def save(self, filename=None):
if filename == None:
if self._setting != None:
self.filename = self._setting.get(self.type()+'Input')
QEInput.save(self)
else:
QEInput.save(self, filename)
def save(self, filename=None):
if filename == None:
if self._setting != None:
self.filename = self._setting.get(self.type() + 'Input')
QEInput.save(self)
else:
QEInput.save(self, filename)
def test_qeinput_save(self):
fname = "temp.in"
input = QEInput(config=fixtures.textMain)
input.save(fname)
self.assertTrue(filecmp.cmp(fname, "ref.in"))
try:
os.remove(fname)
except OSError:
pass # Doesn't exist
def test_qeinput_save(self):
fname = "temp.in"
input = QEInput(config=fixtures.textMain)
input.save(fname)
self.assertTrue(filecmp.cmp(fname, "ref.in"))
try:
os.remove(fname)
except OSError:
pass # Doesn't exist
def save(self, fname=None):
"""Writes/updates structure into PW config file,
if the file does not exist, new one will be created"""
if fname != None:
filename = fname
self.lattice.save(filename)
qeConf = QEInput(fname)
qeConf.parse()
else:
filename = self.filename
self.lattice.save(filename)
qeConf = self.qeConf
self.updatePWInput(qeConf)
qeConf.save(filename)
def save(self, fname=None):
"""Writes/updates structure into PW config file,
if the file does not exist, new one will be created"""
if fname != None:
filename = fname
self.lattice.save(filename)
qeConf = QEInput(fname)
qeConf.parse()
else:
filename = self.filename
self.lattice.save(filename)
qeConf = self.qeConf
self.updatePWInput(qeConf)
qeConf.save(filename)
def save(self, fname = None):
"""Will save the lattice either into its own file or into supplied with fname.
It will also create all relevant sections/cards"""
from os.path import exists
if fname != None:
filename = fname
if not exists(filename):
f = open(filename, 'w')
qeConf = QEInput(fname)
qeConf.parse()
else:
qeConf = self.qeConf
filename = qeConf.filename
self.updatePWInput(qeConf)
qeConf.save(filename)
def save(self, fname=None):
"""Will save the lattice either into its own file or into supplied with fname.
It will also create all relevant sections/cards"""
from os.path import exists
if fname != None:
filename = fname
if not exists(filename):
f = open(filename, 'w')
qeConf = QEInput(fname)
qeConf.parse()
else:
qeConf = self.qeConf
filename = qeConf.filename
self.updatePWInput(qeConf)
qeConf.save(filename)
def write(self, filename=None, format="pwinput"):
"""Save structure to file in the specified format
format -- structure formats
'pwinput' ( pw.x input, default), 'pwoutput' (pw.x output),
'bratoms', 'cif', 'discus', 'pdb', 'pdffit', 'rawxyz',
'xcfg', 'xyz'
No return value.
"""
if format == "pwinput":
self._qeInput.update(forceUpdate=True)
if filename == None:
filename = self._qeInput.filename
input = QEInput(config=self._qeInput.toString(), type='pw')
input.save(filename=filename)
else:
self.matter().write(filename=filename, format=format)
return
def write(self, filename = None, format = "pwinput"):
"""Save structure to file in the specified format
format -- structure formats
'pwinput' ( pw.x input, default), 'pwoutput' (pw.x output),
'bratoms', 'cif', 'discus', 'pdb', 'pdffit', 'rawxyz',
'xcfg', 'xyz'
No return value.
"""
if format == "pwinput":
self._qeInput.update( forceUpdate = True )
if filename == None:
filename = self._qeInput.filename
input = QEInput(config = self._qeInput.toString(), type='pw')
input.save( filename = filename)
else:
self.matter().write( filename = filename, format = format )
return
