def __init__(self,lattice,coords,model=None,chain_list=None,chainID=None,):
self.lattice = lattice
self.coords = np.array(coords)
self.natoms = len(coords)
self.model=model
if chainID is not None:
self.num_chains = len(set(chainID))
self.chainID = chainID
elif chain_list is None:
self.num_chains=1
self.chainID = self.natoms * [0]
else:
self.chainID = []
self.num_chains = len(chain_list)
curr_chain = 0
for i in chain_list:
for j in range(0, i):
self.chainID.append(curr_chain)
curr_chain += 1
self.termini = termini.find(self.chainID)
self.contact_map = None
self.overlap_map = None
self.coordination_no = None
self.make_contact_map()
self.energy = None
def __init__(self, coords, chainID):
self.coords = coords
self.natoms = len(coords)
self.chainID = chainID
self.termini = termini.find(chainID)
