minutes\n", - "Step 633499 of 1000000; TPS: 2035.82; ETA: 3.0 minutes\n", - "Step 638999 of 1000000; TPS: 2038.47; ETA: 3.0 minutes\n", - "Step 644499 of 1000000; TPS: 2041.1; ETA: 2.9 minutes\n", - "Step 649999 of 1000000; TPS: 2043.8; ETA: 2.9 minutes\n", - "Step 655499 of 1000000; TPS: 2046.47; ETA: 2.8 minutes\n", - "Step 660999 of 1000000; TPS: 2049.13; ETA: 2.8 minutes\n", - "Step 666499 of 1000000; TPS: 2051.77; ETA: 2.7 minutes\n", - "Step 671999 of 1000000; TPS: 2054.35; ETA: 2.7 minutes\n", - "Step 677499 of 1000000; TPS: 2056.89; ETA: 2.6 minutes\n", - "Step 682999 of 1000000; TPS: 2059.39; ETA: 2.6 minutes\n", - "Step 688499 of 1000000; TPS: 2061.83; ETA: 2.5 minutes\n", - "Step 693999 of 1000000; TPS: 2064.21; ETA: 2.5 minutes\n", - "Step 699499 of 1000000; TPS: 2066.51; ETA: 2.4 minutes\n", - "Step 704999 of 1000000; TPS: 2068.7; ETA: 2.4 minutes\n", - "Step 710499 of 1000000; TPS: 2070.91; ETA: 2.3 minutes\n", - "Step 715999 of 1000000; TPS: 2073.04; ETA: 2.3 minutes\n", - "Step 721499 of 1000000; TPS: 2075.08; ETA: 2.2 minutes\n", - "Step 726999 of 1000000; TPS: 2077.04; ETA: 2.2 minutes\n", - "Step 732499 of 1000000; TPS: 2078.89; ETA: 2.1 minutes\n", - "Step 737999 of 1000000; TPS: 2080.71; ETA: 2.1 minutes\n", - "Step 743499 of 1000000; TPS: 2082.45; ETA: 2.1 minutes\n", - "Step 748999 of 1000000; TPS: 2084.15; ETA: 2.0 minutes\n", - "Step 754499 of 1000000; TPS: 2085.79; ETA: 2.0 minutes\n", - "Step 759999 of 1000000; TPS: 2087.24; ETA: 1.9 minutes\n", - "Step 765499 of 1000000; TPS: 2088.74; ETA: 1.9 minutes\n", - "Step 770999 of 1000000; TPS: 2090.12; ETA: 1.8 minutes\n", - "Step 776499 of 1000000; TPS: 2091.09; ETA: 1.8 minutes\n", - "Step 781999 of 1000000; TPS: 2092.28; ETA: 1.7 minutes\n", - "Step 787499 of 1000000; TPS: 2093.49; ETA: 1.7 minutes\n", - "Step 792999 of 1000000; TPS: 2094.64; ETA: 1.6 minutes\n", - "Step 798499 of 1000000; TPS: 2095.75; ETA: 1.6 minutes\n", - "Step 803999 of 1000000; TPS: 2096.87; ETA: 1.6 minutes\n", - "Step 809499 of 1000000; TPS: 2098.0; ETA: 1.5 minutes\n", - "Step 814999 of 1000000; TPS: 2099.05; ETA: 1.5 minutes\n", - "Step 820499 of 1000000; TPS: 2100.06; ETA: 1.4 minutes\n", - "Step 825999 of 1000000; TPS: 2101.13; ETA: 1.4 minutes\n", - "Step 831499 of 1000000; TPS: 2102.17; ETA: 1.3 minutes\n", - "Step 836999 of 1000000; TPS: 2102.65; ETA: 1.3 minutes\n", - "Step 842499 of 1000000; TPS: 2103.2; ETA: 1.2 minutes\n", - "Step 847999 of 1000000; TPS: 2104.12; ETA: 1.2 minutes\n", - "Step 853499 of 1000000; TPS: 2104.92; ETA: 1.2 minutes\n", - "Step 858999 of 1000000; TPS: 2105.81; ETA: 1.1 minutes\n", - "Step 864499 of 1000000; TPS: 2106.66; ETA: 1.1 minutes\n", - "Step 869999 of 1000000; TPS: 2107.53; ETA: 1.0 minutes\n", - "Step 875499 of 1000000; TPS: 2108.32; ETA: 1.0 minutes\n", - "Step 880999 of 1000000; TPS: 2109.11; ETA: 0.9 minutes\n", - "Step 886499 of 1000000; TPS: 2109.87; ETA: 0.9 minutes\n", - "Step 891999 of 1000000; TPS: 2110.57; ETA: 0.9 minutes\n", - "Step 897499 of 1000000; TPS: 2111.14; ETA: 0.8 minutes\n", - "Step 902999 of 1000000; TPS: 2111.62; ETA: 0.8 minutes\n", - "Step 908499 of 1000000; TPS: 2111.9; ETA: 0.7 minutes\n", - "Step 913999 of 1000000; TPS: 2112.25; ETA: 0.7 minutes\n", - "Step 919499 of 1000000; TPS: 2112.37; ETA: 0.6 minutes\n", - "Step 924999 of 1000000; TPS: 2112.39; ETA: 0.6 minutes\n", - "Step 930499 of 1000000; TPS: 2112.57; ETA: 0.5 minutes\n", - "Step 935999 of 1000000; TPS: 2112.8; ETA: 0.5 minutes\n", - "Step 941499 of 1000000; TPS: 2112.97; ETA: 0.5 minutes\n", - "Step 946999 of 1000000; TPS: 2113.21; ETA: 0.4 minutes\n", - "Step 952499 of 1000000; TPS: 2113.47; ETA: 0.4 minutes\n", - "Step 957999 of 1000000; TPS: 2113.71; ETA: 0.3 minutes\n", - "Step 963499 of 1000000; TPS: 2113.9; ETA: 0.3 minutes\n", - "Step 968999 of 1000000; TPS: 2114.1; ETA: 0.2 minutes\n", - "Step 974499 of 1000000; TPS: 2114.27; ETA: 0.2 minutes\n", - "Step 979999 of 1000000; TPS: 2114.52; ETA: 0.2 minutes\n", - "Step 985499 of 1000000; TPS: 2114.74; ETA: 0.1 minutes\n", - "Step 990999 of 1000000; TPS: 2114.86; ETA: 0.1 minutes\n", - "Step 996499 of 1000000; TPS: 2114.98; ETA: 0.0 minutes\n", - "Step 1998 of 2000; TPS: 2169.63; ETA: 0.0 minutes\n" - ] - } + "collapsed": false + } + }, + { + "cell_type": "markdown", + "source": [ + "Now we can start the wetting simulation by using the `run_NVT` method. The droplet slowly spreads on the surface, and eventually wets the surface." ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "code", + "execution_count": null, + "outputs": [], "source": [ - "droplet_sim.run_droplet(\n", - " tau_kt=droplet_sim.dt * 100,\n", - " shrink_kT=4.0,\n", - " shrink_steps=1e6,\n", - " shrink_period=1000,\n", - " shrink_density=1.4,\n", - " hold_kT=3.0,\n", - " hold_steps=2e3,\n", - " expand_kT=0.5,\n", - " expand_steps=1e6,\n", - " expand_period=1000,\n", - " final_density=0.01\n", - ")" - ] + "wetting_sim.run_NVT(kT=2.0, n_steps=1e4, tau_kt=wetting_sim.dt*100)" + ], + "metadata": { + "collapsed": false + } }, { "cell_type": "code", - "execution_count": 8, - "id": "94cda23f-9ad6-41c4-8251-311b209f9c41", - "metadata": {}, + "execution_count": null, "outputs": [], "source": [ - "droplet_sim.flush_writers()" - ] + "# add code for visualization of the snapshot" + ], + "metadata": { + "collapsed": false + } }, { "cell_type": "code", "execution_count": null, - "id": "3ffff1e7-8d80-428e-b017-708cef3667e6", - "metadata": {}, "outputs": [], - "source": [] + "source": [ + "wetting_sim.run_NVT(kT=2.0, n_steps=1e6, tau_kt=wetting_sim.dt*100)" + ], + "metadata": { + "collapsed": false + } + }, + { + "cell_type": "code", + "execution_count": null, + "outputs": [], + "source": [ + "# add code for visualization of the snapshot" + ], + "metadata": { + "collapsed": false + } } ], "metadata": { diff --git a/tutorials/data/polyethylene_droplet.gsd b/tutorials/data/polyethylene_droplet.gsd new file mode 100644 index 0000000000000000000000000000000000000000..d927e10eb011dbfe3d066b9ab0c2de2d6978fc3d GIT binary patch literal 319533 zcmeFY2{@JA+xJh%P??HGLnT8AMI~{qbEA|J6_ThVA@dlb43VKkB9b9wE>lR@>ugd; z^Q;-A!O%pd;lKNJ_xyU_|NR{I^WMk({@>^QAA36->$>)Lo#&c9*R`*;)_Fa0c=WG7 z9$ub*eL{aGJUkLV55)gC=l@rRVLXmLo79{Svih&-wqO0>l3}68cT&mN{c)u5hyKHok4NA?^wLp3 z59j`7&;OhKFa6olpZR{2C-7VOzx0&wpZbrIhyRJ5ulTd3KXk!A(Q8`%tqXB-{QCTA 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z3fni>zQgtdwx6*5g6%hKe_;Cy+dtU+(Sj`iYYWKQ0>Ks-wji(tg)JCt!C?ylTS(YK z!4?{}FtCM%EgWp&VT%A;MA#z178y}skBS(GhM0(sSg^&0Ee>pPVT%V_eAp7emJqf? zuqB2q32aGWO9oqV*iyij61G&ZrG_mHY-wRj2U~jBGQgG*woI^PhAj(hSz*ftTXxuT zz?KuXT(ISaEe~vYVao?we%K1YRuHyAuoZ@_2y8`B4EEwEg%T)@k|+aPS=h?KRvxwr zuvLVu5^R-Ws{&h9*s8%+9kv><)r74UY_(yl16y6#>cLhYwg#{@gsl;5jbUp7TT|GY z!PXqM7O=I1trcvoVQT|hTiDvc)*iMFuyus36KtJf>jGO>*t)^i9X(+0i9YCszUYm9 zu=R&+0Bi$c8wA^6*oMG16t-co4To(6Y$IVC1>0!Y#=tffwsEkHhiw9E6JeVK+ho|L zz%~`OX|PR)Z3b*JVVecpY}n?&HW#*eu+4{U0c;ClTLjx;*p|Sy6t-osEr)FdY%8$} z_W9Z7^AhCwnmWC5(&>luk9v{(>)~RN^S4{s_;|lztM(6!J$lB}-#79fADSv$mU$2J zKZ`Q8M$4)D^R21g`rFxz7xJZw@jhn%Gw1R}j}qPy~i2={bMwJO*5S6FXCT8@?T1lXwH Date: Tue, 28 Nov 2023 14:03:25 -0700 Subject: [PATCH 57/61] fix cells, add warnings, add visualization --- tutorials/5-flowerMD-surface-wetting.ipynb | 462 ++++++++++++++------- 1 file changed, 304 insertions(+), 158 deletions(-) diff --git a/tutorials/5-flowerMD-surface-wetting.ipynb b/tutorials/5-flowerMD-surface-wetting.ipynb index d77f7692..d1df2110 100644 --- a/tutorials/5-flowerMD-surface-wetting.ipynb +++ b/tutorials/5-flowerMD-surface-wetting.ipynb @@ -2,15 +2,26 @@ "cells": [ { "cell_type": "markdown", + "id": "1bc89047", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "# Running a Surface wetting Workflow with flowerMD" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "markdown", + "id": "b387f315", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "## Overview:\n", "\n", @@ -20,38 +31,58 @@ "2. Create a graphene surface\n", "3. Combine the droplet and surface into a single system\n", "4. Run wetting simulation" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "markdown", + "id": "50052606", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "## Step 1: Create a droplet\n", "\n", - "Let's start by creating a Poly(ethylene) droplet. We will use the `PolyEthylene` class from the `flowermd.library.polymers` module to create a Poly(ethylene) melt. We will then use the `Pack` class from the `flowermd.base.system` module to create the system." - ], - "metadata": { - "collapsed": false - } + "Let's start by creating a Poly(ethylene) droplet. We will use the `PolyEthylene` class from the `flowermd.library.polymers` module to create a Poly(ethylene) melt. We will then use the `Pack` class from the `flowermd.base.system` module to create the system.\n", + "\n", + "Next step is to start the droplet simulation by using the `DropletSimulation` class from the `flowermd.modules.surface_wetting` module. We will use the `DropletSimulation.from_system` method to create the simulation object from the system object. This method will automatically create the simulation object with the correct parameters for the droplet simulation." + ] }, { "cell_type": "code", - "execution_count": 2, - "outputs": [], + "execution_count": 26, + "id": "a5c5578f", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "outputs": [ + { + "ename": "ModuleNotFoundError", + "evalue": "No module named 'cmeutils.visualize'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mModuleNotFoundError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[26], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mcmeutils\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mvisualize\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m FresnelGSD\n\u001b[1;32m 2\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mwarnings\u001b[39;00m\n\u001b[1;32m 4\u001b[0m warnings\u001b[38;5;241m.\u001b[39mfilterwarnings(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mignore\u001b[39m\u001b[38;5;124m'\u001b[39m)\n", + "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'cmeutils.visualize'" + ] + } + ], "source": [ - " import warnings\n", + "from cmeutils.visualize import FresnelGSD\n", + "import warnings\n", "\n", "warnings.filterwarnings('ignore')" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "id": "03fb3c31-28c5-4520-a85e-b9828f20c2e4", "metadata": {}, "outputs": [], @@ -63,69 +94,72 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 24, "id": "620ce655-2c44-43a8-9a7a-2cedc148ff99", "metadata": { "scrolled": true }, "outputs": [ { - "name": "stdout", + "name": "stderr", "output_type": "stream", "text": [ - "No charged group detected, skipping electrostatics.\n" + "\n", + "KeyboardInterrupt\n", + "\n" ] } ], "source": [ + "%%time\n", "polyethylene = PolyEthylene(num_mols=70, lengths=25)\n", "droplet_system = Pack(molecules=polyethylene, density=1.0)\n", - "droplet_system.apply_forcefield(force_field=OPLS_AA(), remove_charges=True,\n", - " remove_hydrogens=True, auto_scale=True,\n", - " r_cut=2.5)" + "droplet_system.apply_forcefield(\n", + " force_field=OPLS_AA(), \n", + " remove_charges=True, \n", + " remove_hydrogens=True, \n", + " auto_scale=True,\n", + " r_cut=2.5\n", + ")" ] }, - { - "cell_type": "markdown", - "source": [ - "Next step is to start the droplet simulation by using the `DropletSimulation` class from the `flowermd.modules.surface_wetting` module. We will use the `DropletSimulation.from_system` method to create the simulation object from the system object. This method will automatically create the simulation object with the correct parameters for the droplet simulation." - ], - "metadata": { - "collapsed": false - } - }, { "cell_type": "code", "execution_count": null, + "id": "18fa1f94-d803-4c52-b9ca-cb081fb28953", + "metadata": {}, "outputs": [], "source": [ "from flowermd.modules.surface_wetting import DropletSimulation\n", "\n", - "droplet_sim = DropletSimulation.from_system(droplet_system)" - ], - "metadata": { - "collapsed": false - } + "droplet_sim = DropletSimulation.from_system(\n", + " droplet_system,\n", + " gsd_file_name=\"droplet_trajectory.gsd\",\n", + " log_file_name=\"droplet_sim_data.txt\"\n", + ")" + ] }, { "cell_type": "markdown", + "id": "e0095630-28f9-4dad-bebf-8257f6fa46ee", + "metadata": {}, "source": [ - "## Run the droplet simulation:\n", + "**Run the droplet simulation:**\n", "\n", "The `run_droplet` method runs the droplet simulation. The method takes the following steps:\n", "1. Shrink the box to a high density at a high temperature. This allows the polymer chains to pack tightly.\n", "2. Expand the box to a low density at a low temperature. This allows the polymer chains to relax and form a droplet.\n", "3. Hold the box at a low density at a low temperature. This allows the droplet to equilibrate." - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", "execution_count": null, + "id": "d7b0cc44-de5e-42b0-b594-30f9d94e11ce", + "metadata": {}, "outputs": [], "source": [ + "%%time\n", "droplet_sim.run_droplet(\n", " tau_kt=droplet_sim.dt * 100,\n", " shrink_kT=5.0,\n", @@ -133,82 +167,122 @@ " shrink_period=1000,\n", " shrink_density=1.4,\n", " expand_kT=0.5,\n", - " expand_steps=3e6,\n", + " expand_steps=2e6,\n", " expand_period=1000,\n", " hold_kT=0.5,\n", - " hold_steps=7e6,\n", + " hold_steps=1e5,\n", " final_density=0.05\n", ")\n", "droplet_sim.flush_writers()" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "markdown", + "id": "09bfd711-ba7b-4119-a3d8-d99db21f4b1f", + "metadata": {}, "source": [ - "**Note**: In order to reach the perfect droplet shape, you might need to try different parameters (e.g. system size, density, and temperatures) and check the trajectory to see if the droplet is forming.\n", - "\n", - "For the above system size, in order to reach the perfect droplet shape, the cell needs to be run for a long time. For demonstration purposes, we will use a pre-run droplet simulation snapshot, saved in the `data` directory." - ], + "
Warning: Due to the large system size, the above cells take approximately 30 minutes to run.
" + ] + }, + { + "cell_type": "markdown", + "id": "4bd62f83", "metadata": { - "collapsed": false - } + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, + "source": [ + "
Note: In order to reach the perfect droplet shape, you might need to try different parameters (e.g. system size, density, and temperatures) and check the trajectory to see if the droplet is forming.\n", + "
\n" + ] + }, + { + "cell_type": "markdown", + "id": "e1400370-a30a-4d33-a625-bf000a499846", + "metadata": {}, + "source": [ + "For demonstration purposes and to save time, we will use the pre-run droplet simulation snapshot and forcefield for the above system, saved in the `data` directory." + ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 25, + "id": "c0b0f2c7", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "outputs": [], "source": [ "import gsd.hoomd\n", + "import pickle\n", "\n", - "droplet_snapshot = gsd.hoomd.open('data/polyethylene_droplet.gsd')[0]" - ], - "metadata": { - "collapsed": false - } + "droplet_snapshot = gsd.hoomd.open('data/polyethylene_droplet.gsd')[0]\n", + "with open(\"data/polyethylene_forcefield.pickle\", \"rb\") as f:\n", + " droplet_ff = pickle.load(f)\n" + ] }, { "cell_type": "markdown", + "id": "444a22c1", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "Here is a visualization of the droplet:" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", "execution_count": null, + "id": "9893f59d", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "outputs": [], "source": [ - "# add code to visualize the droplet" - ], - "metadata": { - "collapsed": false - } + "sim_viewer = FresnelGSD(gsd_file=\"data/polyethylene_droplet.gsd\", view_axis=(0, 1, 0), frame=-1)\n", + "sim_viewer.view()" + ] }, { "cell_type": "markdown", + "id": "29c97387", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "## Step 2: Create a graphene surface\n", "\n", "We will use the `Graphene` class from the `flowermd.library.surfaces` to create a graphene surface. The size of the graphene surface is determined by the `x_repeat` and `y_repeat` parameters, which determine the number of unit cells in the x and y directions, respectively. The `n_layers` parameter determines the number of graphene layers.\n", "This class is a subclass of `System` base class, so we can use the `apply_forcefield` method to apply the force field to the graphene surface." - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "markdown", + "id": "ee7d0ebc", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "**Note**: We are using the droplet system's reference values to scale the graphene surface. This ensures that the graphene surface and the droplet system have the same units. Make sure to set the `auto_scale` parameter to `False` when applying the force field to the graphene surface." - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", @@ -223,52 +297,64 @@ "evalue": "", "output_type": "error", "traceback": [ - "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m", - "\u001B[0;31mKeyboardInterrupt\u001B[0m Traceback (most recent call last)", - "Cell \u001B[0;32mIn[5], line 2\u001B[0m\n\u001B[1;32m 1\u001B[0m graphene \u001B[38;5;241m=\u001B[39m Graphene(x_repeat\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m20\u001B[39m, y_repeat\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m20\u001B[39m, n_layers\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m1\u001B[39m)\n\u001B[0;32m----> 2\u001B[0m \u001B[43mgraphene\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mapply_forcefield\u001B[49m\u001B[43m(\u001B[49m\u001B[43mforce_field\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mOPLS_AA\u001B[49m\u001B[43m(\u001B[49m\u001B[43m)\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mremove_charges\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mauto_scale\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mr_cut\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;241;43m2.\u001B[39;49m\u001B[43m)\u001B[49m\n", - "File \u001B[0;32m~/Documents/code-base/flowerMD/flowermd/base/system.py:573\u001B[0m, in \u001B[0;36mSystem.apply_forcefield\u001B[0;34m(self, r_cut, force_field, auto_scale, scale_charges, remove_charges, remove_hydrogens, pppm_resolution, pppm_order, nlist_buffer)\u001B[0m\n\u001B[1;32m 569\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39m_gmso_forcefields_dict:\n\u001B[1;32m 570\u001B[0m \u001B[38;5;66;03m# assign names to all the gmso sites based on mol_type to\u001B[39;00m\n\u001B[1;32m 571\u001B[0m \u001B[38;5;66;03m# match the keys in self._gmso_forcefields_dict before applying ff\u001B[39;00m\n\u001B[1;32m 572\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39m_assign_site_mol_type_idx()\n\u001B[0;32m--> 573\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mgmso_system \u001B[38;5;241m=\u001B[39m \u001B[43mapply\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 574\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mgmso_system\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 575\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43m_gmso_forcefields_dict\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 576\u001B[0m \u001B[43m \u001B[49m\u001B[43mmatch_ff_by\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;124;43m\"\u001B[39;49m\u001B[38;5;124;43mgroup\u001B[39;49m\u001B[38;5;124;43m\"\u001B[39;49m\u001B[43m,\u001B[49m\n\u001B[1;32m 577\u001B[0m \u001B[43m \u001B[49m\u001B[43midentify_connections\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 578\u001B[0m \u001B[43m \u001B[49m\u001B[43mspeedup_by_moltag\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mTrue\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 579\u001B[0m \u001B[43m \u001B[49m\u001B[43mspeedup_by_molgraph\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[38;5;28;43;01mFalse\u001B[39;49;00m\u001B[43m,\u001B[49m\n\u001B[1;32m 580\u001B[0m \u001B[43m\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 582\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m remove_charges:\n\u001B[1;32m 583\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m site \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mgmso_system\u001B[38;5;241m.\u001B[39msites:\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/parameterize.py:91\u001B[0m, in \u001B[0;36mapply\u001B[0;34m(top, forcefields, match_ff_by, identify_connections, speedup_by_molgraph, speedup_by_moltag, ignore_params, remove_untyped, fast_copy)\u001B[0m\n\u001B[1;32m 76\u001B[0m config \u001B[38;5;241m=\u001B[39m TopologyParameterizationConfig\u001B[38;5;241m.\u001B[39mparse_obj(\n\u001B[1;32m 77\u001B[0m \u001B[38;5;28mdict\u001B[39m(\n\u001B[1;32m 78\u001B[0m match_ff_by\u001B[38;5;241m=\u001B[39mmatch_ff_by,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 85\u001B[0m )\n\u001B[1;32m 86\u001B[0m )\n\u001B[1;32m 87\u001B[0m parameterizer \u001B[38;5;241m=\u001B[39m TopologyParameterizer(\n\u001B[1;32m 88\u001B[0m topology\u001B[38;5;241m=\u001B[39mtop, forcefields\u001B[38;5;241m=\u001B[39mforcefields, config\u001B[38;5;241m=\u001B[39mconfig\n\u001B[1;32m 89\u001B[0m )\n\u001B[0;32m---> 91\u001B[0m \u001B[43mparameterizer\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mrun_parameterization\u001B[49m\u001B[43m(\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 93\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m parameterizer\u001B[38;5;241m.\u001B[39mtopology\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/topology_parameterizer.py:335\u001B[0m, in \u001B[0;36mTopologyParameterizer.run_parameterization\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 330\u001B[0m warnings\u001B[38;5;241m.\u001B[39mwarn(\n\u001B[1;32m 331\u001B[0m \u001B[38;5;124mf\u001B[39m\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mGroup/molecule \u001B[39m\u001B[38;5;132;01m{\u001B[39;00mlabel\u001B[38;5;132;01m}\u001B[39;00m\u001B[38;5;124m will not be parameterized, as the forcefield to parameterize it \u001B[39m\u001B[38;5;124m\"\u001B[39m\n\u001B[1;32m 332\u001B[0m \u001B[38;5;124mf\u001B[39m\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mis missing.\u001B[39m\u001B[38;5;124m\"\u001B[39m\n\u001B[1;32m 333\u001B[0m ) \u001B[38;5;66;03m# FixMe: Will warning be enough?\u001B[39;00m\n\u001B[1;32m 334\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[0;32m--> 335\u001B[0m typemap \u001B[38;5;241m=\u001B[39m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43m_get_atomtypes\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 336\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mget_ff\u001B[49m\u001B[43m(\u001B[49m\u001B[43mlabel\u001B[49m\u001B[43m)\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 337\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mtopology\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 338\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mconfig\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mmatch_ff_by\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 339\u001B[0m \u001B[43m \u001B[49m\u001B[43mlabel\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 340\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mconfig\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mspeedup_by_moltag\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 341\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mconfig\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mspeedup_by_molgraph\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 342\u001B[0m \u001B[43m \u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 343\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39m_parameterize(\n\u001B[1;32m 344\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mtopology,\n\u001B[1;32m 345\u001B[0m typemap,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 348\u001B[0m speedup_by_moltag\u001B[38;5;241m=\u001B[39m\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mconfig\u001B[38;5;241m.\u001B[39mspeedup_by_moltag, \u001B[38;5;66;03m# This will be removed from the future iterations\u001B[39;00m\n\u001B[1;32m 349\u001B[0m )\n\u001B[1;32m 350\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/topology_parameterizer.py:426\u001B[0m, in \u001B[0;36mTopologyParameterizer._get_atomtypes\u001B[0;34m(forcefield, topology, label_type, label, speedup_by_moltag, use_isomorphic_checks)\u001B[0m\n\u001B[1;32m 423\u001B[0m molecule \u001B[38;5;241m=\u001B[39m subgraph\u001B[38;5;241m.\u001B[39mnodes[nodes_idx[\u001B[38;5;241m0\u001B[39m]][\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124matom_data\u001B[39m\u001B[38;5;124m\"\u001B[39m]\u001B[38;5;241m.\u001B[39mmolecule\n\u001B[1;32m 424\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m molecule \u001B[38;5;129;01mnot\u001B[39;00m \u001B[38;5;129;01min\u001B[39;00m reference:\n\u001B[1;32m 425\u001B[0m reference[molecule] \u001B[38;5;241m=\u001B[39m {\n\u001B[0;32m--> 426\u001B[0m \u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mtypemap\u001B[39m\u001B[38;5;124m\"\u001B[39m: \u001B[43mtypemap_dict\u001B[49m\u001B[43m(\u001B[49m\n\u001B[1;32m 427\u001B[0m \u001B[43m \u001B[49m\u001B[43matomtyping_rules_provider\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43matom_typing_rules_provider\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 428\u001B[0m \u001B[43m \u001B[49m\u001B[43mtopology_graph\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43msubgraph\u001B[49m\u001B[43m,\u001B[49m\n\u001B[1;32m 429\u001B[0m \u001B[43m \u001B[49m\u001B[43m)\u001B[49m,\n\u001B[1;32m 430\u001B[0m \u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mgraph\u001B[39m\u001B[38;5;124m\"\u001B[39m: subgraph,\n\u001B[1;32m 431\u001B[0m }\n\u001B[1;32m 432\u001B[0m typemap\u001B[38;5;241m.\u001B[39mupdate(reference[molecule][\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mtypemap\u001B[39m\u001B[38;5;124m\"\u001B[39m])\n\u001B[1;32m 433\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/foyer_utils.py:123\u001B[0m, in \u001B[0;36mtypemap_dict\u001B[0;34m(topology_graph, atomtyping_rules_provider, max_iter)\u001B[0m\n\u001B[1;32m 121\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mtypemap_dict\u001B[39m(topology_graph, atomtyping_rules_provider, max_iter\u001B[38;5;241m=\u001B[39m\u001B[38;5;241m10\u001B[39m):\n\u001B[1;32m 122\u001B[0m \u001B[38;5;250m \u001B[39m\u001B[38;5;124;03m\"\"\"Return a dictionary of typemap, by finding atomtypes in foyer.\"\"\"\u001B[39;00m\n\u001B[0;32m--> 123\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[43mfind_atomtypes\u001B[49m\u001B[43m(\u001B[49m\u001B[43mtopology_graph\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43matomtyping_rules_provider\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mmax_iter\u001B[49m\u001B[43m)\u001B[49m\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/atomtyper.py:148\u001B[0m, in \u001B[0;36mfind_atomtypes\u001B[0;34m(structure, forcefield, max_iter)\u001B[0m\n\u001B[1;32m 145\u001B[0m subrules[key] \u001B[38;5;241m=\u001B[39m val\n\u001B[1;32m 146\u001B[0m rules \u001B[38;5;241m=\u001B[39m subrules\n\u001B[0;32m--> 148\u001B[0m \u001B[43m_iterate_rules\u001B[49m\u001B[43m(\u001B[49m\u001B[43mrules\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mtopology_graph\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mtypemap\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mmax_iter\u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43mmax_iter\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 149\u001B[0m _resolve_atomtypes(topology_graph, typemap)\n\u001B[1;32m 151\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m typemap\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/atomtyper.py:195\u001B[0m, in \u001B[0;36m_iterate_rules\u001B[0;34m(rules, topology_graph, typemap, max_iter)\u001B[0m\n\u001B[1;32m 193\u001B[0m found_something \u001B[38;5;241m=\u001B[39m \u001B[38;5;28;01mFalse\u001B[39;00m\n\u001B[1;32m 194\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m rule \u001B[38;5;129;01min\u001B[39;00m rules\u001B[38;5;241m.\u001B[39mvalues():\n\u001B[0;32m--> 195\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;28;43;01mfor\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43mmatch_index\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;129;43;01min\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43mrule\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mfind_matches\u001B[49m\u001B[43m(\u001B[49m\u001B[43mtopology_graph\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mtypemap\u001B[49m\u001B[43m)\u001B[49m\u001B[43m:\u001B[49m\n\u001B[1;32m 196\u001B[0m \u001B[43m \u001B[49m\u001B[43matom\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43m \u001B[49m\u001B[43mtypemap\u001B[49m\u001B[43m[\u001B[49m\u001B[43mmatch_index\u001B[49m\u001B[43m]\u001B[49m\n\u001B[1;32m 197\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# This conditional is not strictly necessary, but it prevents\u001B[39;49;00m\n\u001B[1;32m 198\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# redundant set addition on later iterations\u001B[39;49;00m\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/smarts_graph.py:239\u001B[0m, in \u001B[0;36mSMARTSGraph.find_matches\u001B[0;34m(self, topology_graph, typemap)\u001B[0m\n\u001B[1;32m 230\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39m_graph_matcher \u001B[38;5;241m=\u001B[39m SMARTSMatcher(\n\u001B[1;32m 231\u001B[0m topology_graph,\n\u001B[1;32m 232\u001B[0m \u001B[38;5;28mself\u001B[39m,\n\u001B[0;32m (...)\u001B[0m\n\u001B[1;32m 235\u001B[0m typemap\u001B[38;5;241m=\u001B[39mtypemap,\n\u001B[1;32m 236\u001B[0m )\n\u001B[1;32m 238\u001B[0m matched_atoms \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mset\u001B[39m()\n\u001B[0;32m--> 239\u001B[0m \u001B[43m\u001B[49m\u001B[38;5;28;43;01mfor\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43mmapping\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;129;43;01min\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43m_graph_matcher\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43msubgraph_isomorphisms_iter\u001B[49m\u001B[43m(\u001B[49m\u001B[43m)\u001B[49m\u001B[43m:\u001B[49m\n\u001B[1;32m 240\u001B[0m \u001B[43m \u001B[49m\u001B[43mmapping\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;241;43m=\u001B[39;49m\u001B[43m \u001B[49m\u001B[43m{\u001B[49m\u001B[43mnode_id\u001B[49m\u001B[43m:\u001B[49m\u001B[43m \u001B[49m\u001B[43matom_id\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;28;43;01mfor\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43matom_id\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mnode_id\u001B[49m\u001B[43m \u001B[49m\u001B[38;5;129;43;01min\u001B[39;49;00m\u001B[43m \u001B[49m\u001B[43mmapping\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mitems\u001B[49m\u001B[43m(\u001B[49m\u001B[43m)\u001B[49m\u001B[43m}\u001B[49m\n\u001B[1;32m 241\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# The first node in the smarts graph always corresponds to the atom\u001B[39;49;00m\n\u001B[1;32m 242\u001B[0m \u001B[43m \u001B[49m\u001B[38;5;66;43;03m# that we are trying to match.\u001B[39;49;00m\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:384\u001B[0m, in \u001B[0;36mGraphMatcher.subgraph_isomorphisms_iter\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 382\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mtest \u001B[38;5;241m=\u001B[39m \u001B[38;5;124m\"\u001B[39m\u001B[38;5;124msubgraph\u001B[39m\u001B[38;5;124m\"\u001B[39m\n\u001B[1;32m 383\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39minitialize()\n\u001B[0;32m--> 384\u001B[0m \u001B[38;5;28;01myield from\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mmatch()\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001B[0m, in \u001B[0;36mGraphMatcher.match\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 313\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msemantic_feasibility(G1_node, G2_node):\n\u001B[1;32m 314\u001B[0m \u001B[38;5;66;03m# Recursive call, adding the feasible state.\u001B[39;00m\n\u001B[1;32m 315\u001B[0m newstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate\u001B[38;5;241m.\u001B[39m\u001B[38;5;18m__class__\u001B[39m(\u001B[38;5;28mself\u001B[39m, G1_node, G2_node)\n\u001B[0;32m--> 316\u001B[0m \u001B[38;5;28;01myield from\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mmatch()\n\u001B[1;32m 318\u001B[0m \u001B[38;5;66;03m# restore data structures\u001B[39;00m\n\u001B[1;32m 319\u001B[0m newstate\u001B[38;5;241m.\u001B[39mrestore()\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001B[0m, in \u001B[0;36mGraphMatcher.match\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 313\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msemantic_feasibility(G1_node, G2_node):\n\u001B[1;32m 314\u001B[0m \u001B[38;5;66;03m# Recursive call, adding the feasible state.\u001B[39;00m\n\u001B[1;32m 315\u001B[0m newstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate\u001B[38;5;241m.\u001B[39m\u001B[38;5;18m__class__\u001B[39m(\u001B[38;5;28mself\u001B[39m, G1_node, G2_node)\n\u001B[0;32m--> 316\u001B[0m \u001B[38;5;28;01myield from\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mmatch()\n\u001B[1;32m 318\u001B[0m \u001B[38;5;66;03m# restore data structures\u001B[39;00m\n\u001B[1;32m 319\u001B[0m newstate\u001B[38;5;241m.\u001B[39mrestore()\n", - " \u001B[0;31m[... skipping similar frames: GraphMatcher.match at line 316 (1 times)]\u001B[0m\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001B[0m, in \u001B[0;36mGraphMatcher.match\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 313\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msemantic_feasibility(G1_node, G2_node):\n\u001B[1;32m 314\u001B[0m \u001B[38;5;66;03m# Recursive call, adding the feasible state.\u001B[39;00m\n\u001B[1;32m 315\u001B[0m newstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate\u001B[38;5;241m.\u001B[39m\u001B[38;5;18m__class__\u001B[39m(\u001B[38;5;28mself\u001B[39m, G1_node, G2_node)\n\u001B[0;32m--> 316\u001B[0m \u001B[38;5;28;01myield from\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mmatch()\n\u001B[1;32m 318\u001B[0m \u001B[38;5;66;03m# restore data structures\u001B[39;00m\n\u001B[1;32m 319\u001B[0m newstate\u001B[38;5;241m.\u001B[39mrestore()\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:312\u001B[0m, in \u001B[0;36mGraphMatcher.match\u001B[0;34m(self)\u001B[0m\n\u001B[1;32m 310\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[1;32m 311\u001B[0m \u001B[38;5;28;01mfor\u001B[39;00m G1_node, G2_node \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mcandidate_pairs_iter():\n\u001B[0;32m--> 312\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43msyntactic_feasibility\u001B[49m\u001B[43m(\u001B[49m\u001B[43mG1_node\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mG2_node\u001B[49m\u001B[43m)\u001B[49m:\n\u001B[1;32m 313\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msemantic_feasibility(G1_node, G2_node):\n\u001B[1;32m 314\u001B[0m \u001B[38;5;66;03m# Recursive call, adding the feasible state.\u001B[39;00m\n\u001B[1;32m 315\u001B[0m newstate \u001B[38;5;241m=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mstate\u001B[38;5;241m.\u001B[39m\u001B[38;5;18m__class__\u001B[39m(\u001B[38;5;28mself\u001B[39m, G1_node, G2_node)\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:437\u001B[0m, in \u001B[0;36mGraphMatcher.syntactic_feasibility\u001B[0;34m(self, G1_node, G2_node)\u001B[0m\n\u001B[1;32m 435\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28;01mFalse\u001B[39;00m\n\u001B[1;32m 436\u001B[0m \u001B[38;5;28;01melse\u001B[39;00m:\n\u001B[0;32m--> 437\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mG1\u001B[49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43mnumber_of_edges\u001B[49m\u001B[43m(\u001B[49m\u001B[43mG1_node\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mG1_node\u001B[49m\u001B[43m)\u001B[49m \u001B[38;5;241m!=\u001B[39m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mG2\u001B[38;5;241m.\u001B[39mnumber_of_edges(\n\u001B[1;32m 438\u001B[0m G2_node, G2_node\n\u001B[1;32m 439\u001B[0m ):\n\u001B[1;32m 440\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28;01mFalse\u001B[39;00m\n\u001B[1;32m 442\u001B[0m \u001B[38;5;66;03m# R_neighbor\u001B[39;00m\n\u001B[1;32m 443\u001B[0m \n\u001B[1;32m 444\u001B[0m \u001B[38;5;66;03m# For each neighbor n' of n in the partial mapping, the corresponding\u001B[39;00m\n\u001B[1;32m 445\u001B[0m \u001B[38;5;66;03m# node m' is a neighbor of m, and vice versa. Also, the number of\u001B[39;00m\n\u001B[1;32m 446\u001B[0m \u001B[38;5;66;03m# edges must be equal.\u001B[39;00m\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/graph.py:1960\u001B[0m, in \u001B[0;36mGraph.number_of_edges\u001B[0;34m(self, u, v)\u001B[0m\n\u001B[1;32m 1958\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m u \u001B[38;5;129;01mis\u001B[39;00m \u001B[38;5;28;01mNone\u001B[39;00m:\n\u001B[1;32m 1959\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28mint\u001B[39m(\u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39msize())\n\u001B[0;32m-> 1960\u001B[0m \u001B[38;5;28;01mif\u001B[39;00m v \u001B[38;5;129;01min\u001B[39;00m \u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43m_adj\u001B[49m\u001B[43m[\u001B[49m\u001B[43mu\u001B[49m\u001B[43m]\u001B[49m:\n\u001B[1;32m 1961\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;241m1\u001B[39m\n\u001B[1;32m 1962\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;241m0\u001B[39m\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/coreviews.py:319\u001B[0m, in \u001B[0;36mFilterAdjacency.__getitem__\u001B[0;34m(self, node)\u001B[0m\n\u001B[1;32m 316\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21mnew_node_ok\u001B[39m(nbr):\n\u001B[1;32m 317\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mNODE_OK(nbr) \u001B[38;5;129;01mand\u001B[39;00m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mEDGE_OK(node, nbr)\n\u001B[0;32m--> 319\u001B[0m \u001B[38;5;28;01mreturn\u001B[39;00m \u001B[43mFilterAtlas\u001B[49m\u001B[43m(\u001B[49m\u001B[38;5;28;43mself\u001B[39;49m\u001B[38;5;241;43m.\u001B[39;49m\u001B[43m_atlas\u001B[49m\u001B[43m[\u001B[49m\u001B[43mnode\u001B[49m\u001B[43m]\u001B[49m\u001B[43m,\u001B[49m\u001B[43m \u001B[49m\u001B[43mnew_node_ok\u001B[49m\u001B[43m)\u001B[49m\n\u001B[1;32m 320\u001B[0m \u001B[38;5;28;01mraise\u001B[39;00m \u001B[38;5;167;01mKeyError\u001B[39;00m(\u001B[38;5;124mf\u001B[39m\u001B[38;5;124m\"\u001B[39m\u001B[38;5;124mKey \u001B[39m\u001B[38;5;132;01m{\u001B[39;00mnode\u001B[38;5;132;01m}\u001B[39;00m\u001B[38;5;124m not found\u001B[39m\u001B[38;5;124m\"\u001B[39m)\n", - "File \u001B[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/coreviews.py:267\u001B[0m, in \u001B[0;36mFilterAtlas.__init__\u001B[0;34m(self, d, NODE_OK)\u001B[0m\n\u001B[1;32m 266\u001B[0m \u001B[38;5;28;01mclass\u001B[39;00m \u001B[38;5;21;01mFilterAtlas\u001B[39;00m(Mapping): \u001B[38;5;66;03m# nodedict, nbrdict, keydict\u001B[39;00m\n\u001B[0;32m--> 267\u001B[0m \u001B[38;5;28;01mdef\u001B[39;00m \u001B[38;5;21m__init__\u001B[39m(\u001B[38;5;28mself\u001B[39m, d, NODE_OK):\n\u001B[1;32m 268\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39m_atlas \u001B[38;5;241m=\u001B[39m d\n\u001B[1;32m 269\u001B[0m \u001B[38;5;28mself\u001B[39m\u001B[38;5;241m.\u001B[39mNODE_OK \u001B[38;5;241m=\u001B[39m NODE_OK\n", - "\u001B[0;31mKeyboardInterrupt\u001B[0m: " + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[5], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m graphene \u001b[38;5;241m=\u001b[39m Graphene(x_repeat\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m20\u001b[39m, y_repeat\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m20\u001b[39m, n_layers\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m1\u001b[39m)\n\u001b[0;32m----> 2\u001b[0m \u001b[43mgraphene\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mapply_forcefield\u001b[49m\u001b[43m(\u001b[49m\u001b[43mforce_field\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mOPLS_AA\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mremove_charges\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mauto_scale\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mr_cut\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m2.\u001b[39;49m\u001b[43m)\u001b[49m\n", + "File \u001b[0;32m~/Documents/code-base/flowerMD/flowermd/base/system.py:573\u001b[0m, in \u001b[0;36mSystem.apply_forcefield\u001b[0;34m(self, r_cut, force_field, auto_scale, scale_charges, remove_charges, remove_hydrogens, pppm_resolution, pppm_order, nlist_buffer)\u001b[0m\n\u001b[1;32m 569\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_gmso_forcefields_dict:\n\u001b[1;32m 570\u001b[0m \u001b[38;5;66;03m# assign names to all the gmso sites based on mol_type to\u001b[39;00m\n\u001b[1;32m 571\u001b[0m \u001b[38;5;66;03m# match the keys in self._gmso_forcefields_dict before applying ff\u001b[39;00m\n\u001b[1;32m 572\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_assign_site_mol_type_idx()\n\u001b[0;32m--> 573\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mgmso_system \u001b[38;5;241m=\u001b[39m \u001b[43mapply\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 574\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mgmso_system\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 575\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_gmso_forcefields_dict\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 576\u001b[0m \u001b[43m \u001b[49m\u001b[43mmatch_ff_by\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mgroup\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 577\u001b[0m \u001b[43m \u001b[49m\u001b[43midentify_connections\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 578\u001b[0m \u001b[43m \u001b[49m\u001b[43mspeedup_by_moltag\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 579\u001b[0m \u001b[43m \u001b[49m\u001b[43mspeedup_by_molgraph\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 580\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 582\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m remove_charges:\n\u001b[1;32m 583\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m site \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mgmso_system\u001b[38;5;241m.\u001b[39msites:\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/parameterize.py:91\u001b[0m, in \u001b[0;36mapply\u001b[0;34m(top, forcefields, match_ff_by, identify_connections, speedup_by_molgraph, speedup_by_moltag, ignore_params, remove_untyped, fast_copy)\u001b[0m\n\u001b[1;32m 76\u001b[0m config \u001b[38;5;241m=\u001b[39m TopologyParameterizationConfig\u001b[38;5;241m.\u001b[39mparse_obj(\n\u001b[1;32m 77\u001b[0m \u001b[38;5;28mdict\u001b[39m(\n\u001b[1;32m 78\u001b[0m match_ff_by\u001b[38;5;241m=\u001b[39mmatch_ff_by,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 85\u001b[0m )\n\u001b[1;32m 86\u001b[0m )\n\u001b[1;32m 87\u001b[0m parameterizer \u001b[38;5;241m=\u001b[39m TopologyParameterizer(\n\u001b[1;32m 88\u001b[0m topology\u001b[38;5;241m=\u001b[39mtop, forcefields\u001b[38;5;241m=\u001b[39mforcefields, config\u001b[38;5;241m=\u001b[39mconfig\n\u001b[1;32m 89\u001b[0m )\n\u001b[0;32m---> 91\u001b[0m \u001b[43mparameterizer\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mrun_parameterization\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 93\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m parameterizer\u001b[38;5;241m.\u001b[39mtopology\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/topology_parameterizer.py:335\u001b[0m, in \u001b[0;36mTopologyParameterizer.run_parameterization\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 330\u001b[0m warnings\u001b[38;5;241m.\u001b[39mwarn(\n\u001b[1;32m 331\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mGroup/molecule \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mlabel\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m will not be parameterized, as the forcefield to parameterize it \u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 332\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mis missing.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 333\u001b[0m ) \u001b[38;5;66;03m# FixMe: Will warning be enough?\u001b[39;00m\n\u001b[1;32m 334\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 335\u001b[0m typemap \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_get_atomtypes\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 336\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_ff\u001b[49m\u001b[43m(\u001b[49m\u001b[43mlabel\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 337\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mtopology\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 338\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mmatch_ff_by\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 339\u001b[0m \u001b[43m \u001b[49m\u001b[43mlabel\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 340\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mspeedup_by_moltag\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 341\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mspeedup_by_molgraph\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 342\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 343\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_parameterize(\n\u001b[1;32m 344\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtopology,\n\u001b[1;32m 345\u001b[0m typemap,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 348\u001b[0m speedup_by_moltag\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mconfig\u001b[38;5;241m.\u001b[39mspeedup_by_moltag, \u001b[38;5;66;03m# This will be removed from the future iterations\u001b[39;00m\n\u001b[1;32m 349\u001b[0m )\n\u001b[1;32m 350\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/topology_parameterizer.py:426\u001b[0m, in \u001b[0;36mTopologyParameterizer._get_atomtypes\u001b[0;34m(forcefield, topology, label_type, label, speedup_by_moltag, use_isomorphic_checks)\u001b[0m\n\u001b[1;32m 423\u001b[0m molecule \u001b[38;5;241m=\u001b[39m subgraph\u001b[38;5;241m.\u001b[39mnodes[nodes_idx[\u001b[38;5;241m0\u001b[39m]][\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124matom_data\u001b[39m\u001b[38;5;124m\"\u001b[39m]\u001b[38;5;241m.\u001b[39mmolecule\n\u001b[1;32m 424\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m molecule \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m reference:\n\u001b[1;32m 425\u001b[0m reference[molecule] \u001b[38;5;241m=\u001b[39m {\n\u001b[0;32m--> 426\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mtypemap\u001b[39m\u001b[38;5;124m\"\u001b[39m: \u001b[43mtypemap_dict\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 427\u001b[0m \u001b[43m \u001b[49m\u001b[43matomtyping_rules_provider\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43matom_typing_rules_provider\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 428\u001b[0m \u001b[43m \u001b[49m\u001b[43mtopology_graph\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43msubgraph\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 429\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m,\n\u001b[1;32m 430\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mgraph\u001b[39m\u001b[38;5;124m\"\u001b[39m: subgraph,\n\u001b[1;32m 431\u001b[0m }\n\u001b[1;32m 432\u001b[0m typemap\u001b[38;5;241m.\u001b[39mupdate(reference[molecule][\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mtypemap\u001b[39m\u001b[38;5;124m\"\u001b[39m])\n\u001b[1;32m 433\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/foyer_utils.py:123\u001b[0m, in \u001b[0;36mtypemap_dict\u001b[0;34m(topology_graph, atomtyping_rules_provider, max_iter)\u001b[0m\n\u001b[1;32m 121\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mtypemap_dict\u001b[39m(topology_graph, atomtyping_rules_provider, max_iter\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m10\u001b[39m):\n\u001b[1;32m 122\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"Return a dictionary of typemap, by finding atomtypes in foyer.\"\"\"\u001b[39;00m\n\u001b[0;32m--> 123\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mfind_atomtypes\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtopology_graph\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43matomtyping_rules_provider\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmax_iter\u001b[49m\u001b[43m)\u001b[49m\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/atomtyper.py:148\u001b[0m, in \u001b[0;36mfind_atomtypes\u001b[0;34m(structure, forcefield, max_iter)\u001b[0m\n\u001b[1;32m 145\u001b[0m subrules[key] \u001b[38;5;241m=\u001b[39m val\n\u001b[1;32m 146\u001b[0m rules \u001b[38;5;241m=\u001b[39m subrules\n\u001b[0;32m--> 148\u001b[0m \u001b[43m_iterate_rules\u001b[49m\u001b[43m(\u001b[49m\u001b[43mrules\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mtopology_graph\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mtypemap\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmax_iter\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mmax_iter\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 149\u001b[0m _resolve_atomtypes(topology_graph, typemap)\n\u001b[1;32m 151\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m typemap\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/atomtyper.py:195\u001b[0m, in \u001b[0;36m_iterate_rules\u001b[0;34m(rules, topology_graph, typemap, max_iter)\u001b[0m\n\u001b[1;32m 193\u001b[0m found_something \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mFalse\u001b[39;00m\n\u001b[1;32m 194\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m rule \u001b[38;5;129;01min\u001b[39;00m rules\u001b[38;5;241m.\u001b[39mvalues():\n\u001b[0;32m--> 195\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mmatch_index\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mrule\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfind_matches\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtopology_graph\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mtypemap\u001b[49m\u001b[43m)\u001b[49m\u001b[43m:\u001b[49m\n\u001b[1;32m 196\u001b[0m \u001b[43m \u001b[49m\u001b[43matom\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m \u001b[49m\u001b[43mtypemap\u001b[49m\u001b[43m[\u001b[49m\u001b[43mmatch_index\u001b[49m\u001b[43m]\u001b[49m\n\u001b[1;32m 197\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;66;43;03m# This conditional is not strictly necessary, but it prevents\u001b[39;49;00m\n\u001b[1;32m 198\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;66;43;03m# redundant set addition on later iterations\u001b[39;49;00m\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/smarts_graph.py:239\u001b[0m, in \u001b[0;36mSMARTSGraph.find_matches\u001b[0;34m(self, topology_graph, typemap)\u001b[0m\n\u001b[1;32m 230\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_graph_matcher \u001b[38;5;241m=\u001b[39m SMARTSMatcher(\n\u001b[1;32m 231\u001b[0m topology_graph,\n\u001b[1;32m 232\u001b[0m \u001b[38;5;28mself\u001b[39m,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 235\u001b[0m typemap\u001b[38;5;241m=\u001b[39mtypemap,\n\u001b[1;32m 236\u001b[0m )\n\u001b[1;32m 238\u001b[0m matched_atoms \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mset\u001b[39m()\n\u001b[0;32m--> 239\u001b[0m \u001b[43m\u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mmapping\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_graph_matcher\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msubgraph_isomorphisms_iter\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m:\u001b[49m\n\u001b[1;32m 240\u001b[0m \u001b[43m \u001b[49m\u001b[43mmapping\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m \u001b[49m\u001b[43m{\u001b[49m\u001b[43mnode_id\u001b[49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[43matom_id\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43matom_id\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnode_id\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mmapping\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mitems\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m}\u001b[49m\n\u001b[1;32m 241\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;66;43;03m# The first node in the smarts graph always corresponds to the atom\u001b[39;49;00m\n\u001b[1;32m 242\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;66;43;03m# that we are trying to match.\u001b[39;49;00m\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:384\u001b[0m, in \u001b[0;36mGraphMatcher.subgraph_isomorphisms_iter\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 382\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtest \u001b[38;5;241m=\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124msubgraph\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 383\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39minitialize()\n\u001b[0;32m--> 384\u001b[0m \u001b[38;5;28;01myield from\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmatch()\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001b[0m, in \u001b[0;36mGraphMatcher.match\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msemantic_feasibility(G1_node, G2_node):\n\u001b[1;32m 314\u001b[0m \u001b[38;5;66;03m# Recursive call, adding the feasible state.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m newstate \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mstate\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__class__\u001b[39m(\u001b[38;5;28mself\u001b[39m, G1_node, G2_node)\n\u001b[0;32m--> 316\u001b[0m \u001b[38;5;28;01myield from\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmatch()\n\u001b[1;32m 318\u001b[0m \u001b[38;5;66;03m# restore data structures\u001b[39;00m\n\u001b[1;32m 319\u001b[0m newstate\u001b[38;5;241m.\u001b[39mrestore()\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001b[0m, in \u001b[0;36mGraphMatcher.match\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msemantic_feasibility(G1_node, G2_node):\n\u001b[1;32m 314\u001b[0m \u001b[38;5;66;03m# Recursive call, adding the feasible state.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m newstate \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mstate\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__class__\u001b[39m(\u001b[38;5;28mself\u001b[39m, G1_node, G2_node)\n\u001b[0;32m--> 316\u001b[0m \u001b[38;5;28;01myield from\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmatch()\n\u001b[1;32m 318\u001b[0m \u001b[38;5;66;03m# restore data structures\u001b[39;00m\n\u001b[1;32m 319\u001b[0m newstate\u001b[38;5;241m.\u001b[39mrestore()\n", + " \u001b[0;31m[... skipping similar frames: GraphMatcher.match at line 316 (1 times)]\u001b[0m\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001b[0m, in \u001b[0;36mGraphMatcher.match\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msemantic_feasibility(G1_node, G2_node):\n\u001b[1;32m 314\u001b[0m \u001b[38;5;66;03m# Recursive call, adding the feasible state.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m newstate \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mstate\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__class__\u001b[39m(\u001b[38;5;28mself\u001b[39m, G1_node, G2_node)\n\u001b[0;32m--> 316\u001b[0m \u001b[38;5;28;01myield from\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmatch()\n\u001b[1;32m 318\u001b[0m \u001b[38;5;66;03m# restore data structures\u001b[39;00m\n\u001b[1;32m 319\u001b[0m newstate\u001b[38;5;241m.\u001b[39mrestore()\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:312\u001b[0m, in \u001b[0;36mGraphMatcher.match\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 310\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 311\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m G1_node, G2_node \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mcandidate_pairs_iter():\n\u001b[0;32m--> 312\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msyntactic_feasibility\u001b[49m\u001b[43m(\u001b[49m\u001b[43mG1_node\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mG2_node\u001b[49m\u001b[43m)\u001b[49m:\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msemantic_feasibility(G1_node, G2_node):\n\u001b[1;32m 314\u001b[0m \u001b[38;5;66;03m# Recursive call, adding the feasible state.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m newstate \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mstate\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__class__\u001b[39m(\u001b[38;5;28mself\u001b[39m, G1_node, G2_node)\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:437\u001b[0m, in \u001b[0;36mGraphMatcher.syntactic_feasibility\u001b[0;34m(self, G1_node, G2_node)\u001b[0m\n\u001b[1;32m 435\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mFalse\u001b[39;00m\n\u001b[1;32m 436\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 437\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mG1\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mnumber_of_edges\u001b[49m\u001b[43m(\u001b[49m\u001b[43mG1_node\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mG1_node\u001b[49m\u001b[43m)\u001b[49m \u001b[38;5;241m!=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mG2\u001b[38;5;241m.\u001b[39mnumber_of_edges(\n\u001b[1;32m 438\u001b[0m G2_node, G2_node\n\u001b[1;32m 439\u001b[0m ):\n\u001b[1;32m 440\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mFalse\u001b[39;00m\n\u001b[1;32m 442\u001b[0m \u001b[38;5;66;03m# R_neighbor\u001b[39;00m\n\u001b[1;32m 443\u001b[0m \n\u001b[1;32m 444\u001b[0m \u001b[38;5;66;03m# For each neighbor n' of n in the partial mapping, the corresponding\u001b[39;00m\n\u001b[1;32m 445\u001b[0m \u001b[38;5;66;03m# node m' is a neighbor of m, and vice versa. Also, the number of\u001b[39;00m\n\u001b[1;32m 446\u001b[0m \u001b[38;5;66;03m# edges must be equal.\u001b[39;00m\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/graph.py:1960\u001b[0m, in \u001b[0;36mGraph.number_of_edges\u001b[0;34m(self, u, v)\u001b[0m\n\u001b[1;32m 1958\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m u \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 1959\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mint\u001b[39m(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msize())\n\u001b[0;32m-> 1960\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m v \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_adj\u001b[49m\u001b[43m[\u001b[49m\u001b[43mu\u001b[49m\u001b[43m]\u001b[49m:\n\u001b[1;32m 1961\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;241m1\u001b[39m\n\u001b[1;32m 1962\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;241m0\u001b[39m\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/coreviews.py:319\u001b[0m, in \u001b[0;36mFilterAdjacency.__getitem__\u001b[0;34m(self, node)\u001b[0m\n\u001b[1;32m 316\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mnew_node_ok\u001b[39m(nbr):\n\u001b[1;32m 317\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mNODE_OK(nbr) \u001b[38;5;129;01mand\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mEDGE_OK(node, nbr)\n\u001b[0;32m--> 319\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mFilterAtlas\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_atlas\u001b[49m\u001b[43m[\u001b[49m\u001b[43mnode\u001b[49m\u001b[43m]\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnew_node_ok\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 320\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mKeyError\u001b[39;00m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mKey \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mnode\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m not found\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n", + "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/coreviews.py:267\u001b[0m, in \u001b[0;36mFilterAtlas.__init__\u001b[0;34m(self, d, NODE_OK)\u001b[0m\n\u001b[1;32m 266\u001b[0m \u001b[38;5;28;01mclass\u001b[39;00m \u001b[38;5;21;01mFilterAtlas\u001b[39;00m(Mapping): \u001b[38;5;66;03m# nodedict, nbrdict, keydict\u001b[39;00m\n\u001b[0;32m--> 267\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m__init__\u001b[39m(\u001b[38;5;28mself\u001b[39m, d, NODE_OK):\n\u001b[1;32m 268\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_atlas \u001b[38;5;241m=\u001b[39m d\n\u001b[1;32m 269\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mNODE_OK \u001b[38;5;241m=\u001b[39m NODE_OK\n", + "\u001b[0;31mKeyboardInterrupt\u001b[0m: " ] } ], "source": [ "from flowermd.library.surfaces import Graphene\n", "\n", - "graphene = Graphene(x_repeat=20, y_repeat=20, n_layers=1,\n", - " base_units=droplet_system.reference_values)\n", - "graphene.apply_forcefield(force_field=OPLS_AA(), remove_charges=True,\n", - " auto_scale=False, r_cut=2.5)" + "graphene = Graphene(\n", + " x_repeat=20,\n", + " y_repeat=20,\n", + " n_layers=2,\n", + " base_units=droplet_system.reference_values\n", + ")\n", + "graphene.apply_forcefield(\n", + " force_field=OPLS_AA(),\n", + " remove_charges=True,\n", + " auto_scale=False,\n", + " r_cut=2.5\n", + ")" ] }, { "cell_type": "markdown", + "id": "f96db611", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "## Step 3: Combine the droplet and surface systems\n", "\n", "The `InterfaceBuilder` class from the `flowermd.modules.surface_wetting` module combines the droplet and surface snapshots by placing the droplet particles on top of the surface. The particles are placed in a box with a height equal to the `box_height` parameter. The `gap` parameter determines the distance between the droplet and the surface.\n", "\n", "This class also combines the force fields of the droplet and surface systems, while also accounting for new LJ interactions between the droplet and surface particles.\n" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", @@ -293,12 +379,16 @@ }, { "cell_type": "markdown", + "id": "7a854a44", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "The new snapshot and force field can be accessed using the `hoomd_snapshot` and `hoomd_forcefield` attributes, respectively." - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", @@ -311,28 +401,56 @@ "wetting_forcefield = surface.hoomd_forcefield" ] }, + { + "cell_type": "code", + "execution_count": null, + "id": "1ca51b8c-574a-48ae-a8ae-97995320bdf3", + "metadata": {}, + "outputs": [], + "source": [ + "# save the `wetting_snapshot` to a gsd file\n", + "with gsd.hoomd.open(\"surface_wetting_init.gsd\", \"w\") as traj:\n", + " traj.append(surface.hoomd_snapshot)" + ] + }, { "cell_type": "markdown", + "id": "1a776c54", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "Let's visualize the new snapshot containing the droplet and surface particles:" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", "execution_count": null, + "id": "e1500802", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "outputs": [], "source": [ - "# add code for visualization of wetting_snapshot" - ], - "metadata": { - "collapsed": false - } + "sim_viewer = FresnelGSD(gsd_file=\"surface_wetting_init.gsd\", view_axis=(0, 1, 0), frame=-1)\n", + "sim_viewer.view()" + ] }, { "cell_type": "markdown", + "id": "d938d6b6", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "## Step 4: Run wetting simulation\n", "\n", @@ -340,14 +458,18 @@ "- `initial_state`: The snapshot containing the droplet and surface particles.\n", "- `forcefield`: The force field containing the droplet and surface force fields.\n", "- `fix_surface`: A boolean value that determines whether the surface particles are fixed during the simulation. If `True`, the surface particles are excluded from the integrator, meaning that they will not move during the simulation." - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", "execution_count": null, + "id": "f383a19b", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "outputs": [], "source": [ "from flowermd.modules.surface_wetting import WettingSimulation\n", @@ -355,64 +477,88 @@ "wetting_sim = WettingSimulation(\n", " initial_state=wetting_snapshot,\n", " forcefield=wetting_forcefield,\n", - " fix_surface=True)" - ], - "metadata": { - "collapsed": false - } + " fix_surface=True,\n", + " gsd_file_name=\"wetting_trajectory.gsd\",\n", + " log_file_name=\"wetting_sim_data.txt\"\n", + ")" + ] }, { "cell_type": "markdown", + "id": "1bad3c08", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "source": [ "Now we can start the wetting simulation by using the `run_NVT` method. The droplet slowly spreads on the surface, and eventually wets the surface." - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", "execution_count": null, + "id": "f52398e7", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "outputs": [], "source": [ - "wetting_sim.run_NVT(kT=2.0, n_steps=1e4, tau_kt=wetting_sim.dt*100)" - ], - "metadata": { - "collapsed": false - } + "wetting_sim.run_NVT(kT=2.0, n_steps=1e4, tau_kt=wetting_sim.dt*100)\n", + "wetting_sim.flush_writers()" + ] }, { "cell_type": "code", "execution_count": null, + "id": "adee0c87", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "outputs": [], "source": [ - "# add code for visualization of the snapshot" - ], - "metadata": { - "collapsed": false - } + "sim_viewer = FresnelGSD(gsd_file=\"wetting_trajectory.gsd\", view_axis=(0, 1, 0), frame=-1)\n", + "sim_viewer.view()" + ] }, { "cell_type": "code", "execution_count": null, + "id": "6509db1e", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "outputs": [], "source": [ - "wetting_sim.run_NVT(kT=2.0, n_steps=1e6, tau_kt=wetting_sim.dt*100)" - ], - "metadata": { - "collapsed": false - } + "wetting_sim.run_NVT(kT=2.0, n_steps=1e6, tau_kt=wetting_sim.dt*100)\n", + "wetting_sim.flush_writers()" + ] }, { "cell_type": "code", "execution_count": null, + "id": "1ce60d1f", + "metadata": { + "collapsed": false, + "jupyter": { + "outputs_hidden": false + } + }, "outputs": [], "source": [ - "# add code for visualization of the snapshot" - ], - "metadata": { - "collapsed": false - } + "sim_viewer = FresnelGSD(gsd_file=\"wetting_trajectory.gsd\", view_axis=(0, 1, 0), frame=-1)\n", + "sim_viewer.view()" + ] } ], "metadata": { @@ -431,7 +577,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.11.6" + "version": "3.9.18" } }, "nbformat": 4, From 0684e6cb79e70f250ec6c4359dc1c830b26f0a78 Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 28 Nov 2023 14:04:07 -0700 Subject: [PATCH 58/61] fix cells --- tutorials/5-flowerMD-surface-wetting.ipynb | 70 +++------------------- 1 file changed, 9 insertions(+), 61 deletions(-) diff --git a/tutorials/5-flowerMD-surface-wetting.ipynb b/tutorials/5-flowerMD-surface-wetting.ipynb index d1df2110..47ed2fb6 100644 --- a/tutorials/5-flowerMD-surface-wetting.ipynb +++ b/tutorials/5-flowerMD-surface-wetting.ipynb @@ -52,7 +52,7 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": null, "id": "a5c5578f", "metadata": { "collapsed": false, @@ -60,19 +60,7 @@ "outputs_hidden": false } }, - "outputs": [ - { - "ename": "ModuleNotFoundError", - "evalue": "No module named 'cmeutils.visualize'", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mModuleNotFoundError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[26], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mcmeutils\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mvisualize\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m FresnelGSD\n\u001b[1;32m 2\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mwarnings\u001b[39;00m\n\u001b[1;32m 4\u001b[0m warnings\u001b[38;5;241m.\u001b[39mfilterwarnings(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mignore\u001b[39m\u001b[38;5;124m'\u001b[39m)\n", - "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'cmeutils.visualize'" - ] - } - ], + "outputs": [], "source": [ "from cmeutils.visualize import FresnelGSD\n", "import warnings\n", @@ -94,22 +82,12 @@ }, { "cell_type": "code", - "execution_count": 24, + "execution_count": null, "id": "620ce655-2c44-43a8-9a7a-2cedc148ff99", "metadata": { "scrolled": true }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\n", - "KeyboardInterrupt\n", - "\n" - ] - } - ], + "outputs": [], "source": [ "%%time\n", "polyethylene = PolyEthylene(num_mols=70, lengths=25)\n", @@ -208,7 +186,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": null, "id": "c0b0f2c7", "metadata": { "collapsed": false, @@ -286,42 +264,12 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "id": "1a685c3d-ba9f-4db9-9aee-02e61526e2f0", "metadata": { "scrolled": true }, - "outputs": [ - { - "ename": "KeyboardInterrupt", - "evalue": "", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[5], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m graphene \u001b[38;5;241m=\u001b[39m Graphene(x_repeat\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m20\u001b[39m, y_repeat\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m20\u001b[39m, n_layers\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m1\u001b[39m)\n\u001b[0;32m----> 2\u001b[0m \u001b[43mgraphene\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mapply_forcefield\u001b[49m\u001b[43m(\u001b[49m\u001b[43mforce_field\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mOPLS_AA\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mremove_charges\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mauto_scale\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mr_cut\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m2.\u001b[39;49m\u001b[43m)\u001b[49m\n", - "File \u001b[0;32m~/Documents/code-base/flowerMD/flowermd/base/system.py:573\u001b[0m, in \u001b[0;36mSystem.apply_forcefield\u001b[0;34m(self, r_cut, force_field, auto_scale, scale_charges, remove_charges, remove_hydrogens, pppm_resolution, pppm_order, nlist_buffer)\u001b[0m\n\u001b[1;32m 569\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_gmso_forcefields_dict:\n\u001b[1;32m 570\u001b[0m \u001b[38;5;66;03m# assign names to all the gmso sites based on mol_type to\u001b[39;00m\n\u001b[1;32m 571\u001b[0m \u001b[38;5;66;03m# match the keys in self._gmso_forcefields_dict before applying ff\u001b[39;00m\n\u001b[1;32m 572\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_assign_site_mol_type_idx()\n\u001b[0;32m--> 573\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mgmso_system \u001b[38;5;241m=\u001b[39m \u001b[43mapply\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 574\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mgmso_system\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 575\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_gmso_forcefields_dict\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 576\u001b[0m \u001b[43m \u001b[49m\u001b[43mmatch_ff_by\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mgroup\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 577\u001b[0m \u001b[43m \u001b[49m\u001b[43midentify_connections\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 578\u001b[0m \u001b[43m \u001b[49m\u001b[43mspeedup_by_moltag\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 579\u001b[0m \u001b[43m \u001b[49m\u001b[43mspeedup_by_molgraph\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 580\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 582\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m remove_charges:\n\u001b[1;32m 583\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m site \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mgmso_system\u001b[38;5;241m.\u001b[39msites:\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/parameterize.py:91\u001b[0m, in \u001b[0;36mapply\u001b[0;34m(top, forcefields, match_ff_by, identify_connections, speedup_by_molgraph, speedup_by_moltag, ignore_params, remove_untyped, fast_copy)\u001b[0m\n\u001b[1;32m 76\u001b[0m config \u001b[38;5;241m=\u001b[39m TopologyParameterizationConfig\u001b[38;5;241m.\u001b[39mparse_obj(\n\u001b[1;32m 77\u001b[0m \u001b[38;5;28mdict\u001b[39m(\n\u001b[1;32m 78\u001b[0m match_ff_by\u001b[38;5;241m=\u001b[39mmatch_ff_by,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 85\u001b[0m )\n\u001b[1;32m 86\u001b[0m )\n\u001b[1;32m 87\u001b[0m parameterizer \u001b[38;5;241m=\u001b[39m TopologyParameterizer(\n\u001b[1;32m 88\u001b[0m topology\u001b[38;5;241m=\u001b[39mtop, forcefields\u001b[38;5;241m=\u001b[39mforcefields, config\u001b[38;5;241m=\u001b[39mconfig\n\u001b[1;32m 89\u001b[0m )\n\u001b[0;32m---> 91\u001b[0m \u001b[43mparameterizer\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mrun_parameterization\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 93\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m parameterizer\u001b[38;5;241m.\u001b[39mtopology\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/topology_parameterizer.py:335\u001b[0m, in \u001b[0;36mTopologyParameterizer.run_parameterization\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 330\u001b[0m warnings\u001b[38;5;241m.\u001b[39mwarn(\n\u001b[1;32m 331\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mGroup/molecule \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mlabel\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m will not be parameterized, as the forcefield to parameterize it \u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 332\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mis missing.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 333\u001b[0m ) \u001b[38;5;66;03m# FixMe: Will warning be enough?\u001b[39;00m\n\u001b[1;32m 334\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 335\u001b[0m typemap \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_get_atomtypes\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 336\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_ff\u001b[49m\u001b[43m(\u001b[49m\u001b[43mlabel\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 337\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mtopology\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 338\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mmatch_ff_by\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 339\u001b[0m \u001b[43m \u001b[49m\u001b[43mlabel\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 340\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mspeedup_by_moltag\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 341\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mspeedup_by_molgraph\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 342\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 343\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_parameterize(\n\u001b[1;32m 344\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtopology,\n\u001b[1;32m 345\u001b[0m typemap,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 348\u001b[0m speedup_by_moltag\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mconfig\u001b[38;5;241m.\u001b[39mspeedup_by_moltag, \u001b[38;5;66;03m# This will be removed from the future iterations\u001b[39;00m\n\u001b[1;32m 349\u001b[0m )\n\u001b[1;32m 350\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/topology_parameterizer.py:426\u001b[0m, in \u001b[0;36mTopologyParameterizer._get_atomtypes\u001b[0;34m(forcefield, topology, label_type, label, speedup_by_moltag, use_isomorphic_checks)\u001b[0m\n\u001b[1;32m 423\u001b[0m molecule \u001b[38;5;241m=\u001b[39m subgraph\u001b[38;5;241m.\u001b[39mnodes[nodes_idx[\u001b[38;5;241m0\u001b[39m]][\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124matom_data\u001b[39m\u001b[38;5;124m\"\u001b[39m]\u001b[38;5;241m.\u001b[39mmolecule\n\u001b[1;32m 424\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m molecule \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m reference:\n\u001b[1;32m 425\u001b[0m reference[molecule] \u001b[38;5;241m=\u001b[39m {\n\u001b[0;32m--> 426\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mtypemap\u001b[39m\u001b[38;5;124m\"\u001b[39m: \u001b[43mtypemap_dict\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 427\u001b[0m \u001b[43m \u001b[49m\u001b[43matomtyping_rules_provider\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43matom_typing_rules_provider\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 428\u001b[0m \u001b[43m \u001b[49m\u001b[43mtopology_graph\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43msubgraph\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 429\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m,\n\u001b[1;32m 430\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mgraph\u001b[39m\u001b[38;5;124m\"\u001b[39m: subgraph,\n\u001b[1;32m 431\u001b[0m }\n\u001b[1;32m 432\u001b[0m typemap\u001b[38;5;241m.\u001b[39mupdate(reference[molecule][\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mtypemap\u001b[39m\u001b[38;5;124m\"\u001b[39m])\n\u001b[1;32m 433\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/gmso/parameterization/foyer_utils.py:123\u001b[0m, in \u001b[0;36mtypemap_dict\u001b[0;34m(topology_graph, atomtyping_rules_provider, max_iter)\u001b[0m\n\u001b[1;32m 121\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mtypemap_dict\u001b[39m(topology_graph, atomtyping_rules_provider, max_iter\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m10\u001b[39m):\n\u001b[1;32m 122\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"Return a dictionary of typemap, by finding atomtypes in foyer.\"\"\"\u001b[39;00m\n\u001b[0;32m--> 123\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mfind_atomtypes\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtopology_graph\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43matomtyping_rules_provider\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmax_iter\u001b[49m\u001b[43m)\u001b[49m\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/atomtyper.py:148\u001b[0m, in \u001b[0;36mfind_atomtypes\u001b[0;34m(structure, forcefield, max_iter)\u001b[0m\n\u001b[1;32m 145\u001b[0m subrules[key] \u001b[38;5;241m=\u001b[39m val\n\u001b[1;32m 146\u001b[0m rules \u001b[38;5;241m=\u001b[39m subrules\n\u001b[0;32m--> 148\u001b[0m \u001b[43m_iterate_rules\u001b[49m\u001b[43m(\u001b[49m\u001b[43mrules\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mtopology_graph\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mtypemap\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmax_iter\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mmax_iter\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 149\u001b[0m _resolve_atomtypes(topology_graph, typemap)\n\u001b[1;32m 151\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m typemap\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/atomtyper.py:195\u001b[0m, in \u001b[0;36m_iterate_rules\u001b[0;34m(rules, topology_graph, typemap, max_iter)\u001b[0m\n\u001b[1;32m 193\u001b[0m found_something \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mFalse\u001b[39;00m\n\u001b[1;32m 194\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m rule \u001b[38;5;129;01min\u001b[39;00m rules\u001b[38;5;241m.\u001b[39mvalues():\n\u001b[0;32m--> 195\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mmatch_index\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mrule\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfind_matches\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtopology_graph\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mtypemap\u001b[49m\u001b[43m)\u001b[49m\u001b[43m:\u001b[49m\n\u001b[1;32m 196\u001b[0m \u001b[43m \u001b[49m\u001b[43matom\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m \u001b[49m\u001b[43mtypemap\u001b[49m\u001b[43m[\u001b[49m\u001b[43mmatch_index\u001b[49m\u001b[43m]\u001b[49m\n\u001b[1;32m 197\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;66;43;03m# This conditional is not strictly necessary, but it prevents\u001b[39;49;00m\n\u001b[1;32m 198\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;66;43;03m# redundant set addition on later iterations\u001b[39;49;00m\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/foyer/smarts_graph.py:239\u001b[0m, in \u001b[0;36mSMARTSGraph.find_matches\u001b[0;34m(self, topology_graph, typemap)\u001b[0m\n\u001b[1;32m 230\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_graph_matcher \u001b[38;5;241m=\u001b[39m SMARTSMatcher(\n\u001b[1;32m 231\u001b[0m topology_graph,\n\u001b[1;32m 232\u001b[0m \u001b[38;5;28mself\u001b[39m,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 235\u001b[0m typemap\u001b[38;5;241m=\u001b[39mtypemap,\n\u001b[1;32m 236\u001b[0m )\n\u001b[1;32m 238\u001b[0m matched_atoms \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mset\u001b[39m()\n\u001b[0;32m--> 239\u001b[0m \u001b[43m\u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mmapping\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_graph_matcher\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msubgraph_isomorphisms_iter\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m:\u001b[49m\n\u001b[1;32m 240\u001b[0m \u001b[43m \u001b[49m\u001b[43mmapping\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m \u001b[49m\u001b[43m{\u001b[49m\u001b[43mnode_id\u001b[49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[43matom_id\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43matom_id\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnode_id\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mmapping\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mitems\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m}\u001b[49m\n\u001b[1;32m 241\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;66;43;03m# The first node in the smarts graph always corresponds to the atom\u001b[39;49;00m\n\u001b[1;32m 242\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;66;43;03m# that we are trying to match.\u001b[39;49;00m\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:384\u001b[0m, in \u001b[0;36mGraphMatcher.subgraph_isomorphisms_iter\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 382\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtest \u001b[38;5;241m=\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124msubgraph\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 383\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39minitialize()\n\u001b[0;32m--> 384\u001b[0m \u001b[38;5;28;01myield from\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmatch()\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001b[0m, in \u001b[0;36mGraphMatcher.match\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msemantic_feasibility(G1_node, G2_node):\n\u001b[1;32m 314\u001b[0m \u001b[38;5;66;03m# Recursive call, adding the feasible state.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m newstate \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mstate\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__class__\u001b[39m(\u001b[38;5;28mself\u001b[39m, G1_node, G2_node)\n\u001b[0;32m--> 316\u001b[0m \u001b[38;5;28;01myield from\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmatch()\n\u001b[1;32m 318\u001b[0m \u001b[38;5;66;03m# restore data structures\u001b[39;00m\n\u001b[1;32m 319\u001b[0m newstate\u001b[38;5;241m.\u001b[39mrestore()\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001b[0m, in \u001b[0;36mGraphMatcher.match\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msemantic_feasibility(G1_node, G2_node):\n\u001b[1;32m 314\u001b[0m \u001b[38;5;66;03m# Recursive call, adding the feasible state.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m newstate \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mstate\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__class__\u001b[39m(\u001b[38;5;28mself\u001b[39m, G1_node, G2_node)\n\u001b[0;32m--> 316\u001b[0m \u001b[38;5;28;01myield from\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmatch()\n\u001b[1;32m 318\u001b[0m \u001b[38;5;66;03m# restore data structures\u001b[39;00m\n\u001b[1;32m 319\u001b[0m newstate\u001b[38;5;241m.\u001b[39mrestore()\n", - " \u001b[0;31m[... skipping similar frames: GraphMatcher.match at line 316 (1 times)]\u001b[0m\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:316\u001b[0m, in \u001b[0;36mGraphMatcher.match\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msemantic_feasibility(G1_node, G2_node):\n\u001b[1;32m 314\u001b[0m \u001b[38;5;66;03m# Recursive call, adding the feasible state.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m newstate \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mstate\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__class__\u001b[39m(\u001b[38;5;28mself\u001b[39m, G1_node, G2_node)\n\u001b[0;32m--> 316\u001b[0m \u001b[38;5;28;01myield from\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mmatch()\n\u001b[1;32m 318\u001b[0m \u001b[38;5;66;03m# restore data structures\u001b[39;00m\n\u001b[1;32m 319\u001b[0m newstate\u001b[38;5;241m.\u001b[39mrestore()\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:312\u001b[0m, in \u001b[0;36mGraphMatcher.match\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 310\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 311\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m G1_node, G2_node \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mcandidate_pairs_iter():\n\u001b[0;32m--> 312\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msyntactic_feasibility\u001b[49m\u001b[43m(\u001b[49m\u001b[43mG1_node\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mG2_node\u001b[49m\u001b[43m)\u001b[49m:\n\u001b[1;32m 313\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msemantic_feasibility(G1_node, G2_node):\n\u001b[1;32m 314\u001b[0m \u001b[38;5;66;03m# Recursive call, adding the feasible state.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m newstate \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mstate\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__class__\u001b[39m(\u001b[38;5;28mself\u001b[39m, G1_node, G2_node)\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/algorithms/isomorphism/isomorphvf2.py:437\u001b[0m, in \u001b[0;36mGraphMatcher.syntactic_feasibility\u001b[0;34m(self, G1_node, G2_node)\u001b[0m\n\u001b[1;32m 435\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mFalse\u001b[39;00m\n\u001b[1;32m 436\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 437\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mG1\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mnumber_of_edges\u001b[49m\u001b[43m(\u001b[49m\u001b[43mG1_node\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mG1_node\u001b[49m\u001b[43m)\u001b[49m \u001b[38;5;241m!=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mG2\u001b[38;5;241m.\u001b[39mnumber_of_edges(\n\u001b[1;32m 438\u001b[0m G2_node, G2_node\n\u001b[1;32m 439\u001b[0m ):\n\u001b[1;32m 440\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mFalse\u001b[39;00m\n\u001b[1;32m 442\u001b[0m \u001b[38;5;66;03m# R_neighbor\u001b[39;00m\n\u001b[1;32m 443\u001b[0m \n\u001b[1;32m 444\u001b[0m \u001b[38;5;66;03m# For each neighbor n' of n in the partial mapping, the corresponding\u001b[39;00m\n\u001b[1;32m 445\u001b[0m \u001b[38;5;66;03m# node m' is a neighbor of m, and vice versa. Also, the number of\u001b[39;00m\n\u001b[1;32m 446\u001b[0m \u001b[38;5;66;03m# edges must be equal.\u001b[39;00m\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/graph.py:1960\u001b[0m, in \u001b[0;36mGraph.number_of_edges\u001b[0;34m(self, u, v)\u001b[0m\n\u001b[1;32m 1958\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m u \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 1959\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mint\u001b[39m(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39msize())\n\u001b[0;32m-> 1960\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m v \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_adj\u001b[49m\u001b[43m[\u001b[49m\u001b[43mu\u001b[49m\u001b[43m]\u001b[49m:\n\u001b[1;32m 1961\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;241m1\u001b[39m\n\u001b[1;32m 1962\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;241m0\u001b[39m\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/coreviews.py:319\u001b[0m, in \u001b[0;36mFilterAdjacency.__getitem__\u001b[0;34m(self, node)\u001b[0m\n\u001b[1;32m 316\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mnew_node_ok\u001b[39m(nbr):\n\u001b[1;32m 317\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mNODE_OK(nbr) \u001b[38;5;129;01mand\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mEDGE_OK(node, nbr)\n\u001b[0;32m--> 319\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mFilterAtlas\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_atlas\u001b[49m\u001b[43m[\u001b[49m\u001b[43mnode\u001b[49m\u001b[43m]\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnew_node_ok\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 320\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mKeyError\u001b[39;00m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mKey \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mnode\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m not found\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n", - "File \u001b[0;32m~/anaconda3/envs/flowermd/lib/python3.11/site-packages/networkx/classes/coreviews.py:267\u001b[0m, in \u001b[0;36mFilterAtlas.__init__\u001b[0;34m(self, d, NODE_OK)\u001b[0m\n\u001b[1;32m 266\u001b[0m \u001b[38;5;28;01mclass\u001b[39;00m \u001b[38;5;21;01mFilterAtlas\u001b[39;00m(Mapping): \u001b[38;5;66;03m# nodedict, nbrdict, keydict\u001b[39;00m\n\u001b[0;32m--> 267\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m__init__\u001b[39m(\u001b[38;5;28mself\u001b[39m, d, NODE_OK):\n\u001b[1;32m 268\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_atlas \u001b[38;5;241m=\u001b[39m d\n\u001b[1;32m 269\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mNODE_OK \u001b[38;5;241m=\u001b[39m NODE_OK\n", - "\u001b[0;31mKeyboardInterrupt\u001b[0m: " - ] - } - ], + "outputs": [], "source": [ "from flowermd.library.surfaces import Graphene\n", "\n", @@ -358,7 +306,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "id": "a37a21d6-4185-4ecf-b3c3-112a4436cdae", "metadata": {}, "outputs": [], @@ -392,7 +340,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "id": "94cda23f-9ad6-41c4-8251-311b209f9c41", "metadata": {}, "outputs": [], From 0c8d139dcca001a2ae0da143d9a86f8f7abc661a Mon Sep 17 00:00:00 2001 From: marjanalbouye Date: Tue, 28 Nov 2023 14:54:02 -0700 Subject: [PATCH 59/61] add more details to tutorial --- tutorials/5-flowerMD-surface-wetting.ipynb | 191 ++++++++++++++++----- 1 file changed, 152 insertions(+), 39 deletions(-) diff --git a/tutorials/5-flowerMD-surface-wetting.ipynb b/tutorials/5-flowerMD-surface-wetting.ipynb index 47ed2fb6..00520058 100644 --- a/tutorials/5-flowerMD-surface-wetting.ipynb +++ b/tutorials/5-flowerMD-surface-wetting.ipynb @@ -52,7 +52,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 6, "id": "a5c5578f", "metadata": { "collapsed": false, @@ -70,7 +70,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 7, "id": "03fb3c31-28c5-4520-a85e-b9828f20c2e4", "metadata": {}, "outputs": [], @@ -89,7 +89,6 @@ }, "outputs": [], "source": [ - "%%time\n", "polyethylene = PolyEthylene(num_mols=70, lengths=25)\n", "droplet_system = Pack(molecules=polyethylene, density=1.0)\n", "droplet_system.apply_forcefield(\n", @@ -137,7 +136,6 @@ "metadata": {}, "outputs": [], "source": [ - "%%time\n", "droplet_sim.run_droplet(\n", " tau_kt=droplet_sim.dt * 100,\n", " shrink_kT=5.0,\n", @@ -181,12 +179,12 @@ "id": "e1400370-a30a-4d33-a625-bf000a499846", "metadata": {}, "source": [ - "For demonstration purposes and to save time, we will use the pre-run droplet simulation snapshot and forcefield for the above system, saved in the `data` directory." + "For demonstration purposes and to save time, we will use the pre-run droplet simulation snapshot for the above system, saved in the `data` directory." ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 8, "id": "c0b0f2c7", "metadata": { "collapsed": false, @@ -199,9 +197,7 @@ "import gsd.hoomd\n", "import pickle\n", "\n", - "droplet_snapshot = gsd.hoomd.open('data/polyethylene_droplet.gsd')[0]\n", - "with open(\"data/polyethylene_forcefield.pickle\", \"rb\") as f:\n", - " droplet_ff = pickle.load(f)\n" + "droplet_snapshot = gsd.hoomd.open('data/polyethylene_droplet.gsd')[0]" ] }, { @@ -219,7 +215,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 9, "id": "9893f59d", "metadata": { "collapsed": false, @@ -227,12 +223,69 @@ "outputs_hidden": false } }, - "outputs": [], + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "sim_viewer = FresnelGSD(gsd_file=\"data/polyethylene_droplet.gsd\", view_axis=(0, 1, 0), frame=-1)\n", "sim_viewer.view()" ] }, + { + "cell_type": "markdown", + "id": "7e75e340-2c45-401e-bd0a-70f907f90975", + "metadata": {}, + "source": [ + "Since we will need the forcefield and reference values of the droplet system later, we will create a new droplet system with a smaller number of molecules and save the forcefield and reference values." + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "66b810dd-1bde-43e6-8aad-5ef3f72049c8", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "No charged group detected, skipping electrostatics.\n" + ] + } + ], + "source": [ + "polyethylene_small = PolyEthylene(num_mols=10, lengths=5)\n", + "droplet_system_small = Pack(molecules=polyethylene_small, density=1.0)\n", + "droplet_system_small.apply_forcefield(\n", + " force_field=OPLS_AA(), \n", + " remove_charges=True, \n", + " remove_hydrogens=True, \n", + " auto_scale=True,\n", + " r_cut=2.5\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "bb089f98-a502-44e3-a656-be25a844816e", + "metadata": {}, + "outputs": [], + "source": [ + "droplet_ff = droplet_system_small.hoomd_forcefield\n", + "droplet_ref_values = droplet_system_small.reference_values" + ] + }, { "cell_type": "markdown", "id": "29c97387", @@ -264,20 +317,31 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 12, "id": "1a685c3d-ba9f-4db9-9aee-02e61526e2f0", "metadata": { "scrolled": true }, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "No charged group detected, skipping electrostatics.\n", + "CPU times: user 4min 53s, sys: 56.1 s, total: 5min 49s\n", + "Wall time: 4min 37s\n" + ] + } + ], "source": [ + "%%time\n", "from flowermd.library.surfaces import Graphene\n", "\n", "graphene = Graphene(\n", - " x_repeat=20,\n", - " y_repeat=20,\n", + " x_repeat=30,\n", + " y_repeat=30,\n", " n_layers=2,\n", - " base_units=droplet_system.reference_values\n", + " base_units=droplet_ref_values\n", ")\n", "graphene.apply_forcefield(\n", " force_field=OPLS_AA(),\n", @@ -306,7 +370,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 13, "id": "a37a21d6-4185-4ecf-b3c3-112a4436cdae", "metadata": {}, "outputs": [], @@ -314,13 +378,13 @@ "from flowermd.modules.surface_wetting import InterfaceBuilder\n", "import unyt as u\n", "\n", - "surface = InterfaceBuilder(\n", + "interface = InterfaceBuilder(\n", " surface_snapshot=graphene.hoomd_snapshot,\n", " surface_ff=graphene.hoomd_forcefield,\n", " drop_snapshot=droplet_snapshot,\n", - " drop_ff=droplet_system.hoomd_forcefield,\n", - " drop_ref_values=droplet_system.reference_values,\n", - " box_height=15 * u.nm,\n", + " drop_ff=droplet_ff,\n", + " drop_ref_values=droplet_ref_values,\n", + " box_height=12 * u.nm,\n", " gap=0.4 * u.nm\n", ")" ] @@ -340,25 +404,25 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 14, "id": "94cda23f-9ad6-41c4-8251-311b209f9c41", "metadata": {}, "outputs": [], "source": [ - "wetting_snapshot = surface.hoomd_snapshot\n", - "wetting_forcefield = surface.hoomd_forcefield" + "wetting_snapshot = interface.hoomd_snapshot\n", + "wetting_forcefield = interface.hoomd_forces" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 15, "id": "1ca51b8c-574a-48ae-a8ae-97995320bdf3", "metadata": {}, "outputs": [], "source": [ "# save the `wetting_snapshot` to a gsd file\n", "with gsd.hoomd.open(\"surface_wetting_init.gsd\", \"w\") as traj:\n", - " traj.append(surface.hoomd_snapshot)" + " traj.append(wetting_snapshot)" ] }, { @@ -371,12 +435,12 @@ } }, "source": [ - "Let's visualize the new snapshot containing the droplet and surface particles:" + "Let's visualize the new snapshot containing the droplet and surface particles." ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 16, "id": "e1500802", "metadata": { "collapsed": false, @@ -384,9 +448,21 @@ "outputs_hidden": false } }, - "outputs": [], + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "" + ] + }, + "execution_count": 16, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ - "sim_viewer = FresnelGSD(gsd_file=\"surface_wetting_init.gsd\", view_axis=(0, 1, 0), frame=-1)\n", + "sim_viewer = FresnelGSD(gsd_file=\"surface_wetting_init.gsd\", view_axis=(0, 1.5, 0), frame=-1)\n", "sim_viewer.view()" ] }, @@ -410,7 +486,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 17, "id": "f383a19b", "metadata": { "collapsed": false, @@ -418,7 +494,15 @@ "outputs_hidden": false } }, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Initializing simulation state from a gsd.hoomd.Frame.\n" + ] + } + ], "source": [ "from flowermd.modules.surface_wetting import WettingSimulation\n", "\n", @@ -456,13 +540,22 @@ }, "outputs": [], "source": [ - "wetting_sim.run_NVT(kT=2.0, n_steps=1e4, tau_kt=wetting_sim.dt*100)\n", + "wetting_sim.run_NVT(kT=3.0, n_steps=5e4, tau_kt=wetting_sim.dt*100)" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "id": "5880ecf0-8e5d-4bda-a568-8d08c0040e80", + "metadata": {}, + "outputs": [], + "source": [ "wetting_sim.flush_writers()" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 23, "id": "adee0c87", "metadata": { "collapsed": false, @@ -470,9 +563,21 @@ "outputs_hidden": false } }, - "outputs": [], + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "" + ] + }, + "execution_count": 23, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ - "sim_viewer = FresnelGSD(gsd_file=\"wetting_trajectory.gsd\", view_axis=(0, 1, 0), frame=-1)\n", + "sim_viewer = FresnelGSD(gsd_file=\"wetting_trajectory.gsd\", view_axis=(0, 1.5, 0), frame=-1)\n", "sim_viewer.view()" ] }, @@ -488,7 +593,7 @@ }, "outputs": [], "source": [ - "wetting_sim.run_NVT(kT=2.0, n_steps=1e6, tau_kt=wetting_sim.dt*100)\n", + "wetting_sim.run_NVT(kT=3.0, n_steps=5e4, tau_kt=wetting_sim.dt*100)\n", "wetting_sim.flush_writers()" ] }, @@ -504,9 +609,17 @@ }, "outputs": [], "source": [ - "sim_viewer = FresnelGSD(gsd_file=\"wetting_trajectory.gsd\", view_axis=(0, 1, 0), frame=-1)\n", + "sim_viewer = FresnelGSD(gsd_file=\"wetting_trajectory.gsd\", view_axis=(0, 1.5, 0), frame=-1)\n", "sim_viewer.view()" ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d96aaab1-9b27-4493-a73d-dd648205b1dd", + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -525,7 +638,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.9.18" + "version": "3.11.6" } }, "nbformat": 4, From 5ce8349cdba15308bc8b20e238a29045003c7eae Mon Sep 17 00:00:00 2001 From: chrisjonesbsu Date: Tue, 28 Nov 2023 15:20:56 -0700 Subject: [PATCH 60/61] add 2 sentences about the surface wetting module --- paper/paper.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index b78048d1..8ff89449 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -116,7 +116,8 @@ Additionally, `flowerMD` offers a library pre-defined subclasses of these base c including common polymers, forcefields, and bulk system initialization algorithms. # Recipes -The modular design of `flowerMD` enables version-controlled workflows to be created and shared. To illustrate this, we include a polymer welding recipe using the following subclasses:`flowerMD.modules.welding.SlabSimulation`, `flowerMD.modules.welding.Interface`, `flowerMD.modules.welding.WeldSimulation`, +The modular design of `flowerMD` enables version-controlled workflows to be created and shared. `flowerMD` currently includes two complete workflows: a polymer fusion welding recipe and a surface wetting recipe. +As an example, the polymer welding recipe uses the following subclasses:`flowerMD.modules.welding.SlabSimulation`, `flowerMD.modules.welding.Interface`, `flowerMD.modules.welding.WeldSimulation`, and `flowerMD.library.simulations.Tensile`. Applying these routines in sequence defines a polymer welding recipe: @@ -126,7 +127,7 @@ Applying these routines in sequence defines a polymer welding recipe: 3. `WeldSimulation` simulates thermal welding at this interface. 4. `Tensile` simulates a tensile test of the resultant weld to create a stress/strain curve. -In this example, four different kinds of molecular dynamics simulations are combined in sequence to enable the mechanical properties of a welded joint to be computed. By combining independent simulation steps and enabling any of them to be iterated over, a user can build more complex workflows. For example, we could specify a screening study by iterating over several weld temperatures, following each weld simulation with a sequence of tensile simulations to investigate how temperature and strain rate influence the debonding pressure of a polymer weld. +In this example, three different kinds of molecular dynamics simulations are combined in sequence to enable the mechanical properties of a welded joint to be computed. By combining independent simulation steps and enabling any of them to be iterated over, a user can build more complex workflows. For example, we could specify a screening study by iterating over several weld temperatures, following each weld simulation with a sequence of tensile simulations to investigate how temperature and strain rate influence the debonding pressure of a polymer weld. For an in-depth understanding of the surface wetting workflow, interested readers can refer to the `flowerMD` tutorials. Each of the steps in a recipe takes the molecular system and forcefield as arguments, enabling recipes that iterate over these concepts as well. For example, a user can create a recipe that generates welds of a set of polymer chemistries. Or, a user can create a recipe that measures the agreements in structural predictions for a set of forcefields. From c8105bc59887eb1c22ce60579edf08751eeca6b7 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 28 Nov 2023 22:21:09 +0000 Subject: [PATCH 61/61] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- paper/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index 8ff89449..fb7dba2d 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -116,7 +116,7 @@ Additionally, `flowerMD` offers a library pre-defined subclasses of these base c including common polymers, forcefields, and bulk system initialization algorithms. # Recipes -The modular design of `flowerMD` enables version-controlled workflows to be created and shared. `flowerMD` currently includes two complete workflows: a polymer fusion welding recipe and a surface wetting recipe. +The modular design of `flowerMD` enables version-controlled workflows to be created and shared. `flowerMD` currently includes two complete workflows: a polymer fusion welding recipe and a surface wetting recipe. As an example, the polymer welding recipe uses the following subclasses:`flowerMD.modules.welding.SlabSimulation`, `flowerMD.modules.welding.Interface`, `flowerMD.modules.welding.WeldSimulation`, and `flowerMD.library.simulations.Tensile`.