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