mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
69 lines
2.6 KiB
C++
69 lines
2.6 KiB
C++
|
|
/* Portions copyright (c) 2009-2013 Stanford University and Simbios.
|
|
* Contributors: Peter Eastman
|
|
*
|
|
* 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.
|
|
*/
|
|
|
|
#ifndef __ReferenceConstraintAlgorithm_H__
|
|
#define __ReferenceConstraintAlgorithm_H__
|
|
|
|
#include "openmm/Vec3.h"
|
|
#include "openmm/internal/windowsExport.h"
|
|
#include "SimTKOpenMMRealType.h"
|
|
#include <vector>
|
|
|
|
namespace OpenMM {
|
|
|
|
/**
|
|
* This abstract class defines the interface which constraint algorithms must implement.
|
|
*/
|
|
class OPENMM_EXPORT ReferenceConstraintAlgorithm {
|
|
public:
|
|
|
|
virtual ~ReferenceConstraintAlgorithm() {};
|
|
|
|
/**
|
|
* Apply the constraint algorithm.
|
|
*
|
|
* @param atomCoordinates the original atom coordinates
|
|
* @param atomCoordinatesP the new atom coordinates
|
|
* @param inverseMasses 1/mass
|
|
* @param tolerance the constraint tolerance
|
|
*/
|
|
virtual void apply(std::vector<OpenMM::Vec3>& atomCoordinates,
|
|
std::vector<OpenMM::Vec3>& atomCoordinatesP, std::vector<double>& inverseMasses, double tolerance) = 0;
|
|
|
|
/**
|
|
* Apply the constraint algorithm to velocities.
|
|
*
|
|
* @param atomCoordinates the atom coordinates
|
|
* @param atomCoordinatesP the velocities to modify
|
|
* @param inverseMasses 1/mass
|
|
* @param tolerance the constraint tolerance
|
|
*/
|
|
virtual void applyToVelocities(std::vector<OpenMM::Vec3>& atomCoordinates,
|
|
std::vector<OpenMM::Vec3>& velocities, std::vector<double>& inverseMasses, double tolerance) = 0;
|
|
};
|
|
|
|
} // namespace OpenMM
|
|
|
|
#endif // __ReferenceConstraintAlgorithm_H__
|