schrodinger.trajectory.pbc_manager module

class schrodinger.trajectory.pbc_manager.PBCMeasureMananger(frame)

Bases: object

A class to measure distance, angle, dihedral and planar angle under periodic boundary conditions.

__init__(frame)

Parameters

frame (_DesmondFrame instance) – The trajectory frame on which the measurement will be performed.

calcDistance(pos1, pos2)

calcAngle(pos1, pos2, pos3)

calcDihedral(pos1, pos2, pos3, pos4)

calcPlanarAngle(pos1, pos2, pos3, pos4, pos5, pos6, minangle=False)