def reset(self): """ Reset data members to default values. """ self.myForceFields = list() self.energies = Energies() self.forces.fill(0)
def __init__(self): ##################################################################### # USER-ACCESSIBLE STRUCTURES self.myForceFields = list() #: Array of MDL force fields self.energies = Energies() #: Holds system energies # NOTE: self.forces is a numpy array which holds system forces. ##################################################################### ######################################################### # NOTE: USER SHOULD NOT TOUCH THIS! # THIS IS A WRAPPER FOR THE FORCE ARRAY # WHICH IS ACCESSIBLE THROUGH self.force self.__dict__['forcevec'] = Vector3DBlock.Vector3DBlock() #self.force = 0 #: Atomic force vector. ######################################################### self.accept = 0 self.reject = 0