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Commit e9912aac authored by Charlles Abreu's avatar Charlles Abreu
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Continuous1D functions with periodic option in ForceField

parent 0a319a9e
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Showing with 4 additions and 2 deletions
wrappers/python/simtk/openmm/app/forcefield.py
View file @ e9912aac
...@@ -86,6 +86,8 @@ def _parseFunctions(element): ...@@ -86,6 +86,8 @@ def _parseFunctions(element):
params[key] = int(function.attrib[key]) params[key] = int(function.attrib[key])
elif key.endswith('min') or key.endswith('max'): elif key.endswith('min') or key.endswith('max'):
params[key] = float(function.attrib[key]) params[key] = float(function.attrib[key])
if functionType == 'Continuous1D':
params['periodic'] = bool(eval(function.attrib.get('periodic')))
functions.append((function.attrib['name'], functionType, values, params)) functions.append((function.attrib['name'], functionType, values, params))
return functions return functions
...@@ -93,7 +95,7 @@ def _createFunctions(force, functions): ...@@ -93,7 +95,7 @@ def _createFunctions(force, functions):
"""Add TabulatedFunctions to a Force based on the information that was recorded by _parseFunctions().""" """Add TabulatedFunctions to a Force based on the information that was recorded by _parseFunctions()."""
for (name, type, values, params) in functions: for (name, type, values, params) in functions:
if type == 'Continuous1D': if type == 'Continuous1D':
force.addTabulatedFunction(name, mm.Continuous1DFunction(values, params['min'], params['max'])) force.addTabulatedFunction(name, mm.Continuous1DFunction(values, params['min'], params['max'], params['periodic']))
elif type == 'Continuous2D': elif type == 'Continuous2D':
force.addTabulatedFunction(name, mm.Continuous2DFunction(params['xsize'], params['ysize'], values, params['xmin'], params['xmax'], params['ymin'], params['ymax'])) force.addTabulatedFunction(name, mm.Continuous2DFunction(params['xsize'], params['ysize'], values, params['xmin'], params['xmax'], params['ymin'], params['ymax']))
elif type == 'Continuous3D': elif type == 'Continuous3D':
...@@ -3166,7 +3168,7 @@ class CustomManyParticleGenerator(object): ...@@ -3166,7 +3168,7 @@ class CustomManyParticleGenerator(object):
force.setTypeFilter(index, types) force.setTypeFilter(index, types)
for (name, type, values, params) in self.functions: for (name, type, values, params) in self.functions:
if type == 'Continuous1D': if type == 'Continuous1D':
force.addTabulatedFunction(name, mm.Continuous1DFunction(values, params['min'], params['max'])) force.addTabulatedFunction(name, mm.Continuous1DFunction(values, params['min'], params['max'], params['periodic']))
elif type == 'Continuous2D': elif type == 'Continuous2D':
force.addTabulatedFunction(name, mm.Continuous2DFunction(params['xsize'], params['ysize'], values, params['xmin'], params['xmax'], params['ymin'], params['ymax'])) force.addTabulatedFunction(name, mm.Continuous2DFunction(params['xsize'], params['ysize'], values, params['xmin'], params['xmax'], params['ymin'], params['ymax']))
elif type == 'Continuous3D': elif type == 'Continuous3D':
......
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