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ForceField/UFF/Utils.h
Go to the documentation of this file.
//
// Copyright (C) 2013-2024 Paolo Tosco and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef RD_UFFUTILS_H
#define RD_UFFUTILS_H
#include <tuple>
#include <Geometry/point.h>
namespace ForceFields {
namespace UFF {
namespace Utils {
//! calculates and returns the cosine of the Y angle in an improper torsion
//! (see UFF paper, equation 19)
RDKIT_FORCEFIELD_EXPORT double calculateCosY(const RDGeom::Point3D &iPoint,
const RDGeom::Point3D &jPoint,
const RDGeom::Point3D &kPoint,
const RDGeom::Point3D &lPoint);
//! calculates and returns the UFF force constant for an improper torsion
/*!
\param at2AtomicNum atomic number for atom 2
\param isCBoundToO boolean flag; true if atom 2 is sp2 carbon bound to sp2
oxygen
\return the force constant
*/
RDKIT_FORCEFIELD_EXPORT std::tuple<double, double, double, double>
calcInversionCoefficientsAndForceConstant(int at2AtomicNum, bool isCBoundToO);
} // namespace Utils
} // namespace UFF
} // namespace ForceFields
#endif
RDGeom::Point3D
Definition point.h:53
export.h
RDKIT_FORCEFIELD_EXPORT
#define RDKIT_FORCEFIELD_EXPORT
Definition export.h:201
ForceFields::UFF::Utils
Definition UFF/AngleBend.h:68
ForceFields::UFF::Utils::calcInversionCoefficientsAndForceConstant
RDKIT_FORCEFIELD_EXPORT std::tuple< double, double, double, double > calcInversionCoefficientsAndForceConstant(int at2AtomicNum, bool isCBoundToO)
calculates and returns the UFF force constant for an improper torsion
ForceFields::UFF::Utils::calculateCosY
RDKIT_FORCEFIELD_EXPORT double calculateCosY(const RDGeom::Point3D &iPoint, const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint, const RDGeom::Point3D &lPoint)
ForceFields::UFF
Definition UFF/AtomTyper.h:19
ForceFields
Definition TorsionAngleContribs.h:21
point.h