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e1cd9f68c5
* move distance constraint to forcefield * move position and torsion constraint to force field, also remove some unused includes * sorting includes * add missing files
55 lines
1.9 KiB
C++
55 lines
1.9 KiB
C++
//
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// Copyright (C) 2013-2024 Paolo Tosco and other RDKit contributors
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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_DISTANCECONSTRAINT_H
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#define RD_DISTANCECONSTRAINT_H
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#include "Contrib.h"
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namespace ForceFields {
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//! A distance range constraint modelled after a BondStretchContrib
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class RDKIT_FORCEFIELD_EXPORT DistanceConstraintContrib
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: public ForceFieldContrib {
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public:
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DistanceConstraintContrib() {}
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//! Constructor
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/*!
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\param owner pointer to the owning ForceField
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\param idx1 index of end1 in the ForceField's positions
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\param idx2 index of end2 in the ForceField's positions
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\param minLen minimum distance
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\param maxLen maximum distance
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\param forceConst force Constant
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*/
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DistanceConstraintContrib(ForceField *owner, unsigned int idx1,
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unsigned int idx2, double minLen, double maxLen,
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double forceConst);
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DistanceConstraintContrib(ForceField *owner, unsigned int idx1,
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unsigned int idx2, bool relative, double minLen,
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double maxLen, double forceConst);
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~DistanceConstraintContrib() override {}
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double getEnergy(double *pos) const override;
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void getGrad(double *pos, double *grad) const override;
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DistanceConstraintContrib *copy() const override {
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return new DistanceConstraintContrib(*this);
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}
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private:
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int d_end1Idx{-1}; //!< indices of end points
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int d_end2Idx{-1}; //!< indices of end points
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double d_minLen, d_maxLen; //!< rest length of the bond
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double d_forceConstant; //!< force constant of the bond
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};
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} // namespace ForceFields
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#endif
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