All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
PeriodicTorsionForce.h
#ifndef OPENMM_PERIODICTORSIONFORCE_H_
#define OPENMM_PERIODICTORSIONFORCE_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, *
* 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 "Force.h"
#include "Vec3.h"
#include <map>
#include <vector>
#include "internal/windowsExport.h"
namespace OpenMM {
class OPENMM_EXPORT PeriodicTorsionForce : public Force {
public:
PeriodicTorsionForce();
int getNumTorsions() const {
return periodicTorsions.size();
}
int addTorsion(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k);
void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, int& periodicity, double& phase, double& k) const;
void setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k);
void updateParametersInContext(Context& context);
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
ForceImpl* createImpl() const;
private:
class PeriodicTorsionInfo;
std::vector<PeriodicTorsionInfo> periodicTorsions;
};
class PeriodicTorsionForce::PeriodicTorsionInfo {
public:
int particle1, particle2, particle3, particle4, periodicity;
double phase, k;
PeriodicTorsionInfo() {
particle1 = particle2 = particle3 = particle4 = -1;
periodicity = 1;
phase = k = 0.0;
}
PeriodicTorsionInfo(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) :
particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), periodicity(periodicity), phase(phase), k(k) {
}
};
} // namespace OpenMM
#endif /*OPENMM_PERIODICTORSIONFORCE_H_*/
OpenMM::PeriodicTorsionForce::getNumTorsions
int getNumTorsions() const
Get the number of periodic torsion terms in the potential function.
Definition: PeriodicTorsionForce.h:59
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::PeriodicTorsionForce
This class implements an interaction between groups of four particles that varies periodically with t...
Definition: PeriodicTorsionForce.h:50
OpenMM::PeriodicTorsionForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: PeriodicTorsionForce.h:117
OpenMM
Definition: AndersenThermostat.h:40