def PrintStatus(self):
"""Print xyz-format geometry of system to trajectory file."""
comment = 'iter %i' % (self.n_iter)
self.gfile.write(
fileio.GetPrintCoordsXyzString(self.mol.atoms, comment, 14, 8))
self.PrintEnergy(self.n_iter)
self.gfile.flush()
self.efile.flush()
def _PrintGeom(self):
"""Print xyz-format geometry of system to trajectory file."""
if self.simtype == 'md':
comment = '%.4f ps' % (self.time)
elif self.simtype == 'mc':
comment = 'conf %i' % (self.conf)
self.gfile.write(fileio.GetPrintCoordsXyzString(
self.mol.atoms, comment, self.gprintchar, self.gprintdig))