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"platforms/reference/include/ReferenceKernels.h" did not exist on "e89c2e644c7aec20512ca39d626894a42d5cce52"
Commit 908340c1 authored by Peter Eastman's avatar Peter Eastman
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Reference implementation of periodic boundary conditions for bonded forces

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openmmapi/include/openmm/CMAPTorsionForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2015 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -159,15 +159,18 @@ public:
* new bonds and torsions cannot be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns false
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
......@@ -175,6 +178,7 @@ private:
class CMAPTorsionInfo;
std::vector<MapInfo> maps;
std::vector<CMAPTorsionInfo> torsions;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/CustomAngleForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2012 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -203,15 +203,18 @@ public:
* the Context. The set of particles involved in a angle cannot be changed, nor can new angles be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns false
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
......@@ -222,6 +225,7 @@ private:
std::vector<AngleParameterInfo> parameters;
std::vector<GlobalParameterInfo> globalParameters;
std::vector<AngleInfo> angles;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/CustomBondForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -200,15 +200,18 @@ public:
* the Context. The set of particles involved in a bond cannot be changed, nor can new bonds be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns false
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
......@@ -219,6 +222,7 @@ private:
std::vector<BondParameterInfo> parameters;
std::vector<GlobalParameterInfo> globalParameters;
std::vector<BondInfo> bonds;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/CustomCentroidBondForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2015 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -324,15 +324,18 @@ public:
* bonds be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns false
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
......@@ -348,6 +351,7 @@ private:
std::vector<GroupInfo> groups;
std::vector<BondInfo> bonds;
std::vector<FunctionInfo> functions;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/CustomCompoundBondForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2014 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -298,15 +298,18 @@ public:
* the Context. The set of particles involved in a bond cannot be changed, nor can new bonds be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns false
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
......@@ -320,6 +323,7 @@ private:
std::vector<GlobalParameterInfo> globalParameters;
std::vector<BondInfo> bonds;
std::vector<FunctionInfo> functions;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/CustomTorsionForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2012 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -206,15 +206,18 @@ public:
* the Context. The set of particles involved in a torsion cannot be changed, nor can new torsions be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
......@@ -225,6 +228,7 @@ private:
std::vector<TorsionParameterInfo> parameters;
std::vector<GlobalParameterInfo> globalParameters;
std::vector<TorsionInfo> torsions;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/HarmonicAngleForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -102,20 +102,23 @@ public:
* in a angle cannot be changed, nor can new angles be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
bool usesPeriodicBoundaryConditions() const;protected:
ForceImpl* createImpl() const;
private:
class AngleInfo;
std::vector<AngleInfo> angles;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/HarmonicBondForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -99,20 +99,24 @@ public:
* in a bond cannot be changed, nor can new bonds be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
class BondInfo;
std::vector<BondInfo> bonds;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/PeriodicTorsionForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -108,20 +108,24 @@ public:
* in a torsion cannot be changed, nor can new torsions be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
class PeriodicTorsionInfo;
std::vector<PeriodicTorsionInfo> periodicTorsions;
bool usePeriodic;
};
/**
......
openmmapi/include/openmm/RBTorsionForce.h
View file @ 908340c1
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -117,20 +117,24 @@ public:
* in a torsion cannot be changed, nor can new torsions be added.
*/
void updateParametersInContext(Context& context);
/**
* Set whether this force should apply periodic boundary conditions when calculating displacements.
* Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
*/
void setUsesPeriodicBoundaryConditions(bool periodic);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns true if force uses PBC and false otherwise
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
bool usesPeriodicBoundaryConditions() const;
protected:
ForceImpl* createImpl() const;
private:
class RBTorsionInfo;
std::vector<RBTorsionInfo> rbTorsions;
bool usePeriodic;
};
/**
......
openmmapi/src/CMAPTorsionForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-2015 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -37,7 +37,7 @@
using namespace OpenMM;
CMAPTorsionForce::CMAPTorsionForce() {
CMAPTorsionForce::CMAPTorsionForce() : usePeriodic(false) {
}
int CMAPTorsionForce::addMap(int size, const std::vector<double>& energy) {
......@@ -99,3 +99,11 @@ ForceImpl* CMAPTorsionForce::createImpl() const {
void CMAPTorsionForce::updateParametersInContext(Context& context) {
dynamic_cast<CMAPTorsionForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void CMAPTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool CMAPTorsionForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/CustomAngleForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -44,7 +44,7 @@ using std::string;
using std::stringstream;
using std::vector;
CustomAngleForce::CustomAngleForce(const string& energy) : energyExpression(energy) {
CustomAngleForce::CustomAngleForce(const string& energy) : energyExpression(energy), usePeriodic(false) {
}
const string& CustomAngleForce::getEnergyFunction() const {
......@@ -123,3 +123,11 @@ ForceImpl* CustomAngleForce::createImpl() const {
void CustomAngleForce::updateParametersInContext(Context& context) {
dynamic_cast<CustomAngleForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void CustomAngleForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool CustomAngleForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/CustomBondForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2009 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -44,7 +44,7 @@ using std::string;
using std::stringstream;
using std::vector;
CustomBondForce::CustomBondForce(const string& energy) : energyExpression(energy) {
CustomBondForce::CustomBondForce(const string& energy) : energyExpression(energy), usePeriodic(false) {
}
const string& CustomBondForce::getEnergyFunction() const {
......@@ -121,3 +121,11 @@ ForceImpl* CustomBondForce::createImpl() const {
void CustomBondForce::updateParametersInContext(Context& context) {
dynamic_cast<CustomBondForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void CustomBondForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool CustomBondForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/CustomCentroidBondForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2015 Stanford University and the Authors. *
* Portions copyright (c) 2015-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -48,7 +48,7 @@ using std::string;
using std::stringstream;
using std::vector;
CustomCentroidBondForce::CustomCentroidBondForce(int numGroups, const string& energy) : groupsPerBond(numGroups), energyExpression(energy) {
CustomCentroidBondForce::CustomCentroidBondForce(int numGroups, const string& energy) : groupsPerBond(numGroups), energyExpression(energy), usePeriodic(false) {
}
CustomCentroidBondForce::~CustomCentroidBondForce() {
......@@ -173,3 +173,11 @@ ForceImpl* CustomCentroidBondForce::createImpl() const {
void CustomCentroidBondForce::updateParametersInContext(Context& context) {
dynamic_cast<CustomCentroidBondForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void CustomCentroidBondForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool CustomCentroidBondForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/CustomCompoundBondForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2014 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -48,7 +48,7 @@ using std::string;
using std::stringstream;
using std::vector;
CustomCompoundBondForce::CustomCompoundBondForce(int numParticles, const string& energy) : particlesPerBond(numParticles), energyExpression(energy) {
CustomCompoundBondForce::CustomCompoundBondForce(int numParticles, const string& energy) : particlesPerBond(numParticles), energyExpression(energy), usePeriodic(false) {
}
......@@ -176,3 +176,11 @@ ForceImpl* CustomCompoundBondForce::createImpl() const {
void CustomCompoundBondForce::updateParametersInContext(Context& context) {
dynamic_cast<CustomCompoundBondForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void CustomCompoundBondForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool CustomCompoundBondForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/CustomTorsionForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -44,7 +44,7 @@ using std::string;
using std::stringstream;
using std::vector;
CustomTorsionForce::CustomTorsionForce(const string& energy) : energyExpression(energy) {
CustomTorsionForce::CustomTorsionForce(const string& energy) : energyExpression(energy), usePeriodic(false) {
}
const string& CustomTorsionForce::getEnergyFunction() const {
......@@ -125,3 +125,11 @@ ForceImpl* CustomTorsionForce::createImpl() const {
void CustomTorsionForce::updateParametersInContext(Context& context) {
dynamic_cast<CustomTorsionForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void CustomTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool CustomTorsionForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/HarmonicAngleForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2009 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -37,7 +37,7 @@
using namespace OpenMM;
HarmonicAngleForce::HarmonicAngleForce() {
HarmonicAngleForce::HarmonicAngleForce() : usePeriodic(false) {
}
int HarmonicAngleForce::addAngle(int particle1, int particle2, int particle3, double angle, double k) {
......@@ -70,3 +70,11 @@ ForceImpl* HarmonicAngleForce::createImpl() const {
void HarmonicAngleForce::updateParametersInContext(Context& context) {
dynamic_cast<HarmonicAngleForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void HarmonicAngleForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool HarmonicAngleForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/HarmonicBondForce.cpp
View file @ 908340c1
......@@ -37,7 +37,7 @@
using namespace OpenMM;
HarmonicBondForce::HarmonicBondForce() {
HarmonicBondForce::HarmonicBondForce() : usePeriodic(false) {
}
int HarmonicBondForce::addBond(int particle1, int particle2, double length, double k) {
......@@ -68,3 +68,11 @@ ForceImpl* HarmonicBondForce::createImpl() const {
void HarmonicBondForce::updateParametersInContext(Context& context) {
dynamic_cast<HarmonicBondForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void HarmonicBondForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool HarmonicBondForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/PeriodicTorsionForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -37,7 +37,7 @@
using namespace OpenMM;
PeriodicTorsionForce::PeriodicTorsionForce() {
PeriodicTorsionForce::PeriodicTorsionForce() : usePeriodic(false) {
}
int PeriodicTorsionForce::addTorsion(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) {
......@@ -74,3 +74,11 @@ ForceImpl* PeriodicTorsionForce::createImpl() const {
void PeriodicTorsionForce::updateParametersInContext(Context& context) {
dynamic_cast<PeriodicTorsionForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void PeriodicTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool PeriodicTorsionForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
openmmapi/src/RBTorsionForce.cpp
View file @ 908340c1
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -37,7 +37,7 @@
using namespace OpenMM;
RBTorsionForce::RBTorsionForce() {
RBTorsionForce::RBTorsionForce() : usePeriodic(false) {
}
int RBTorsionForce::addTorsion(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) {
......@@ -80,3 +80,11 @@ ForceImpl* RBTorsionForce::createImpl() const {
void RBTorsionForce::updateParametersInContext(Context& context) {
dynamic_cast<RBTorsionForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
void RBTorsionForce::setUsesPeriodicBoundaryConditions(bool periodic) {
usePeriodic = periodic;
}
bool RBTorsionForce::usesPeriodicBoundaryConditions() const {
return usePeriodic;
}
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