mod python¶
- module python¶
Structs and Unions
- struct PyAtomDatum¶
Python-visible atom data.
- symbol: String¶
- x: f64¶
- y: f64¶
- z: f64¶
- fixed: [bool; 3]¶
- atom_id: u64¶
- mass: Option<f64>¶
- vx: Option<f64>¶
- vy: Option<f64>¶
- vz: Option<f64>¶
- fx: Option<f64>¶
- fy: Option<f64>¶
- fz: Option<f64>¶
- energy: Option<f64>¶
Per-atom energy contribution; populated when the file declares an
"energies"section. None for ordinary frames where only the per-frame total energy (metadata['energy']) is meaningful.
Implementations
- impl PyAtomDatum¶
- impl PyAtomDatum¶
- struct PyConFrame¶
Python-visible simulation frame.
- cell: [f64; 3]¶
- angles: [f64; 3]¶
- prebox_header: [String; 2]¶
- postbox_header: [String; 2]¶
- spec_version: u32¶
Implementations
- impl PyConFrame¶
- impl PyConFrame¶