psiresp.resp.RespOptions

pydantic model psiresp.resp.RespOptions

Fields

• convergence_tolerance (float)

• exclude_hydrogens (bool)

• max_iter (int)

• restrained_fit (bool)

• restraint_height_stage_1 (float)

• restraint_height_stage_2 (float)

• restraint_slope (float)

• stage_2 (bool)

field convergence_tolerance: float = 1e-06

threshold for convergence

field exclude_hydrogens: bool = True

if True, exclude hydrogens from restraint

field max_iter: int = 500

max number of iterations to solve constraint matrices

field restrained_fit: bool = True

Perform a restrained fit

field restraint_height_stage_1: float = 0.0005

scale factor of asymptote limits of hyperbola, in the stage 1 fit

field restraint_height_stage_2: float = 0.001

scale factor of asymptote limits of hyperbola, in the stage 2 fit

field restraint_slope: float = 0.1

Tightness of hyperbolic penalty at its minimum

field stage_2: bool = True

get_hash()