HarmonicBondForce.h
#ifndef OPENMM_HARMONICBONDFORCE_H_
#define OPENMM_HARMONICBONDFORCE_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: 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, *
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* -------------------------------------------------------------------------- */
#include "Force.h"
#include "Vec3.h"
#include <map>
#include <vector>
#include "internal/windowsExport.h"
namespace OpenMM {
class OPENMM_EXPORT HarmonicBondForce : public Force {
public:
HarmonicBondForce();
int getNumBonds() const {
return bonds.size();
}
int addBond(int particle1, int particle2, double length, double k);
void getBondParameters(int index, int& particle1, int& particle2, double& length, double& k) const;
void setBondParameters(int index, int particle1, int particle2, double length, double k);
void updateParametersInContext(Context& context);
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
ForceImpl* createImpl() const;
private:
class BondInfo;
std::vector<BondInfo> bonds;
};
class HarmonicBondForce::BondInfo {
public:
int particle1, particle2;
double length, k;
BondInfo() {
particle1 = particle2 = -1;
length = k = 0.0;
}
BondInfo(int particle1, int particle2, double length, double k) :
particle1(particle1), particle2(particle2), length(length), k(k) {
}
};
} // namespace OpenMM
#endif /*OPENMM_HARMONICBONDFORCE_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::HarmonicBondForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: HarmonicBondForce.h:108
OpenMM::HarmonicBondForce
This class implements an interaction between pairs of particles that varies harmonically with the dis...
Definition: HarmonicBondForce.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::HarmonicBondForce::getNumBonds
int getNumBonds() const
Get the number of harmonic bond stretch terms in the potential function.
Definition: HarmonicBondForce.h:59
OpenMM
Definition: AndersenThermostat.h:40