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
42 lines
1.3 KiB
C++
42 lines
1.3 KiB
C++
//
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// Copyright (C) 2013-2024 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_UFFUTILS_H
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#define RD_UFFUTILS_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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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 std::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 |