"openmmapi/vscode:/vscode.git/clone" did not exist on "dc0e00de077a4ceee970b3eaab35054eb02b3fb5"
Commit 3026c6db authored by Charlles Abreu's avatar Charlles Abreu
Browse files

Continuous1DFunction with periodic arg used in WellTemperedMetadynamics

parent 2cdce9b7
......@@ -331,7 +331,7 @@ class WellTemperedMetadynamics(Metadynamics):
mins = [v.minValue for v in variables]
maxs = [v.maxValue for v in variables]
if len(variables) == 1:
self._table = mm.Continuous1DFunction(self._totalBias.flatten(), mins[0], maxs[0])
self._table = mm.Continuous1DFunction(self._totalBias.flatten(), mins[0], maxs[0], variables[0].periodic)
elif len(variables) == 2:
self._table = mm.Continuous2DFunction(widths[0], widths[1], self._totalBias.flatten(), mins[0], maxs[0], mins[1], maxs[1])
elif len(variables) == 3:
......@@ -373,6 +373,7 @@ class WellTemperedMetadynamics(Metadynamics):
mins = [v.minValue for v in self.variables]
maxs = [v.maxValue for v in self.variables]
if len(self.variables) == 1:
self._totalBias[-1] = self._totalBias[0]
self._table.setFunctionParameters(self._totalBias.flatten(), mins[0], maxs[0])
elif len(self.variables) == 2:
self._table.setFunctionParameters(widths[0], widths[1], self._totalBias.flatten(), mins[0], maxs[0], mins[1], maxs[1])
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment