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DrudeForce.h
#ifndef OPENMM_DRUDEFORCE_H_
#define OPENMM_DRUDEFORCE_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) 2013 Stanford University and the Authors. *
* Authors: 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/Context.h"
#include "openmm/Force.h"
#include <vector>
#include "internal/windowsExportDrude.h"
namespace OpenMM {
class OPENMM_EXPORT_DRUDE DrudeForce : public Force {
public:
DrudeForce();
int getNumParticles() const {
return particles.size();
}
int getNumScreenedPairs() const {
return screenedPairs.size();
}
int addParticle(int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34);
void getParticleParameters(int index, int& particle, int& particle1, int& particle2, int& particle3, int& particle4, double& charge, double& polarizability, double& aniso12, double& aniso34) const;
void setParticleParameters(int index, int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34);
int addScreenedPair(int particle1, int particle2, double thole);
void getScreenedPairParameters(int index, int& particle1, int& particle2, double& thole) const;
void setScreenedPairParameters(int index, int particle1, int particle2, double thole);
void updateParametersInContext(Context& context);
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
ForceImpl* createImpl() const;
private:
class ParticleInfo;
class ScreenedPairInfo;
std::vector<ParticleInfo> particles;
std::vector<ScreenedPairInfo> screenedPairs;
};
class DrudeForce::ParticleInfo {
public:
int particle, particle1, particle2, particle3, particle4;
double charge, polarizability, aniso12, aniso34;
ParticleInfo() {
particle = particle1 = particle2 = particle3 = particle4 = -1;
charge = polarizability = aniso12 = aniso34 = 0.0;
}
ParticleInfo(int particle, int particle1, int particle2, int particle3, int particle4, double charge, double polarizability, double aniso12, double aniso34) :
particle(particle), particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), charge(charge), polarizability(polarizability), aniso12(aniso12), aniso34(aniso34) {
}
};
class DrudeForce::ScreenedPairInfo {
public:
int particle1, particle2;
double thole;
ScreenedPairInfo() {
particle1 = particle2 = -1;
thole = 0.0;
}
ScreenedPairInfo(int particle1, int particle2, double thole) :
particle1(particle1), particle2(particle2), thole(thole) {
}
};
} // namespace OpenMM
#endif /*OPENMM_DRUDEFORCE_H_*/
OpenMM::DrudeForce::getNumScreenedPairs
int getNumScreenedPairs() const
Get the number of special interactions that should be calculated differently from other interactions...
Definition: DrudeForce.h:70
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::DrudeForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: DrudeForce.h:171
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::DrudeForce::getNumParticles
int getNumParticles() const
Get the number of particles for which force field parameters have been defined.
Definition: DrudeForce.h:64
OpenMM::DrudeForce
This class implements forces that are specific to Drude oscillators.
Definition: DrudeForce.h:55
OpenMM
Definition: AndersenThermostat.h:40