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71 lines
2.2 KiB
C++
71 lines
2.2 KiB
C++
//
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// Copyright (C) 2015 Sereina Riniker 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_TORSIONANGLEM6_H
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#define RD_TORSIONANGLEM6_H
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#include <ForceField/Contrib.h>
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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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class ForceField;
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class ForceFieldContrib;
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} // namespace ForceFields
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namespace ForceFields {
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namespace CrystalFF {
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//! the torsion term for multiplicity m = 1 - 6
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class RDKIT_FORCEFIELDHELPERS_EXPORT TorsionAngleContribM6
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: public ForceFields::ForceFieldContrib {
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public:
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TorsionAngleContribM6() {}
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//! Constructor
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/*!
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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 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 V list of 6 force constants
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\param signs list of 6 signs (+1 or -1)
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*/
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TorsionAngleContribM6(ForceFields::ForceField *owner, unsigned int idx1,
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unsigned int idx2, unsigned int idx3, unsigned int idx4,
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std::vector<double> V, std::vector<int> signs);
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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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TorsionAngleContribM6 *copy() const override {
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return new TorsionAngleContribM6(*this);
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}
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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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std::vector<double> d_V;
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std::vector<int> d_sign;
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};
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//! calculates and returns the torsional energy
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RDKIT_FORCEFIELDHELPERS_EXPORT double calcTorsionEnergyM6(
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const std::vector<double> &V, const std::vector<int> &signs,
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const double cosPhi);
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} // namespace CrystalFF
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} // namespace ForceFields
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#endif
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