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.
//
#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) {};
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
ForceFields::ForceFieldContrib
abstract base class for contributions to ForceFields
Definition: Contrib.h:17
ForceFields::ForceFieldContrib::getEnergy
virtual double getEnergy(double *pos) const =0
returns our contribution to the energy of a position
ForceFields::ForceFieldContrib::dp_forceField
ForceField * dp_forceField
our owning ForceField
Definition: Contrib.h:34
ForceFields::ForceFieldContrib::copy
virtual ForceFieldContrib * copy() const =0
return a copy
ForceFields
Definition: MMFF/Builder.h:22
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib()
Definition: Contrib.h:21
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition: ForceField.h:56
ForceFields::ForceFieldContrib::~ForceFieldContrib
virtual ~ForceFieldContrib()
Definition: Contrib.h:22
ForceFields::ForceFieldContrib::getGrad
virtual void getGrad(double *pos, double *grad) const =0
calculates our contribution to the gradients of a position