mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
5b70cdbdc1
to the current value) (C++/Python) - added absolute/relative AngleConstraints (C++/Python) - added absolute/relative TorsionConstraints (C++/Python) - added PositionConstraints (C++/Python) - exposed fixedPoints from Python - added relevant C++/Python tests - removed a number of redundant "this->" in member functions - moved some getGrad() code into Utils::calcAngleBendGrad and Utils::calcTorsionGrad to avoid repeating the same code for constraints
52 lines
1.5 KiB
C++
52 lines
1.5 KiB
C++
//
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// Copyright (C) 2013 Paolo Tosco
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//
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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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#ifndef __RD_UFFPOSITIONCONSTRAINT_H__
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#define __RD_UFFPOSITIONCONSTRAINT_H__
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#include <iostream>
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#include <ForceField/Contrib.h>
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#include <Geometry/point.h>
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namespace ForceFields {
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namespace UFF {
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//! A position constraint of the type 0.5k * deltaX^2
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class PositionConstraintContrib : public ForceFieldContrib {
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public:
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PositionConstraintContrib() : d_atIdx(-1) {};
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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 idx index of the atom in the ForceField's positions
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\param minDispl minimum displacement
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\param maxDispl maximum displacement
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\param forceConst force constant
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*/
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PositionConstraintContrib(ForceField *owner,
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unsigned int idx, double maxDispl, double forceConst);
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~PositionConstraintContrib() {
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}
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double getEnergy(double *pos) const;
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void getGrad(double *pos, double *grad) const;
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private:
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int d_atIdx; //!< index of the restrained atom
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double d_maxDispl; //!< maximum allowed displacement
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RDGeom::Point3D d_pos0; //!< reference position
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double d_forceConstant; //!< force constant of the bond
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};
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}
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}
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#endif
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