diff --git a/polymerist/mdtools/__init__.py b/polymerist/mdtools/__init__.py new file mode 100644 index 0000000..cb78104 --- /dev/null +++ b/polymerist/mdtools/__init__.py @@ -0,0 +1 @@ +'''Tools for interfacing with and setting up systems for various molecular dynamics packages''' \ No newline at end of file diff --git a/polymerist/lammpstools/__init__.py b/polymerist/mdtools/lammpstools/__init__.py similarity index 100% rename from polymerist/lammpstools/__init__.py rename to polymerist/mdtools/lammpstools/__init__.py diff --git a/polymerist/lammpstools/lammpseval.py b/polymerist/mdtools/lammpstools/lammpseval.py similarity index 100% rename from polymerist/lammpstools/lammpseval.py rename to polymerist/mdtools/lammpstools/lammpseval.py diff --git a/polymerist/lammpstools/unitstyles.py b/polymerist/mdtools/lammpstools/unitstyles.py similarity index 100% rename from polymerist/lammpstools/unitstyles.py rename to polymerist/mdtools/lammpstools/unitstyles.py diff --git a/polymerist/openfftools/__init__.py b/polymerist/mdtools/openfftools/__init__.py similarity index 100% rename from polymerist/openfftools/__init__.py rename to polymerist/mdtools/openfftools/__init__.py diff --git a/polymerist/openfftools/boxvectors.py b/polymerist/mdtools/openfftools/boxvectors.py similarity index 100% rename from polymerist/openfftools/boxvectors.py rename to polymerist/mdtools/openfftools/boxvectors.py diff --git a/polymerist/openfftools/omminter.py b/polymerist/mdtools/openfftools/omminter.py similarity index 100% rename from polymerist/openfftools/omminter.py rename to polymerist/mdtools/openfftools/omminter.py diff --git a/polymerist/openfftools/partialcharge/__init__.py b/polymerist/mdtools/openfftools/partialcharge/__init__.py similarity index 100% rename from polymerist/openfftools/partialcharge/__init__.py rename to polymerist/mdtools/openfftools/partialcharge/__init__.py diff --git a/polymerist/openfftools/partialcharge/chargemethods.py b/polymerist/mdtools/openfftools/partialcharge/chargemethods.py similarity index 100% rename from polymerist/openfftools/partialcharge/chargemethods.py rename to polymerist/mdtools/openfftools/partialcharge/chargemethods.py diff --git a/polymerist/openfftools/partialcharge/molchargers.py b/polymerist/mdtools/openfftools/partialcharge/molchargers.py similarity index 100% rename from polymerist/openfftools/partialcharge/molchargers.py rename to polymerist/mdtools/openfftools/partialcharge/molchargers.py diff --git a/polymerist/openfftools/partialcharge/rescharge/__init__.py b/polymerist/mdtools/openfftools/partialcharge/rescharge/__init__.py similarity index 100% rename from polymerist/openfftools/partialcharge/rescharge/__init__.py rename to polymerist/mdtools/openfftools/partialcharge/rescharge/__init__.py diff --git a/polymerist/openfftools/partialcharge/rescharge/calculation.py b/polymerist/mdtools/openfftools/partialcharge/rescharge/calculation.py similarity index 100% rename from polymerist/openfftools/partialcharge/rescharge/calculation.py rename to polymerist/mdtools/openfftools/partialcharge/rescharge/calculation.py diff --git a/polymerist/openfftools/partialcharge/rescharge/interface.py b/polymerist/mdtools/openfftools/partialcharge/rescharge/interface.py similarity index 100% rename from polymerist/openfftools/partialcharge/rescharge/interface.py rename to polymerist/mdtools/openfftools/partialcharge/rescharge/interface.py diff --git a/polymerist/openfftools/partialcharge/rescharge/rctypes.py b/polymerist/mdtools/openfftools/partialcharge/rescharge/rctypes.py similarity index 100% rename from polymerist/openfftools/partialcharge/rescharge/rctypes.py rename to polymerist/mdtools/openfftools/partialcharge/rescharge/rctypes.py diff --git a/polymerist/openfftools/partialcharge/rescharge/redistribution.py b/polymerist/mdtools/openfftools/partialcharge/rescharge/redistribution.py similarity index 100% rename from polymerist/openfftools/partialcharge/rescharge/redistribution.py rename to polymerist/mdtools/openfftools/partialcharge/rescharge/redistribution.py diff --git a/polymerist/openfftools/partition.py b/polymerist/mdtools/openfftools/partition.py similarity index 100% rename from polymerist/openfftools/partition.py rename to polymerist/mdtools/openfftools/partition.py diff --git a/polymerist/openfftools/solvation/__init__.py b/polymerist/mdtools/openfftools/solvation/__init__.py similarity index 100% rename from polymerist/openfftools/solvation/__init__.py rename to polymerist/mdtools/openfftools/solvation/__init__.py diff --git a/polymerist/openfftools/solvation/packing.py b/polymerist/mdtools/openfftools/solvation/packing.py similarity index 100% rename from polymerist/openfftools/solvation/packing.py rename to polymerist/mdtools/openfftools/solvation/packing.py diff --git a/polymerist/openfftools/solvation/physprops.py b/polymerist/mdtools/openfftools/solvation/physprops.py similarity index 100% rename from polymerist/openfftools/solvation/physprops.py rename to polymerist/mdtools/openfftools/solvation/physprops.py diff --git a/polymerist/openfftools/solvation/solvents/__init__.py b/polymerist/mdtools/openfftools/solvation/solvents/__init__.py similarity index 100% rename from polymerist/openfftools/solvation/solvents/__init__.py rename to polymerist/mdtools/openfftools/solvation/solvents/__init__.py diff --git a/polymerist/openfftools/solvation/solvents/water_TIP3P.sdf b/polymerist/mdtools/openfftools/solvation/solvents/water_TIP3P.sdf similarity index 100% rename from polymerist/openfftools/solvation/solvents/water_TIP3P.sdf rename to polymerist/mdtools/openfftools/solvation/solvents/water_TIP3P.sdf diff --git a/polymerist/openfftools/topology.py b/polymerist/mdtools/openfftools/topology.py similarity index 100% rename from polymerist/openfftools/topology.py rename to polymerist/mdtools/openfftools/topology.py diff --git a/polymerist/openmmtools/__init__.py b/polymerist/mdtools/openmmtools/__init__.py similarity index 100% rename from polymerist/openmmtools/__init__.py rename to polymerist/mdtools/openmmtools/__init__.py diff --git a/polymerist/openmmtools/description.py b/polymerist/mdtools/openmmtools/description.py similarity index 100% rename from polymerist/openmmtools/description.py rename to polymerist/mdtools/openmmtools/description.py diff --git a/polymerist/openmmtools/evaluation.py b/polymerist/mdtools/openmmtools/evaluation.py similarity index 100% rename from polymerist/openmmtools/evaluation.py rename to polymerist/mdtools/openmmtools/evaluation.py diff --git a/polymerist/openmmtools/execution.py b/polymerist/mdtools/openmmtools/execution.py similarity index 100% rename from polymerist/openmmtools/execution.py rename to polymerist/mdtools/openmmtools/execution.py diff --git a/polymerist/openmmtools/forcegroups.py b/polymerist/mdtools/openmmtools/forcegroups.py similarity index 100% rename from polymerist/openmmtools/forcegroups.py rename to polymerist/mdtools/openmmtools/forcegroups.py diff --git a/polymerist/openmmtools/parameters.py b/polymerist/mdtools/openmmtools/parameters.py similarity index 100% rename from polymerist/openmmtools/parameters.py rename to polymerist/mdtools/openmmtools/parameters.py diff --git a/polymerist/openmmtools/preparation.py b/polymerist/mdtools/openmmtools/preparation.py similarity index 100% rename from polymerist/openmmtools/preparation.py rename to polymerist/mdtools/openmmtools/preparation.py diff --git a/polymerist/openmmtools/reporters.py b/polymerist/mdtools/openmmtools/reporters.py similarity index 100% rename from polymerist/openmmtools/reporters.py rename to polymerist/mdtools/openmmtools/reporters.py diff --git a/polymerist/openmmtools/serialization.py b/polymerist/mdtools/openmmtools/serialization.py similarity index 100% rename from polymerist/openmmtools/serialization.py rename to polymerist/mdtools/openmmtools/serialization.py diff --git a/polymerist/openmmtools/thermo.py b/polymerist/mdtools/openmmtools/thermo.py similarity index 100% rename from polymerist/openmmtools/thermo.py rename to polymerist/mdtools/openmmtools/thermo.py diff --git a/polymerist/polymers/building.py b/polymerist/polymers/building.py index c491a39..b6ea390 100644 --- a/polymerist/polymers/building.py +++ b/polymerist/polymers/building.py @@ -21,7 +21,7 @@ from ..genutils.decorators.functional import allow_string_paths from ..rdutils.bonding.portlib import get_linker_ids from ..rdutils.bonding.substitution import saturate_ports, hydrogenate_rdmol_ports -from ..openmmtools.serialization import serialize_openmm_pdb +from ..mdtools.openmmtools.serialization import serialize_openmm_pdb # CONVERSION