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AmoebaGeneralizedKirkwoodForce.h
#ifndef AMOEBA_OPENMM_GK_FORCE_FIELD_H_
#define AMOEBA_OPENMM_GK_FORCE_FIELD_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* 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. *
* Authors: Mark Friedrichs, Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/Force.h"
#include "internal/windowsExportAmoeba.h"
#include <vector>
namespace OpenMM {
class OPENMM_EXPORT_AMOEBA AmoebaGeneralizedKirkwoodForce : public Force {
public:
/*
* Create an AmoebaGeneralizedKirkwoodForce.
*/
AmoebaGeneralizedKirkwoodForce();
int getNumParticles() const {
return particles.size();
}
int addParticle(double charge, double radius, double scalingFactor);
void getParticleParameters(int index, double& charge, double& radius, double& scalingFactor) const;
void setParticleParameters(int index, double charge, double radius, double scalingFactor);
double getSolventDielectric() const {
return solventDielectric;
}
void setSolventDielectric(double dielectric) {
solventDielectric = dielectric;
}
double getSoluteDielectric() const {
return soluteDielectric;
}
void setSoluteDielectric(double dielectric) {
soluteDielectric = dielectric;
}
int getIncludeCavityTerm() const;
void setIncludeCavityTerm(int includeCavityTerm);
double getProbeRadius() const;
void setProbeRadius(double probeRadius);
double getSurfaceAreaFactor() const;
void setSurfaceAreaFactor(double surfaceAreaFactor);
void updateParametersInContext(Context& context);
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
ForceImpl* createImpl() const;
private:
class ParticleInfo;
int includeCavityTerm;
double solventDielectric, soluteDielectric, dielectricOffset,
probeRadius, surfaceAreaFactor;
std::vector<ParticleInfo> particles;
};
class AmoebaGeneralizedKirkwoodForce::ParticleInfo {
public:
double charge, radius, scalingFactor;
ParticleInfo() {
charge = radius = scalingFactor = 0.0;
}
ParticleInfo(double charge, double radius, double scalingFactor) :
charge(charge), radius(radius), scalingFactor(scalingFactor) {
}
};
} // namespace OpenMM
#endif /*AMOEBA_OPENMM_GK_FORCE_FIELD_H_*/
OpenMM::AmoebaGeneralizedKirkwoodForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaGeneralizedKirkwoodForce.h:172
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::AmoebaGeneralizedKirkwoodForce::setSoluteDielectric
void setSoluteDielectric(double dielectric)
Set the dielectric constant for the solute.
Definition: AmoebaGeneralizedKirkwoodForce.h:123
OpenMM::AmoebaGeneralizedKirkwoodForce::setSolventDielectric
void setSolventDielectric(double dielectric)
Set the dielectric constant for the solvent.
Definition: AmoebaGeneralizedKirkwoodForce.h:109
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AmoebaGeneralizedKirkwoodForce::getSolventDielectric
double getSolventDielectric() const
Get the dielectric constant for the solvent.
Definition: AmoebaGeneralizedKirkwoodForce.h:102
OpenMM::AmoebaGeneralizedKirkwoodForce
This class implements an implicit solvation force using the generalized Kirkwood/Grycuk model...
Definition: AmoebaGeneralizedKirkwoodForce.h:52
OpenMM::AmoebaGeneralizedKirkwoodForce::getSoluteDielectric
double getSoluteDielectric() const
Get the dielectric constant for the solute.
Definition: AmoebaGeneralizedKirkwoodForce.h:116
OpenMM::AmoebaGeneralizedKirkwoodForce::getNumParticles
int getNumParticles() const
Get the number of particles in the system.
Definition: AmoebaGeneralizedKirkwoodForce.h:64
OpenMM
Definition: AndersenThermostat.h:40