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82 lines
2.7 KiB
C++
82 lines
2.7 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_UFFINVERSION_H__
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#define __RD_UFFINVERSION_H__
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#include <ForceField/Contrib.h>
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#include <boost/tuple/tuple.hpp>
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#include <Geometry/point.h>
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namespace ForceFields {
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namespace UFF {
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class AtomicParams;
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//! The inversion term for the Universal Force Field
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class RDKIT_FORCEFIELD_EXPORT InversionContrib : public ForceFieldContrib {
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public:
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InversionContrib() {}
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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 at2AtomicNum atomic number for atom 2
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\param isCBoundToO boolean flag; true if atom 2 is sp2 carbon bound to
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sp2 oxygen
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*/
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InversionContrib(ForceField *owner, unsigned int idx1, unsigned int idx2,
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unsigned int idx3, unsigned int idx4, int at2AtomicNum,
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bool isCBoundToO, double oobForceScalingFactor = 1.0);
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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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InversionContrib *copy() const override {
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return new InversionContrib(*this);
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}
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private:
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int d_at1Idx{-1};
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int d_at2Idx{-1};
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int d_at3Idx{-1};
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int d_at4Idx{-1};
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double d_forceConstant, d_C0, d_C1, d_C2;
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};
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namespace Utils {
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//! calculates and returns the cosine of the Y angle in an improper torsion
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//! (see UFF paper, equation 19)
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RDKIT_FORCEFIELD_EXPORT double calculateCosY(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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//! calculates and returns the UFF force constant for an improper torsion
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/*!
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\param at2AtomicNum atomic number for atom 2
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\param isCBoundToO boolean flag; true if atom 2 is sp2 carbon bound to sp2
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oxygen
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\return the force constant
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*/
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RDKIT_FORCEFIELD_EXPORT boost::tuple<double, double, double, double>
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calcInversionCoefficientsAndForceConstant(int at2AtomicNum, bool isCBoundToO);
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} // namespace Utils
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} // namespace UFF
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} // namespace ForceFields
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#endif
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