schrodinger.trajectory.pbc_manager module¶

class schrodinger.trajectory.pbc_manager.PBCMeasureMananger(frame)[source]¶

Bases: object

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

__init__(frame)[source]¶

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

calcDistance(pos1, pos2)[source]¶

calcAngle(pos1, pos2, pos3)[source]¶

calcDihedral(pos1, pos2, pos3, pos4)[source]¶

calcPlanarAngle(pos1, pos2, pos3, pos4, pos5, pos6, minangle=False)[source]¶