mirror of
https://github.com/rdkit/rdkit.git
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a45d4d9857
* add angles and distances * add Inversions * add torsiona angle contribs * use new contribs in test * use new inversion and torsion contribs in dg * use new distance contribs in dg * use new angle constraints in dg * use new constraints in FF tests * update docstrings * remove unused import * include new contribs * cleanup includes * make changes requested by @greglandrum * use std::move instead of release
58 lines
1.8 KiB
C++
58 lines
1.8 KiB
C++
//
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// Copyright (C) 2013 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_UFFINVERSION_H
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#define RD_UFFINVERSION_H
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#include <ForceField/Contrib.h>
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#include <tuple>
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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 UFF
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} // namespace ForceFields
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#endif
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