castep_model_core/model_type/
mod.rs

1use std::fmt::Debug;
2
3use crate::{CellModel, MsiModel};
4
5pub mod cell;
6pub mod msi;
7
8pub trait ModelInfo: Debug + Clone + Default {}
9
10#[derive(Clone, Debug, PartialEq)]
11pub struct Settings<T: ModelInfo> {
12    /// List of k-points. Each k-point has xyz and a weight factor.
13    kpoints_list: Vec<[f64; 4]>,
14    /// An array to specify the grid of k-point used in this model
15    kpoints_grid: [u8; 3],
16    /// Spacing of k-point.
17    kpoints_mp_spacing: Option<f64>,
18    /// Offset of the k-points from the origin.
19    kpoints_mp_offset: [f64; 3],
20    /// Option in `IONIC_CONSTRAINTS` in cell format
21    fix_all_cell: bool,
22    /// Option in `IONIC_CONSTRAINTS` in cell format
23    fix_com: bool,
24    /// Option in `cell` format
25    external_efield: [f64; 3],
26    /// The order is `Rxx`, `Rxy`, `Rxz`, `Ryy`, `Ryz`, `Rzz`
27    external_pressure: [f64; 6],
28    /// A parameter in `msi` format
29    cry_display: (u32, u32),
30    /// A parameter in `msi` format
31    periodic_type: u8,
32    /// A parameter in `msi` format
33    space_group: String,
34    /// A parameter in `msi` format
35    cry_tolerance: f64,
36    format_marker: T,
37}
38
39impl Settings<MsiModel> {
40    pub fn new_msi_settings(periodic_type: u8, space_group: &str, cry_tolerance: f64) -> Self {
41        Self {
42            periodic_type,
43            space_group: space_group.into(),
44            cry_tolerance,
45            ..Default::default()
46        }
47    }
48}
49
50impl<T: ModelInfo> Default for Settings<T> {
51    fn default() -> Self {
52        Self {
53            kpoints_list: vec![[0.0, 0.0, 0.0, 1.0]],
54            kpoints_grid: [1, 1, 1],
55            kpoints_mp_spacing: None,
56            kpoints_mp_offset: [0.0, 0.0, 0.0],
57            fix_all_cell: true,
58            fix_com: false,
59            external_efield: [0.0, 0.0, 0.0],
60            external_pressure: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
61            periodic_type: 100_u8,
62            space_group: "1 1".to_string(),
63            cry_tolerance: 0.05,
64            cry_display: (192, 256),
65            format_marker: T::default(),
66        }
67    }
68}
69
70/// Methods exposed to `CellModel` only
71impl Settings<CellModel> {
72    pub fn kpoints_list(&self) -> &[[f64; 4]] {
73        self.kpoints_list.as_ref()
74    }
75
76    pub fn kpoints_grid(&self) -> [u8; 3] {
77        self.kpoints_grid
78    }
79
80    pub fn kpoints_mp_spacing(&self) -> Option<f64> {
81        self.kpoints_mp_spacing
82    }
83
84    pub fn kpoints_mp_offset(&self) -> [f64; 3] {
85        self.kpoints_mp_offset
86    }
87
88    pub fn fix_all_cell(&self) -> bool {
89        self.fix_all_cell
90    }
91
92    pub fn fix_com(&self) -> bool {
93        self.fix_com
94    }
95
96    pub fn external_efield(&self) -> [f64; 3] {
97        self.external_efield
98    }
99
100    pub fn external_pressure(&self) -> [f64; 6] {
101        self.external_pressure
102    }
103}
104
105/// Methods exposed to `MsiModel` only
106impl Settings<MsiModel> {
107    pub fn periodic_type(&self) -> u8 {
108        self.periodic_type
109    }
110
111    pub fn space_group(&self) -> &str {
112        self.space_group.as_ref()
113    }
114
115    pub fn cry_tolerance(&self) -> f64 {
116        self.cry_tolerance
117    }
118}
119
120pub trait DefaultExport<T: ModelInfo> {
121    fn export(&self) -> String;
122}
123
124pub trait BandStructureExport<T: ModelInfo> {
125    fn export(&self) -> String;
126}
castep_model_core/model_type/mod.rs

castep_model_core/model_type/
mod.rs
