final cleanup of other barostats in ThermodynamicState

choderalab · Oct 26, 2019 · d1c1812 · d1c1812
1 parent 101915a
commit d1c1812
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Showing 2 changed files with 2 additions and 9 deletions.
diff --git a/openmmtools/states.py b/openmmtools/states.py
@@ -1316,7 +1316,7 @@ def _initialize(self, system, temperature=None, pressure=None, surface_tension=N
         else:
             self._pressure = pressure  # Pressure here can also be None.
 
-        # If surface tension is None, we try to infer the pressure from the barostat.
+        # If surface tension is None, we try to infer the surface tension from the barostat.
         barostat_type = type(barostat)
         if surface_tension is None and barostat_type == openmm.MonteCarloMembraneBarostat:
             self._surface_tension = barostat.getDefaultSurfaceTension()
@@ -1648,11 +1648,6 @@ def set_temp(_integrator):
 
     _SUPPORTED_BAROSTATS = {'MonteCarloBarostat', 'MonteCarloAnisotropicBarostat', 'MonteCarloMembraneBarostat'}
 
-    @property
-    def _barostat_type(self):
-        barostat = self._find_barostat(self._standard_system)
-        return type(barostat)
-
     @classmethod
     def _find_barostat(cls, system, get_index=False):
         """Return the first barostat found in the system.
@@ -1813,12 +1808,10 @@ def _set_system_surface_tension(self, system, gamma):
             raise ThermodynamicsError(ThermodynamicsError.INCOMPATIBLE_ENSEMBLE)
         self._set_barostat_surface_tension(barostat, gamma)
 
-
     def _set_barostat_surface_tension(self, barostat, gamma):
         # working around a bug in the unit conversion https://github.com/openmm/openmm/issues/2406
         if isinstance(gamma, unit.Quantity):
             gamma = gamma.value_in_unit(unit.bar * unit.nanometer)
-        # barostat = self._find_barostat(system)
         if isinstance(barostat, openmm.MonteCarloMembraneBarostat):
             barostat.setDefaultSurfaceTension(gamma)
         elif gamma is not None:

diff --git a/openmmtools/tests/test_states.py b/openmmtools/tests/test_states.py
@@ -437,7 +437,7 @@ def test_property_system(self):
                       (self.barostated_toluene, TE.BAROSTATED_NONPERIODIC),
                       (self.multiple_barostat_alanine, TE.MULTIPLE_BAROSTATS),
                       (self.unsupported_anisotropic_barostat_alanine, TE.UNSUPPORTED_ANISOTROPIC_BAROSTAT),
-                      #(self.supported_anisotropic_barostat_alanine, TE.INCONSISTENT_BAROSTAT),
+                      (self.supported_anisotropic_barostat_alanine, TE.INCONSISTENT_BAROSTAT),
                       (self.membrane_barostat_alanine_gamma_zero, TE.INCONSISTENT_BAROSTAT),
                       (self.inconsistent_pressure_alanine, TE.INCONSISTENT_BAROSTAT),
                       (self.inconsistent_temperature_alanine, TE.INCONSISTENT_THERMOSTAT),