Struct PSEData

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>,
    pub wizard: Vec<u8>,
    pub moviescenes: Vec<Vec<i32>>,
    pub settings: Vec<Settings>,
    pub movie: (i32, i32, Vec<f32>, i32, Option<bool>, Option<bool>, Option<bool>),
    pub cache: Vec<usize>,
    pub names: Vec<Option<SessionName>>,
}

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

Python Obects:

• Object
• Gadget
• Molecule —> WIP.
• Dist
• Map
• Mesh
• Slice
• Surface
• CGO
• Alignment
• Group
• Volume
• Callback
• Curve
• Selection —> WIP.

Fields

version: i32

main: Vec<i64>

colors: Vec<i32>

color_ext: Vec<i32>

unique_settings: Vec<i32>

selector_secrets: Vec<i32>

editor: Vec<i32>

view: SceneView

view_dict: HashMap<String, String>

wizard: Vec<u8>

moviescenes: Vec<Vec<i32>>

settings: Vec<Settings>

movie: (i32, i32, Vec<f32>, i32, Option<bool>, Option<bool>, Option<bool>)

cache: Vec<usize>

names: Vec<Option<SessionName>>

Implementations

impl PSEData

pub fn load(file_path: &str) -> Result<Self, Box<dyn Error>>

Load pymole .pse binary file to struct.

pub fn to_json(&self, file_path: &str) -> Result<(), Box<dyn Error>>

Serialize to JSON

pub fn get_full_colorlist()

pub fn get_session_names(&self) -> Vec<String>

session is where all the action happens

pub fn get_setting(&self, setting: SettingsEnum) -> Option<Settings>

Global Pymol Settings

pub fn get_molecule_data(&self) -> Vec<&PyObjectMolecule>

pub fn get_selection_data(&self) -> Vec<&SessionSelectorList>

pub fn get_location_as_transform(&self) -> TransformParams

pub fn create_pdb(&self) -> PDB

Convert Pymol to pdbtbx::PDB

pub fn save_pdbs(&self, file_path: &str) -> Result<()>

Pymol –> PDBTBX –> PDB –> file

pub fn create_molviewspec(&self) -> State

Convert to MSVJ Formay. see also: mol-view-spec

pub fn to_disk(&self, file_path: &str) -> Result<()>

Pymol –> MSVJ –? disk

pub fn to_disk_full(&self, file_path: &str) -> Result<()>

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_mvsj_url(&self) -> String

To loadable MSVJ URL See also msvj URL encoding

Trait Implementations

impl Debug for PSEData

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for PSEData

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl From<&PSEData> for AtomCollection

fn from(pse_data: &PSEData) -> Self

Converts to this type from the input type.

impl Serialize for PSEData

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.