def copyfree(self):
'''Copy the free column from freein into hklin -> hklout.'''
if not self._hklin_files:
raise RuntimeError, 'no hklin files defined'
if len(self._hklin_files) > 1:
raise RuntimeError, 'can have only one hklin to update'
hklin = self._hklin_files[0]
# get the resolution limit to give as a limit for the FreeR
# column
md = Mtzdump()
md.set_working_directory(self.get_working_directory())
md.set_hklin(hklin)
md.dump()
resolution_range = md.get_resolution_range()
self.check_hklout()
if self._freein is None:
raise RuntimeError, 'freein not defined'
if self._freein_column is None:
raise RuntimeError, 'freein column not defined'
self.add_command_line('hklin1')
self.add_command_line(self._freein)
self.add_command_line('hklin2')
self.add_command_line(hklin)
self.start()
self.input('labin file_number 1 E1=%s' % self._freein_column)
self.input('resolution file_number 1 %f %f' % resolution_range)
self.input('labin file_number 2 all')
self.close_wait()
try:
self.check_for_errors()
self.check_ccp4_errors()
except RuntimeError, e:
# something went wrong; remove the output file
try:
os.remove(self.get_hklout())
except:
pass
raise e
