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c9199cf1da
* add test export heder to gitignore * define export macros in separate file * install new header * patch GA with the new macros * fix struct declarations * fix conformerparser exports * fix MolSGroupParsing ParseV3000Array export * fix java wrappers * export exceptions * remove duplicated exports * Build RDGeneral exceptions into lib * export queries, only for *nix * fix RingDecomposerLib header manipulation * fix CIP labeler test issues
64 lines
2.1 KiB
C++
64 lines
2.1 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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#include <RDGeneral/export.h>
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#ifndef __RD_MMFFANGLECONSTRAINT_H__
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#define __RD_MMFFANGLECONSTRAINT_H__
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#include <iostream>
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#include <ForceField/Contrib.h>
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namespace ForceFields {
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namespace MMFF {
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//! An angle range constraint modelled after a AngleBendContrib
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class RDKIT_FORCEFIELD_EXPORT AngleConstraintContrib
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: public ForceFieldContrib {
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public:
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AngleConstraintContrib(){};
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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 atom1 in the ForceField's positions
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\param idx2 index of atom2 in the ForceField's positions
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\param idx3 index of atom3 in the ForceField's positions
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\param minAngle minimum angle
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\param maxAngle maximum angle
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\param forceConst force Constant
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*/
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AngleConstraintContrib(ForceField *owner, unsigned int idx1,
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unsigned int idx2, unsigned int idx3,
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double minAngleDeg, double maxAngleDeg,
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double forceConst);
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AngleConstraintContrib(ForceField *owner, unsigned int idx1,
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unsigned int idx2, unsigned int idx3, bool relative,
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double minAngleDeg, double maxAngleDeg,
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double forceConst);
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~AngleConstraintContrib() {}
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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 AngleConstraintContrib *copy() const {
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return new AngleConstraintContrib(*this);
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};
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private:
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int d_at1Idx{-1}, d_at2Idx{-1},
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d_at3Idx{-1}; //!< indices of atoms forming the angle
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double d_minAngleDeg, d_maxAngleDeg; //!< rest amplitudes of the angle
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double d_forceConstant; //!< force constant of the angle constraint
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};
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} // namespace MMFF
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} // namespace ForceFields
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#endif
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