Commit 2cdce9b7 authored by Charlles Abreu's avatar Charlles Abreu
Browse files

Revert "ContinuousPeriodic1DFunction used in WellTemperedMetadynamics class"

This reverts commit d9dee3c2.
parent eacb6882
...@@ -331,9 +331,6 @@ class WellTemperedMetadynamics(Metadynamics): ...@@ -331,9 +331,6 @@ class WellTemperedMetadynamics(Metadynamics):
mins = [v.minValue for v in variables] mins = [v.minValue for v in variables]
maxs = [v.maxValue for v in variables] maxs = [v.maxValue for v in variables]
if len(variables) == 1: if len(variables) == 1:
if self.variables[0].periodic:
self._table = mm.ContinuousPeriodic1DFunction(self._totalBias.flatten(), mins[0], maxs[0])
else:
self._table = mm.Continuous1DFunction(self._totalBias.flatten(), mins[0], maxs[0]) self._table = mm.Continuous1DFunction(self._totalBias.flatten(), mins[0], maxs[0])
elif len(variables) == 2: elif len(variables) == 2:
self._table = mm.Continuous2DFunction(widths[0], widths[1], self._totalBias.flatten(), mins[0], maxs[0], mins[1], maxs[1]) self._table = mm.Continuous2DFunction(widths[0], widths[1], self._totalBias.flatten(), mins[0], maxs[0], mins[1], maxs[1])
...@@ -376,8 +373,6 @@ class WellTemperedMetadynamics(Metadynamics): ...@@ -376,8 +373,6 @@ class WellTemperedMetadynamics(Metadynamics):
mins = [v.minValue for v in self.variables] mins = [v.minValue for v in self.variables]
maxs = [v.maxValue for v in self.variables] maxs = [v.maxValue for v in self.variables]
if len(self.variables) == 1: if len(self.variables) == 1:
if self.variables[0].periodic:
self._totalBias[-1] = self._totalBias[0]
self._table.setFunctionParameters(self._totalBias.flatten(), mins[0], maxs[0]) self._table.setFunctionParameters(self._totalBias.flatten(), mins[0], maxs[0])
elif len(self.variables) == 2: elif len(self.variables) == 2:
self._table.setFunctionParameters(widths[0], widths[1], self._totalBias.flatten(), mins[0], maxs[0], mins[1], maxs[1]) self._table.setFunctionParameters(widths[0], widths[1], self._totalBias.flatten(), mins[0], maxs[0], mins[1], maxs[1])
......
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