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)