Module fix

Module for holding certain model components fixed during optimisation.

Functions

fix(element, fixed)
Fix or allow certain model components values to vary during optimisation.

Variables

__package__ = 'pipe_control'

Imports: RelaxError, RelaxNoSequenceError, RelaxNoTensorError, exists_mol_res_spin_data, spin_loop, check_pipe

Function Details

fix(element, fixed)

Fix or allow certain model components values to vary during optimisation.

Parameters:

• element (str.) - The model component to fix or unfix. If set to 'diff', then the diffusion parameters can be toggled. If set to 'all_spins', then all spins can be toggled. If set to 'all', then all model components are toggled.