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() : dp_forceField(0){};
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; //!< our owning ForceField
};
} // namespace ForceFields
#endif
ForceFields::ForceFieldContrib::~ForceFieldContrib
virtual ~ForceFieldContrib()
Definition: Contrib.h:24
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib()
Definition: Contrib.h:22
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition: ForceField.h:79
ForceFields::ForceFieldContrib::dp_forceField
ForceField * dp_forceField
our owning ForceField
Definition: Contrib.h:36
ForceFields::ForceFieldContrib
abstract base class for contributions to ForceFields
Definition: Contrib.h:18
RDKIT_FORCEFIELD_EXPORT
#define RDKIT_FORCEFIELD_EXPORT
Definition: export.h:255
ForceFields
Definition: TorsionAngleM6.h:24
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib(ForceFields::ForceField *owner)
Definition: Contrib.h:23
export.h