From 3321fa108d7d521e55b96f8cc2463e2502ac0479 Mon Sep 17 00:00:00 2001 From: zachcp Date: Tue, 30 Jul 2024 22:12:54 -0400 Subject: [PATCH] Updates (#17) * add an image * fix residue names in PDB creatojn * some progress on Camera and Transform * add docs * add just file note in readme --- Readme.md | 3 ++ docs/examples/images/example_pse.png | Bin 0 -> 253427 bytes docs/index.qmd | 8 +++- justfile | 2 + src/molviewspec/nodes.rs | 59 +++++++++++++++------------ src/pymolparsing/parsing.rs | 44 ++++++++++++++++++-- src/pymolparsing/psedata.rs | 39 ++++++++++++++---- src/pymolparsing/representation.rs | 2 +- tests/test_pse_parsing.rs | 15 ++++++- 9 files changed, 132 insertions(+), 40 deletions(-) create mode 100644 docs/examples/images/example_pse.png diff --git a/Readme.md b/Readme.md index f67ddc7..42ed5e2 100644 --- a/Readme.md +++ b/Readme.md @@ -10,6 +10,9 @@ Binary serializaton from `.pse` to `X` using RUST. Where I want `X` to be [mol-v ## Testing ```sh +# build and show docs +just serve + cargo test # to get all the print statements that are sprinkled around. diff --git a/docs/examples/images/example_pse.png b/docs/examples/images/example_pse.png new file mode 100644 index 0000000000000000000000000000000000000000..99ad4ee7f20c5ac54770f4718a8495f9068bb059 GIT binary patch literal 253427 zcmdRVgv{izkLx;|Gw1BJ&+N6=TKB!z+7qd%u84<2j)R7VhNr9~r;Ud8a13>@VLe9O z(H9sxLqo$Ux0RLERF;*c(R6jPwzaoHLsN=OO~cgG*&`Y3@|%@?5Q6qVTgGX|csFE9 z=0r_bhKMHR#lr$aDNC0}`p*anHA&oG%XK%Q)sx6Q!;OA}e)o|BXTROxi-iyAi=N|7 zpObMhKJy7D^$D*DSZCYK1T`9OBe-owh1`avA0nSza0NfP9A`UqDJ0zSJU5dV}Cwb9ciwKS3HG}%-CIhX9k~&rv zZmU0f58p+5aarvao&O7qhYX4lr>X(IJ?8ri_tn-PiiOA^I8lG|rAdOn7H&-eN5W^-X9Vt7dWax(jg^`W@i5>;T* zH`^e@MfT9mTjhPr`ktN4^j~CxlZB}TNoJ9BOrYGQ!qCpmIV@%I%)z9&NfrF~Pdgle zmK)+W#bGecEgnXfL}6WCpvJ~g=hT9V>-A+!S9bbj(&4x&{!LL?DSu&#`NgB;H$Dbm@@-*EOO%f_hv zc(Fm}jcf8q=zI7tJ*c=pUMC(w@8mDmXHv=q&$K?V5I+O-%RMT1s};#YXa}gocpYgc 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zVM=Ev@q4z9G0B9HJZ|jsVOUI}>AbA$#tQzi1^#izjK)7CXma1DO^w-LD4am+G;N>B ztC(hyoW_692C6-{3o$PC-Z!sl@^1^faqF+7jf}} diff --git a/justfile b/justfile index dfc790c..e2a4cfd 100644 --- a/justfile +++ b/justfile @@ -17,6 +17,8 @@ docs: convert # quarto quarto render docs +serve: docs + quarto preview docs clean: cargo clean --doc diff --git a/src/molviewspec/nodes.rs b/src/molviewspec/nodes.rs index 0a269df..ae159a9 100644 --- a/src/molviewspec/nodes.rs +++ b/src/molviewspec/nodes.rs @@ -249,8 +249,17 @@ impl Node { pub fn tooltip_from_source() { unimplemented!() } - pub fn transform() { - unimplemented!() + pub fn transform(&mut self, params: TransformParams) -> Option<&mut Node> { + if self.kind == KindT::Structure { + let transform_node = + Node::new(KindT::Transform, Some(NodeParams::TransformParams(params))); + self.children + .get_or_insert_with(Vec::new) + .push(transform_node); + self.children.as_mut().unwrap().last_mut() + } else { + None + } } pub fn _is_rotation_matrix() { unimplemented!() @@ -843,36 +852,23 @@ pub struct TooltipFromSourceParams { #[derive(Serialize, Deserialize, Debug, Clone)] pub struct FocusInlineParams { #[serde(skip_serializing_if = "Option::is_none")] - pub direction: Option<(f32, f32, f32)>, + pub direction: Option<(f64, f64, f64)>, #[serde(skip_serializing_if = "Option::is_none")] - pub up: Option<(f32, f32, f32)>, + pub up: Option<(f64, f64, f64)>, } -#[derive(Serialize, Deserialize, Debug, Clone)] +#[derive(Serialize, Deserialize, Debug, Clone, Default)] pub struct TransformParams { #[serde(skip_serializing_if = "Option::is_none")] - pub rotation: Option>, + pub rotation: Option>, #[serde(skip_serializing_if = "Option::is_none")] - pub translation: Option<(f32, f32, f32)>, -} - -#[derive(Serialize, Deserialize, Debug, Clone, Default)] -pub struct CameraParams { - pub target: (f64, f64, f64), - pub position: (f64, f64, f64), - #[serde(skip_serializing_if = "Option::is_none")] - pub up: Option<(f64, f64, f64)>, -} - -#[derive(Serialize, Deserialize, Debug, Clone)] -pub struct CanvasParams { - pub background_color: ColorT, + pub translation: Option<(f64, f64, f64)>, } #[derive(Serialize, Deserialize, Debug, Clone)] pub struct SphereParams { - pub position: (f32, f32, f32), - pub radius: f32, + pub position: (f64, f64, f64), + pub radius: f64, pub color: ColorT, #[serde(skip_serializing_if = "Option::is_none")] pub label: Option, @@ -882,9 +878,9 @@ pub struct SphereParams { #[derive(Serialize, Deserialize, Debug, Clone)] pub struct LineParams { - pub position1: (f32, f32, f32), - pub position2: (f32, f32, f32), - pub radius: f32, + pub position1: (f64, f64, f64), + pub position2: (f64, f64, f64), + pub radius: f64, pub color: ColorT, #[serde(skip_serializing_if = "Option::is_none")] pub label: Option, @@ -892,6 +888,19 @@ pub struct LineParams { pub tooltip: Option, } +#[derive(Serialize, Deserialize, Debug, Clone, Default)] +pub struct CameraParams { + pub target: (f64, f64, f64), + pub position: (f64, f64, f64), + #[serde(skip_serializing_if = "Option::is_none")] + pub up: Option<(f64, f64, f64)>, +} + +#[derive(Serialize, Deserialize, Debug, Clone)] +pub struct CanvasParams { + pub background_color: ColorT, +} + #[derive(Debug, Serialize, Deserialize, Validate, Clone)] pub struct DownloadParams { pub url: String, diff --git a/src/pymolparsing/parsing.rs b/src/pymolparsing/parsing.rs index df78589..4404214 100644 --- a/src/pymolparsing/parsing.rs +++ b/src/pymolparsing/parsing.rs @@ -47,7 +47,7 @@ //! m_tmpids[m_iter.getAtm()] = m_id; use crate::molviewspec::nodes::{ComponentExpression, ComponentSelector}; use crate::pymolparsing::colors::{Color, COLOR_SET}; -use crate::pymolparsing::representation::{RepBitmask, RepType}; +use crate::pymolparsing::representation::RepBitmask; use itertools::Itertools; use pdbtbx::{self, Residue, PDB}; @@ -478,8 +478,10 @@ impl PyObjectMolecule { .collect(); let resv = residue_number as isize; - let res_name = atoms[0].name.clone(); + let res_name = atoms[0].resn.clone(); let mut residue = pdbtbx::Residue::new(resv, None, None).expect("Couldn't create residue"); + + println!("ResidueNames: {}", res_name); let mut conformer = pdbtbx::Conformer::new(res_name, None, None).expect("Couldn't create Conformer"); @@ -628,7 +630,6 @@ impl SceneView { orthoscopic_flag: view[24], } } - pub fn to_array(&self) -> [f64; 25] { let mut array = [0.0; 25]; for i in 0..4 { @@ -643,6 +644,43 @@ impl SceneView { array[24] = self.orthoscopic_flag; array } + pub fn get_location(&self) -> [f64; 9] { + [ + self.rotation_matrix[0][0], + self.rotation_matrix[0][1], + self.rotation_matrix[0][2], + self.rotation_matrix[1][0], + self.rotation_matrix[1][1], + self.rotation_matrix[1][2], + self.rotation_matrix[2][0], + self.rotation_matrix[2][1], + self.rotation_matrix[2][2], + ] + } + // pub fn get_translated_position(&self) -> [f64; 3] { + // // this is not right + // // use the 4x4 translation matrix and the position vector + // // to get a translated positions + // let mut translated = [0.0; 3]; + // for i in 0..3 { + // translated[i] = self.rotation_matrix[i][0] * self.position[0] + // + self.rotation_matrix[i][1] * self.position[1] + // + self.rotation_matrix[i][2] * self.position[2] + // + self.rotation_matrix[i][3]; + // } + // translated + // } + // pub fn get_translated_origin(&self) -> [f64; 3] { + // // this is not right + // let mut translated = [0.0; 3]; + // for i in 0..3 { + // translated[i] = self.rotation_matrix[i][0] * self.origin[0] + // + self.rotation_matrix[i][1] * self.origin[1] + // + self.rotation_matrix[i][2] * self.origin[2] + // + self.rotation_matrix[i][3]; + // } + // translated + // } } impl<'de> Deserialize<'de> for SceneView { fn deserialize(deserializer: D) -> Result diff --git a/src/pymolparsing/psedata.rs b/src/pymolparsing/psedata.rs index 54648d8..8940007 100644 --- a/src/pymolparsing/psedata.rs +++ b/src/pymolparsing/psedata.rs @@ -6,7 +6,7 @@ //! other PSE data types which include the folloing: //! -use crate::molviewspec::nodes::{self as mvsnodes, CameraParams, ColorNamesT, State}; +use crate::molviewspec::nodes::{self as mvsnodes, ColorNamesT, State}; use crate::pymolparsing::parsing::{ PyObjectMolecule, PymolSessionObjectData, SceneView, SessionName, SessionSelectorList, Settings, SettingsEnum, @@ -154,6 +154,14 @@ impl PSEData { .collect() } + pub fn get_location_as_transform(&self) -> mvsnodes::TransformParams { + let location = self.view.get_location(); + mvsnodes::TransformParams { + rotation: Some(location.to_vec()), + ..Default::default() + } + } + pub fn create_pdb(&self) -> PDB { // todo: extend this to more than one molecuelo and/or to modify the global scene let moldata = &self.get_molecule_data(); @@ -186,14 +194,23 @@ impl PSEData { // write state for loading the PDB files let mut state = State::new(); - // Add Global Data - let pos = self.view.position; - let camparam = CameraParams { - target: (0.0, 0.0, 0.0), // <--- Todo - position: (pos[0], pos[1], pos[2]), - ..Default::default() // <--- Todo - }; - state.camera(camparam); + // Add Global Camera Data + // let [o1, o2, o3] = self.view.origin; + // let [p1, p2, p3] = self.view.position; + // + // let [o1, o2, o3] = self.view.get_translated_origin(); + // let [p1, p2, p3] = self.view.get_translated_position(); + // + // let camparam = CameraParams { + // // https://molstar.org/mol-view-spec-docs/camera-settings/ + // target: (o1, o2, o3), // <--- Todo + // position: (p1, p2, p3), + // ..Default::default() // <--- Todo + // }; + // state.camera(camparam); + + // It will be easier to set the focus based on all of the components in the PDB then trying to match pymol exactly + // let focus = FocusInlineParams {}; // Add Molecule Data for molecule in self.get_molecule_data() { @@ -218,6 +235,10 @@ impl PSEData { .expect("defined a valid component") .representation(mvsnodes::RepresentationTypeT::Cartoon); + // this works great + let transform = self.get_location_as_transform(); + structure.transform(transform); + // selections return MVD ComponentExpression let selection_data = self.get_selection_data()[0]; for selector in selection_data.get_selectors() { diff --git a/src/pymolparsing/representation.rs b/src/pymolparsing/representation.rs index 06984a8..db14070 100644 --- a/src/pymolparsing/representation.rs +++ b/src/pymolparsing/representation.rs @@ -20,7 +20,7 @@ use bitflags::bitflags; use serde::{Deserialize, Serialize}; -// First, define an enum for all representation types +/// First, define an enum for all representation types #[derive(Debug, Clone, Copy, PartialEq, Eq)] pub enum RepType { Cyl, diff --git a/tests/test_pse_parsing.rs b/tests/test_pse_parsing.rs index 97dd773..cf18936 100644 --- a/tests/test_pse_parsing.rs +++ b/tests/test_pse_parsing.rs @@ -1,4 +1,4 @@ -use pseutils::pymolparsing::colors::{Color, COLOR_SET}; +use pseutils::pymolparsing::colors::Color; use pseutils::pymolparsing::parsing::{CustomValue, SettingsEnum}; use pseutils::pymolparsing::representation::RepBitmask; use pseutils::PSEData; @@ -46,8 +46,21 @@ fn test_pdb_00() { let chains = mols[0].get_chains(); let residues = mols[0].get_residues_by_chain(chains[0].clone()); let residue = mols[0].create_residue(chains[0].clone(), residues[0]); + assert!(residue.name() == Some("VAL")); + + // Original + // ATOM 1 N VAL A 1 50.873 32.978 2.387 1.00 27.72 A N + // ATOM 1 N VAL A1 50.873 32.978 2.387 0.00 27.72 N + + // Original + // MASTER 365 0 0 5 18 0 0 6 1519 1 0 15 + // MASTER 0 0 0 0 0 0 0 6 1519 1 0 0 + let chain = mols[0].create_chain(chains[0].clone()); + let view = &psedata.view; + println!("{:?}", view); + // Check symmetry code let (unit, sym) = mols[0].get_unit_cell_symmetry();