ReferenceVirtualSites.h

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
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 * 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.               *
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 * Authors: Peter Eastman                                                     *
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#ifndef __ReferenceVirtualSites_H__
#define __ReferenceVirtualSites_H__

#include "openmm/System.h"
#include "openmm/Vec3.h"
#include <vector>

namespace OpenMM {

class OPENMM_EXPORT ReferenceVirtualSites {
public:
    ReferenceVirtualSites(const System& system);
    /**
     * Compute the positions of all virtual sites.
     */
    void computePositions(const System& system, std::vector<Vec3>& atomCoordinates) const;
    /**
     * Distribute forces from virtual sites to the atoms they are based on.
     */
    void distributeForces(const System& system, const std::vector<Vec3>& atomCoordinates, std::vector<Vec3>& forces) const;
private:
    std::vector<int> order;
};

} // namespace OpenMM

#endif // __ReferenceVirtualSites_H__