def initialize(self, pd):
self.pd = pd
# init ric itself
if hasattr(self.pd, 'ric') == False:
self.pd.ric = RedIntCoords()
self.get_ric()
self.write_ric()
self.pd.ric.setup(self.pd.get_masses())
self.setup()
return
def initialize(self, pd, ref):
self.pd = pd
self.ref = ref
self.get_ric()
# init ric itself
if hasattr(self.pd, 'ric') == False:
self.pd.ric = RedIntCoords()
self.write_ric()
self.pd.ric.setup(self.pd.get_masses())
self.setup()
self.get_weights(norm=True)
self.write_weight()
return
def initialize(self, pd, ref):
self.pd = pd
self.ref =ref
self.get_ric()
# init ric itself
if hasattr(self.pd, 'ric') == False:
self.pd.ric = RedIntCoords()
self.write_ric()
self.pd.ric.setup(self.pd.get_masses())
self.setup()
self.get_weights(norm = True)
self.write_weight()
# self.ixyz = copy.deepcopy(self.pd.get_xyz())
self.ixyz = copy.deepcopy(self.ref(info = 'coord', branch = 'hessians', tag = self.tag))
return