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66 lines
2.3 KiB
C++
66 lines
2.3 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_MMFFOopBend_H__
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#define __RD_MMFFOopBend_H__
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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 MMFF {
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class MMFFOop;
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//! the out-of-plane term for MMFF
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class RDKIT_FORCEFIELD_EXPORT OopBendContrib : public ForceFieldContrib {
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public:
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OopBendContrib() {}
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//! Constructor
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/*!
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The Wilson angle is between the vector formed by atom2-atom4
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and the angle formed by atom1-atom2-atom3
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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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*/
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OopBendContrib(ForceField *owner, unsigned int idx1, unsigned int idx2,
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unsigned int idx3, unsigned int idx4,
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const MMFFOop *mmffOopParams);
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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 OopBendContrib *copy() const { return new OopBendContrib(*this); }
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private:
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int d_at1Idx{-1}, d_at2Idx{-1}, d_at3Idx{-1}, d_at4Idx{-1};
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double d_koop;
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};
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namespace Utils {
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//! calculates and returns the Wilson angle (in degrees)
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RDKIT_FORCEFIELD_EXPORT double calcOopChi(const RDGeom::Point3D &iPoint,
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const RDGeom::Point3D &jPoint,
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const RDGeom::Point3D &kPoint,
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const RDGeom::Point3D &lPoint);
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//! returns the out-of-plane force constant koop
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RDKIT_FORCEFIELD_EXPORT double calcOopBendForceConstant(
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const MMFFOop *mmffOopParams);
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//! calculates and returns the out-of-plane MMFF energy
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RDKIT_FORCEFIELD_EXPORT double calcOopBendEnergy(const double chi,
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const double koop);
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} // namespace Utils
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} // namespace MMFF
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} // namespace ForceFields
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#endif
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