gosh_dimer/
options.rs

1// [[file:../dimer.note::c38894e0][c38894e0]]
2use super::*;
3
4/// Options for tuning DIMER algorithm from user side
5#[derive(Deserialize, Debug, Clone, Serialize)]
6#[serde(default)]
7pub struct UserOptions {
8    /// force component criteria for convergence test
9    pub fmax: f64,
10
11    /// dimer distance between image 0 and image 1
12    pub distance: f64,
13
14    /// Trial angle for the finite difference estimate of the rotational angle
15    /// in radians.
16    pub trial_rot_angle: f64,
17
18    /// Use a fixed angle for trial rotation step.
19    pub use_fixed_rot_angle: bool,
20
21    /// The minimum rotational angle for skipping trial rotation step.
22    pub min_rot_angle: f64,
23
24    /// Maximum number of rotation steps allowed in iteratons.
25    pub max_num_rot: usize,
26
27    /// Use extrapolated force on the new dimer endpoint R1 to reduce one
28    /// evulation per dimer rotation. Kastner2008JCP
29    pub use_extrapolated_force: bool,
30
31    /// Use Conjugate gradient algorithm to determine the rotation plane,
32    /// instead of simple steepest descent direction.
33    pub use_cg_rot: bool,
34}
35
36impl Default for UserOptions {
37    fn default() -> Self {
38        Self {
39            fmax: 0.1,
40            distance: 1E-3,
41            min_rot_angle: 5f64.to_radians(),
42            trial_rot_angle: PI / 4.0,
43            use_fixed_rot_angle: true,
44            max_num_rot: 5,
45            use_extrapolated_force: false,
46            use_cg_rot: true,
47        }
48    }
49}
50// c38894e0 ends here
gosh_dimer/options.rs

gosh_dimer/
options.rs
