pestifer.psfutil.psfdihedral module

# Definition of the PSFDihedral and PSFDihedralList classes for handling dihedrals in PSF topology files. # These classes are used to represent dihedrals formed by four atoms in a molecular structure, as defined in PSF files. # The PSFDihedral class represents a single dihedral, while the PSFDihedralList class is a collection of such dihedrals. # These are descendants of the PSFTopoElement and PSFTopoElementList classes, respectively, # which provide a framework for representing and manipulating generic PSF topology elements.

class pestifer.psfutil.psfdihedral.PSFDihedral(idx_list: list[int])

Bases: PSFTopoElement

A class representing a dihedral in a PSF topology file.

class pestifer.psfutil.psfdihedral.PSFDihedralList(input_data, **kwargs)

Bases: PSFTopoElementList

A class representing a list of PSFDihedral objects. This class can be initialized from a list of lines or from a PSFTopoElementList object.