lightdock/
constants.rs

1// Default random number generator seed
2pub const DEFAULT_SEED: u64 = 324_324;
3
4// Translation interpolation step
5pub const DEFAULT_TRANSLATION_STEP: f64 = 0.5;
6
7// Rotation interpolation step
8pub const DEFAULT_ROTATION_STEP: f64 = 0.5;
9
10// When a quaternion SLERP is considered linear and not spherical
11pub const LINEAR_THRESHOLD: f64 = 0.9995;
12
13// Atomic contact is below this value
14pub const INTERFACE_CUTOFF: f64 = 3.9;
15pub const INTERFACE_CUTOFF2: f64 = INTERFACE_CUTOFF * INTERFACE_CUTOFF;
16
17// Parsed PDB structures by lightdock start with this prefix
18pub const DEFAULT_LIGHTDOCK_PREFIX: &str = "lightdock_";
19
20// Membrane penalty for biasing the scoring
21pub const MEMBRANE_PENALTY_SCORE: f64 = 999.0;
22
23// ANM interpolation step
24pub const DEFAULT_NMODES_STEP: f64 = 0.5;
25
26// 1D NumPy arrays containing calculated ANM from ProDy
27pub const DEFAULT_REC_NM_FILE: &str = "rec_nm.npy";
28pub const DEFAULT_LIG_NM_FILE: &str = "lig_nm.npy";