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
