def write_model(self, **keys):
mdl = self.get_mdl()
libs = self.get_libs()
args = self.get_topvars(
('sel1', 'fh', 'model_format', 'no_ter', 'write_all_atoms'),
**keys)
_modeller.mod_model_write(mdl, libs, *args)
def write(self, file, model_format='PDB', no_ter=False):
"""Write coordinates to a file"""
if isinstance(file, str):
file = modfile.File(file, 'w')
return _modeller.mod_model_write(self.modpt, self.env.libs.modpt, (),
file.file_pointer, model_format,
no_ter, True)
def write(self, file, model_format='PDB', no_ter=False, extra_data=""):
"""Write selection coordinates to a file"""
(inds, mdl) = self.__require_indices()
fh = modfile._get_filehandle(file, 'w')
return _modeller.mod_model_write(mdl.modpt, mdl.env.libs.modpt, inds,
fh.file_pointer, model_format, no_ter,
False, extra_data)
def write(self, file, model_format='PDB', no_ter=False):
"""Write selection coordinates to a file"""
(inds, mdl) = self.__require_indices()
if isinstance(file, str):
file = modfile.File(file, 'w')
return _modeller.mod_model_write(mdl.modpt, mdl.env.libs.modpt, inds,
file.file_pointer, model_format,
no_ter, False)
def write(self, file, model_format='PDB', no_ter=False, extra_data=''):
"""Write coordinates to a file"""
if 'BL' in file:
if not os.path.isdir(self.pdb_path):
os.makedirs(self.pdb_path)
pdbfile = self.pdb_path + file
fh = modfile._get_filehandle(pdbfile, 'w')
else:
fh = modfile._get_filehandle(file, 'w')
return _modeller.mod_model_write(self.modpt, self.env.libs.modpt, (),
fh.file_pointer, model_format, no_ter,
True, extra_data)
def write(self, file, model_format='PDB', no_ter=False, extra_data=''):
"""Write coordinates to a file"""
fh = modfile._get_filehandle(file, 'w')
return _modeller.mod_model_write(self.modpt, self.env.libs.modpt, (),
fh.file_pointer, model_format, no_ter,
True, extra_data)