def print_structures(self, static_structure, mobile_structure, pdb_file, single_pdb=False):
'''
Print all PDB decoys
'''
decoy_list = []
for decoy in self:
if singlePDB:
decoy_structure = decoy.get_structure(mobile_structure)
decoy_list.append((static_structure, decoy_structure))
else:
decoy.print_structure(static_structure, decoy_structure, pdb_file+'_'+str(decoy.get_num())+'.pdb')
if singlePDB:
PDB.write_pdb(decoy_list, pdb_file+'.pdb', multi_chain=True, multi_model=True)
def print_decoys(self, static, mobile, pdbFile, singlePDB=False):
'''
Print each decoy in a PDB format
@singlePDB = Prints each decoy as a model in a single PDB file
'''
staticDecoy = self.get_static_structure(static)
decoyList = []
for decoy in self.get_decoys():
mobileDecoy = self.get_mobile_structure(static, mobile, decoy)
if singlePDB:
DecoyList.append((staticDecoy, mobileDecoy))
else:
PDB.write_pdb((staticDecoy, mobileDecoy), pdbFile+'_'+str(decoy.get_id())+'.pdb' , multiChain=True, multiModel=False)
if singlePDB:
PDB.write_pdb(decoyList, pdbFile+'.pdb', multiChain=True, multiModel=True)
def print_structure(self, static_structure, mobile_structure, pdbFile):
decoy_structure = self.get_structure(mobile_structure)
PDB.write_pdb((static_structure, decoy_structure),
pdbFile + '.pdb',
multi_chain=True,
multi_model=False)