This PR add a few quality of life (QOL) improvements to the restraints modules.
Introduced Enum class BiasPotentialType to differentiate a harmonic, upper half-harmonic, and lower half-harmonic potential. This makes it safer than using strings.
Introduced Enum class RestraintType to differentiate distance, angle and torsion restraints.
get_restraint_values - returns a None if target and force_constant is not defined for the particular phase.
get_bias_potential_type returns a None for the restraint is not defined.
Moved create_window_list from paprika.restraints.restraints.py to paprika.restraints.utils.py
Updated the module restraints_from_ascii to include units.
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1 year ago
This PR add a few quality of life (QOL) improvements to the
restraintsmodules.BiasPotentialTypeto differentiate a harmonic, upper half-harmonic, and lower half-harmonic potential. This makes it safer than using strings.RestraintTypeto differentiate distance, angle and torsion restraints.get_restraint_values- returns a None iftargetandforce_constantis not defined for the particular phase.get_bias_potential_typereturns a None for the restraint is not defined.create_window_listfrompaprika.restraints.restraints.pytopaprika.restraints.utils.pyrestraints_from_asciito include units.