/usr/include/rdkit/ForceField/Contrib.h is in librdkit-dev 201603.5-2.
This file is owned by root:root, with mode 0o644.
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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.
//
#ifndef __RD_FFCONTRIB_H__
#define __RD_FFCONTRIB_H__
namespace ForceFields {
class ForceField;
//! abstract base class for contributions to ForceFields
class 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
};
}
#endif
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