pestifer.psfutil.psfangle module

Definition of the PSFAngle and PSFAngleList classes for handling angles in PSF topology files. These classes are used to represent angles formed by three atoms in a molecular structure, as defined in PSF files. The PSFAngle class represents a single angle, while the PSFAngleList class is a collection of such angles. 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.psfangle.PSFAngle(idx_list: list[int])

Bases: PSFTopoElement

A class representing an angle in a PSF topology file. An angle is defined by three atom serial numbers, which represent the atoms forming the angle.

class pestifer.psfutil.psfangle.PSFAngleList(input_data, **kwargs)

Bases: PSFTopoElementList

A class representing a list of PSFAngle objects. This class inherits from PSFTopoElementList and provides methods for managing a collection of angles in a PSF topology file. It can be initialized from a list of lines or from a PSFTopoElementList object.