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67 lines
2.4 KiB
C++
67 lines
2.4 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_UFFTORSIONCONSTRAINT_H__
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#define __RD_UFFTORSIONCONSTRAINT_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 UFF {
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//! A dihedral angle range constraint modelled after a TorsionContrib
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class RDKIT_FORCEFIELD_EXPORT TorsionConstraintContrib
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: public ForceFieldContrib {
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public:
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TorsionConstraintContrib()
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: d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-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 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 idx4 index of atom4 in the ForceField's positions
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\param minDihedralDeg minimum dihedral angle
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\param maxDihedralDeg maximum dihedral angle
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\param forceConst force Constant
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*/
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TorsionConstraintContrib(ForceField *owner, unsigned int idx1,
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unsigned int idx2, unsigned int idx3,
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unsigned int idx4, double minDihedralDeg,
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double maxDihedralDeg, double forceConst);
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TorsionConstraintContrib(ForceField *owner, unsigned int idx1,
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unsigned int idx2, unsigned int idx3,
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unsigned int idx4, bool relative,
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double minDihedralDeg, double maxDihedralDeg,
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double forceConst);
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~TorsionConstraintContrib() {}
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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 TorsionConstraintContrib *copy() const {
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return new TorsionConstraintContrib(*this);
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};
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private:
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int d_at1Idx, d_at2Idx, d_at3Idx,
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d_at4Idx; //!< indices of atoms forming the dihedral angle
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double d_minDihedralDeg,
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d_maxDihedralDeg; //!< rest amplitudes of the dihedral angle
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double d_forceConstant; //!< force constant of the angle constraint
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};
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} // namespace UFF
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} // namespace ForceFields
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#endif
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