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//! # PSEData
//!
//! PSEData is a struct for loading and serializing pymol PSE data.
//!
//! Currently, the parsers are working for small test cases of molecules and selections. Additional parser structs would be required for
//! other PSE data types which include the following:
//!
use crate::pymolparsing::parsing::{
PyObjectMolecule, PymolSessionObjectData, SceneView, SessionName, SessionSelectorList,
Settings, SettingsEnum,
};
use ferritin_molviewspec::molviewspec::nodes::{self as mvsnodes, ColorNamesT, State};
use pdbtbx::PDB;
use serde::{Deserialize, Serialize};
use serde_bytes;
use serde_pickle::de::{from_reader, DeOptions};
use std::collections::HashMap;
use std::fs;
use std::fs::File;
use std::io::Read;
use std::path::Path;
/// PSEData represents the structure of a PyMOL Session File (PSE).
///
/// We lean heavily on `serde_pickle` to deserialize the PSE binary
/// file into named structs, of which `PSEData` is the highest level object containing
/// most of the required methods for operating on PSE files.
///
/// This struct contains various components of a PyMOL session, including:
/// - Version information
/// - Color settings
/// - View settings
/// - Movie scenes
/// - Custom settings
/// - Cached data
/// - Session names and associated objects
///
/// To be implemented in time:
///
/// PyObject :
/// -[pyobject](https://github.com/schrodinger/pymol-open-source/blob/03d7a7fcf0bd95cd93d710a1268dbace2ed77765/layer1/PyMOLObject.cpp#L681)
///
/// Python Obects:
/// - Object
/// - Gadget
/// - Molecule ---> WIP.
/// - Dist
/// - Map
/// - Mesh
/// - Slice
/// - Surface
/// - CGO
/// - Alignment
/// - Group
/// - Volume
/// - Callback
/// - Curve
/// - Selection ---> WIP.
///
#[derive(Debug, Deserialize, Serialize)]
pub struct PSEData {
pub version: i32,
pub main: Vec<i64>,
pub colors: Vec<i32>,
pub color_ext: Vec<i32>,
pub unique_settings: Vec<i32>,
pub selector_secrets: Vec<i32>,
pub editor: Vec<i32>,
pub view: SceneView,
pub view_dict: HashMap<String, String>,
#[serde(with = "serde_bytes")]
pub wizard: Vec<u8>,
pub moviescenes: Vec<Vec<i32>>,
// High level state settings; we need to prpogate these.
pub settings: Vec<Settings>,
pub movie: (
i32,
i32,
Vec<f32>,
i32,
Option<bool>, // this will probably need to be modified
Option<bool>,
Option<bool>,
),
// not needed?
// session: HashMap<String, Value>,
pub cache: Vec<usize>,
// name is the trickiest bit
pub names: Vec<Option<SessionName>>,
}
impl PSEData {
/// Load pymole `.pse` binary file to struct.
pub fn load(file_path: &str) -> Result<Self, Box<dyn std::error::Error>> {
let mut file = File::open(file_path)?;
let mut buffer = Vec::new();
file.read_to_end(&mut buffer)?;
let options = DeOptions::new()
.replace_unresolved_globals()
.decode_strings();
let pse_data_vals: serde_pickle::Value = from_reader(&buffer[..], options).unwrap();
let pse_data: PSEData = serde_pickle::from_value(pse_data_vals).unwrap();
Ok(pse_data)
}
/// Serialize to JSON
pub fn to_json(&self, file_path: &str) -> Result<(), Box<dyn std::error::Error>> {
let json = serde_json::to_string_pretty(self)?;
fs::write(file_path, json)?;
Ok(())
}
// adds custom colors to auto colors to get the index of colors
pub fn get_full_colorlist() {
// https://github.com/schrodinger/pymol-open-source/blob/master/layer1/Color.cpp#L415
unimplemented!()
}
/// session is where all the action happens
pub fn get_session_names(&self) -> Vec<String> {
self.names
.iter()
.filter_map(|session_name| {
session_name
.as_ref()
.map(|session| session.name.to_string())
})
.collect()
}
/// Global Pymol Settings
pub fn get_setting(&self, setting: SettingsEnum) -> Option<Settings> {
self.settings.iter().find(|s| s.setting == setting).cloned()
}
// pub fn get_view(&self) -> &Vec<f32> {
// let view = self.view; // f32: 25
// }
pub fn get_molecule_data(&self) -> Vec<&PyObjectMolecule> {
self.names
.iter()
.filter_map(|session_name| session_name.as_ref())
.filter_map(|session| match &session.data {
PymolSessionObjectData::PyObjectMolecule(a) => Some(a),
_ => None,
})
.collect()
}
pub fn get_selection_data(&self) -> Vec<&SessionSelectorList> {
self.names
.iter()
.filter_map(|session_name| session_name.as_ref())
.filter_map(|session| match &session.data {
PymolSessionObjectData::SessionSelectorList(a) => Some(a),
_ => None,
})
.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()
}
}
/// Convert Pymol to pdbtbx::PDB
pub fn create_pdb(&self) -> PDB {
// todo: extend this to more than one molecule and/or to modify the global scene
let moldata = &self.get_molecule_data();
let first_mol = moldata[0];
first_mol.to_pdb()
}
/// Pymol --> PDBTBX --> PDB --> file
pub fn save_pdbs(&self, file_path: &str) -> std::io::Result<()> {
let path = Path::new(file_path);
let pdb_folder = path.join("pdb");
fs::create_dir_all(&pdb_folder)?;
let mut file_list = Vec::new();
for molecule in self.get_molecule_data().iter() {
let pdb = molecule.to_pdb();
let filename = format!("{}.pdb", molecule.get_name());
let file_path = pdb_folder.join(&filename);
let _ = pdbtbx::save_pdb(
&pdb,
file_path.to_str().expect("Invalid UTF-8 in file path"),
pdbtbx::StrictnessLevel::Strict,
);
file_list.push(filename);
}
let contents = file_list.join("\n");
fs::write(path.join("pdb_contents.txt"), contents)?;
Ok(())
}
/// Convert to MSVJ Formay.
/// see also: [mol-view-spec](https://github.com/molstar/mol-view-spec)
pub fn create_molviewspec(&self) -> State {
// write state for loading the PDB files
let mut state = State::new();
// 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 the components in the PDB then trying to match pymol exactly
// let focus = FocusInlineParams {};
// Add Molecule Data
for molecule in self.get_molecule_data() {
let molname = molecule.get_name();
let structure = state
.download(&format!("pdb/{}.pdb", molname))
.expect("Create a Download node with a URL")
.parse(mvsnodes::ParseParams {
format: mvsnodes::ParseFormatT::Pdb,
})
.expect("Parseable option")
.assembly_structure(mvsnodes::StructureParams {
structure_type: mvsnodes::StructureTypeT::Model,
..Default::default()
})
.expect("a set of Structure options");
// add base structure component then any selections that may be relevant
structure
.component(mvsnodes::ComponentSelector::default())
.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() {
if selector.id == molname {
println!("Found a selction for Model {}!!!!", molname);
let component = selector.to_component();
structure
.component(component)
.expect("defined a valid component")
.representation(mvsnodes::RepresentationTypeT::BallAndStick)
.expect("a representation")
// to do add colors and other settings....
.color(
mvsnodes::ColorT::Named(ColorNamesT::Magenta),
mvsnodes::ComponentSelector::default(),
)
.expect("a color");
}
}
}
state
}
/// Pymol --> MSVJ --? disk
pub fn to_disk(&self, file_path: &str) -> std::io::Result<()> {
let path = Path::new(file_path);
let msvj_file = path.join("state.mvsj");
let state = self.create_molviewspec();
let pretty_json = serde_json::to_string_pretty(&state)?;
self.save_pdbs(file_path)?;
fs::write(msvj_file, pretty_json)?;
Ok(())
}
/// this one will write a ready-to-go folder with pdbs, a msvj file, and the
/// html/css/js needed to load them
pub fn to_disk_full(&self, file_path: &str) -> std::io::Result<()> {
// Create the directory if it doesn't exist
fs::create_dir_all(file_path)?;
// Copy our standard files
let resources_dir = Path::new("resources");
let files_to_copy = ["index.html", "molstar.css", "molstar.js"];
for file_name in files_to_copy.iter() {
let src_path = resources_dir.join(file_name);
let dest_path = Path::new(file_path).join(file_name);
fs::copy(&src_path, &dest_path)?;
}
// copy our custom files
let _ = self.to_disk(file_path);
Ok(())
}
/// To loadable MSVJ URL
/// See also [msvj URL encoding](https://molstar.org/mol-view-spec-docs/mvs-molstar-extension/)
pub fn to_mvsj_url(&self) -> String {
let state = self.create_molviewspec();
state.to_url()
}
}