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AmoebaStretchBendForce.h
#ifndef OPENMM_AMOEBA_STRETCH_BEND_FORCE_H_
#define OPENMM_AMOEBA_STRETCH_BEND_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 AmoebaStretchBendForce : public Force {
public:
AmoebaStretchBendForce();
int getNumStretchBends() const {
return stretchBends.size();
}
int addStretchBend(int particle1, int particle2, int particle3, double lengthAB, double lengthCB, double angle,
double k1, double k2);
void getStretchBendParameters(int index, int& particle1, int& particle2, int& particle3, double& lengthAB,
double& lengthCB, double& angle, double& k1, double& k2) const;
void setStretchBendParameters(int index, int particle1, int particle2, int particle3,
double lengthAB, double lengthCB, double angle, double k1, double k2);
void updateParametersInContext(Context& context);
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
ForceImpl* createImpl() const;
private:
class StretchBendInfo;
std::vector<StretchBendInfo> stretchBends;
};
class AmoebaStretchBendForce::StretchBendInfo {
public:
int particle1, particle2, particle3;
double lengthAB, lengthCB, angle, k1, k2;
StretchBendInfo() {
particle1 = particle2 = particle3 = -1;
lengthAB = lengthCB = angle = k1 = k2 = 0.0;
}
StretchBendInfo(int particle1, int particle2, int particle3,
double lengthAB, double lengthCB, double angle, double k1, double k2) :
particle1(particle1), particle2(particle2), particle3(particle3),
lengthAB(lengthAB), lengthCB(lengthCB), angle(angle), k1(k1), k2(k2) {
}
};
} // namespace OpenMM
#endif /*OPENMM_AMOEBA_STRETCH_BEND_FORCE_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::AmoebaStretchBendForce
This class implements the Amoeba stretch-bend interaction.
Definition: AmoebaStretchBendForce.h:49
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::AmoebaStretchBendForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaStretchBendForce.h:128
OpenMM::AmoebaStretchBendForce::getNumStretchBends
int getNumStretchBends() const
Get the number of stretch-bend terms in the potential function.
Definition: AmoebaStretchBendForce.h:61