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Contrib.h
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//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef __RD_FFCONTRIB_H__
#define __RD_FFCONTRIB_H__
namespace ForceFields {
class ForceField;
//! abstract base class for contributions to ForceFields
class RDKIT_FORCEFIELD_EXPORT ForceFieldContrib {
public:
friend class ForceField;
ForceFieldContrib() {}
ForceFieldContrib(ForceFields::ForceField *owner) : dp_forceField(owner) {}
virtual ~ForceFieldContrib() {}
//! returns our contribution to the energy of a position
virtual double getEnergy(double *pos) const = 0;
//! calculates our contribution to the gradients of a position
virtual void getGrad(double *pos, double *grad) const = 0;
//! return a copy
virtual ForceFieldContrib *copy() const = 0;
protected:
ForceField *dp_forceField{nullptr}; //!< our owning ForceField
};
} // namespace ForceFields
#endif
ForceFields::ForceFieldContrib::ForceField
friend class ForceField
Definition Contrib.h:20
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib()
Definition Contrib.h:22
ForceFields::ForceFieldContrib::getEnergy
virtual double getEnergy(double *pos) const =0
returns our contribution to the energy of a position
ForceFields::ForceFieldContrib::copy
virtual ForceFieldContrib * copy() const =0
return a copy
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib(ForceFields::ForceField *owner)
Definition Contrib.h:23
ForceFields::ForceFieldContrib::dp_forceField
ForceField * dp_forceField
our owning ForceField
Definition Contrib.h:36
ForceFields::ForceFieldContrib::getGrad
virtual void getGrad(double *pos, double *grad) const =0
calculates our contribution to the gradients of a position
ForceFields::ForceFieldContrib::~ForceFieldContrib
virtual ~ForceFieldContrib()
Definition Contrib.h:24
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition ForceField.h:79
export.h
RDKIT_FORCEFIELD_EXPORT
#define RDKIT_FORCEFIELD_EXPORT
Definition export.h:201
ForceFields
Definition TorsionAngleContribs.h:21