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55 lines
1.8 KiB
C++
55 lines
1.8 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_DISTVIOLATIONCONTRIB_H__
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#define __RD_DISTVIOLATIONCONTRIB_H__
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#include <ForceField/Contrib.h>
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namespace DistGeom {
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//! A term to capture the violation of the upper and lower bounds by
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//! distance between two points
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class RDKIT_DISTGEOMETRY_EXPORT DistViolationContrib
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: public ForceFields::ForceFieldContrib {
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public:
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DistViolationContrib() {}
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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 ub Upper bound on the distance
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\param lb Lower bound on the distance
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\param weight optional weight for this contribution
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*/
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DistViolationContrib(ForceFields::ForceField *owner, unsigned int idx1,
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unsigned int idx2, double ub, double lb,
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double weight = 1.0);
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double getEnergy(double *pos) const;
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void getGrad(double *pos, double *grad) const;
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virtual DistViolationContrib *copy() const {
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return new DistViolationContrib(*this);
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}
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private:
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unsigned int d_end1Idx{0}, d_end2Idx{0}; //!< indices of end points
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double d_ub{
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1000.0}; //!< upper bound on the distance between d_end1Idx, d_end2Idx
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double d_lb{
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0.0}; //!< lower bound on the distance between d_end1Idx, d_end2Idx
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double d_weight{1.0}; //!< used to adjust relative contribution weights
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};
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} // namespace DistGeom
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#endif
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