Beispiel #1
0
 def _dt_model(self, msm):
     from pyerna.util.units import TimeUnit
     tu = TimeUnit("1 step").get_scaled(self.msm.lag)
     self.assertEqual(msm.dt_model, tu)
Beispiel #2
0
 def dt_model(self, value):
     self._dt_model = value
     from pyerna.util.units import TimeUnit
     self._timeunit_model = TimeUnit(self._dt_model)
Beispiel #3
0
 def test_dt_model(self):
     from pyerna.util.units import TimeUnit
     tu = TimeUnit("1 step").get_scaled(self.hmsm_lag10.lag)
     self.assertEqual(self.hmsm_lag10.dt_model, tu)
Beispiel #4
0
 def dt_traj(self, value):
     # time step
     self._dt_traj = value
     from pyerna.util.units import TimeUnit
     self.timestep_traj = TimeUnit(self.dt_traj)
 def test_dt_model(self):
     from pyerna.util.units import TimeUnit
     tu = TimeUnit("4 fs").get_scaled(self.bmsm_rev.lag)
     self.assertEqual(self.bmsm_rev.dt_model, tu)
Beispiel #6
0
 def dt_model(self, value):
     self._dt_model = value
     from pyerna.util.units import TimeUnit
     # this is used internally to scale output times to a physical time unit.
     if value is not None:
         self._timeunit_model = TimeUnit(self.dt_model)
 def dt_traj(self, value):
     self._dt_traj = value
     self.timestep_traj = TimeUnit(value)