All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
AmoebaWcaDispersionForce.h
#ifndef OPENMM_AMOEBA_WCA_DISPERSION_FORCE_H_
#define OPENMM_AMOEBA_WCA_DISPERSION_FORCE_H_
/* -------------------------------------------------------------------------- *
* OpenMMAmoeba *
* -------------------------------------------------------------------------- *
* 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 AmoebaWcaDispersionForce : public Force {
public:
AmoebaWcaDispersionForce();
int getNumParticles() const {
return parameters.size();
}
void setParticleParameters(int particleIndex, double radius, double epsilon);
void getParticleParameters(int particleIndex, double& radius, double& epsilon) const;
int addParticle(double radius, double epsilon);
void updateParametersInContext(Context& context);
/*
* Constants
*/
double getEpso() const;
double getEpsh() const;
double getRmino() const;
double getRminh() const;
double getAwater() const;
double getShctd() const;
double getDispoff() const;
double getSlevy() const;
void setEpso(double inputValue);
void setEpsh(double inputValue);
void setRmino(double inputValue);
void setRminh(double inputValue);
void setAwater(double inputValue);
void setShctd(double inputValue);
void setDispoff(double inputValue);
void setSlevy(double inputValue);
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
ForceImpl* createImpl() const;
private:
class WcaDispersionInfo;
double epso;
double epsh;
double rmino;
double rminh;
double awater;
double slevy;
double shctd;
double dispoff;
std::vector<WcaDispersionInfo> parameters;
};
class AmoebaWcaDispersionForce::WcaDispersionInfo {
public:
double radius, epsilon;
WcaDispersionInfo() {
radius = 1.0;
epsilon = 0.0;
}
WcaDispersionInfo(double radius, double epsilon) : radius(radius), epsilon(epsilon) {
}
};
} // namespace OpenMM
#endif /*OPENMM_AMOEBA_WCA_DISPERSION_FORCE_H_*/
OpenMM::AmoebaWcaDispersionForce::getNumParticles
int getNumParticles() const
Get the number of particles.
Definition: AmoebaWcaDispersionForce.h:62
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::AmoebaWcaDispersionForce
This class implements a nonbonded interaction between pairs of particles typically used along with Am...
Definition: AmoebaWcaDispersionForce.h:50
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AmoebaWcaDispersionForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaWcaDispersionForce.h:130
OpenMM
Definition: AndersenThermostat.h:40