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86 lines
3.1 KiB
C++
86 lines
3.1 KiB
C++
//
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// Copyright (C) 2013-2025 Paolo Tosco and other RDKit contributors
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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_MMFFTORSIONANGLE_H
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#define RD_MMFFTORSIONANGLE_H
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#include <ForceField/Contrib.h>
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#include <cstdint>
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#include <tuple>
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#include <vector>
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namespace RDGeom {
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class Point3D;
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}
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namespace ForceFields {
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namespace MMFF {
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class MMFFTor;
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//! the torsion term for MMFF
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class RDKIT_FORCEFIELD_EXPORT TorsionAngleContrib : public ForceFieldContrib {
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public:
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TorsionAngleContrib() {}
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//! Constructor
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TorsionAngleContrib(ForceField *owner);
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/*!
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Adds a torsion term to the force field contrib.
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The torsion is between atom1 - atom2 - atom3 - atom4
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(i.e the angle between bond atom1-atom2 and bond atom3-atom4
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while looking down bond atom2-atom3)
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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 torsionType MMFF type of the torsional bond between atoms 2 and 3
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*/
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void addTerm(unsigned int idx1, unsigned int idx2, unsigned int idx3,
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unsigned int idx4, const MMFFTor *mmffTorParams);
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double getEnergy(double *pos) const override;
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void getGrad(double *pos, double *grad) const override;
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TorsionAngleContrib *copy() const override {
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return new TorsionAngleContrib(*this);
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}
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private:
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std::vector<int16_t> d_at1Idx;
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std::vector<int16_t> d_at2Idx;
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std::vector<int16_t> d_at3Idx;
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std::vector<int16_t> d_at4Idx;
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std::vector<double> d_V1;
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std::vector<double> d_V2;
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std::vector<double> d_V3;
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};
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namespace Utils {
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//! calculates and returns the cosine of a torsion angle
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RDKIT_FORCEFIELD_EXPORT double calcTorsionCosPhi(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 3-tuple of a torsion angle force constants
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RDKIT_FORCEFIELD_EXPORT std::tuple<double, double, double>
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calcTorsionForceConstant(const MMFFTor *mmffTorParams);
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//! calculates and returns the torsional MMFF energy
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RDKIT_FORCEFIELD_EXPORT double calcTorsionEnergy(const double V1,
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const double V2,
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const double V3,
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const double cosPhi);
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RDKIT_FORCEFIELD_EXPORT void calcTorsionGrad(RDGeom::Point3D *r,
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RDGeom::Point3D *t, double *d,
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double **g, double &sinTerm,
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double &cosPhi);
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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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