mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
e1cd9f68c5
* move distance constraint to forcefield * move position and torsion constraint to force field, also remove some unused includes * sorting includes * add missing files
68 lines
2.6 KiB
C++
68 lines
2.6 KiB
C++
//
|
|
// Copyright (C) 2013 Paolo Tosco
|
|
//
|
|
// Copyright (C) 2004-2006 Rational Discovery LLC
|
|
//
|
|
// @@ 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_TORSIONCONSTRAINT_H
|
|
#define RD_TORSIONCONSTRAINT_H
|
|
#include "Contrib.h"
|
|
|
|
namespace ForceFields {
|
|
|
|
//! A dihedral angle range constraint modelled after a TorsionContrib
|
|
class RDKIT_FORCEFIELD_EXPORT TorsionConstraintContrib
|
|
: public ForceFieldContrib {
|
|
public:
|
|
TorsionConstraintContrib() {}
|
|
//! Constructor
|
|
/*!
|
|
\param owner pointer to the owning ForceField
|
|
\param idx1 index of atom1 in the ForceField's positions
|
|
\param idx2 index of atom2 in the ForceField's positions
|
|
\param idx3 index of atom3 in the ForceField's positions
|
|
\param idx4 index of atom4 in the ForceField's positions
|
|
\param minDihedralDeg minimum dihedral angle
|
|
\param maxDihedralDeg maximum dihedral angle
|
|
\param forceConst force Constant
|
|
|
|
*/
|
|
TorsionConstraintContrib(ForceField *owner, unsigned int idx1,
|
|
unsigned int idx2, unsigned int idx3,
|
|
unsigned int idx4, double minDihedralDeg,
|
|
double maxDihedralDeg, double forceConst);
|
|
TorsionConstraintContrib(ForceField *owner, unsigned int idx1,
|
|
unsigned int idx2, unsigned int idx3,
|
|
unsigned int idx4, bool relative,
|
|
double minDihedralDeg, double maxDihedralDeg,
|
|
double forceConst);
|
|
|
|
~TorsionConstraintContrib() override = default;
|
|
double getEnergy(double *pos) const override;
|
|
|
|
void getGrad(double *pos, double *grad) const override;
|
|
TorsionConstraintContrib *copy() const override {
|
|
return new TorsionConstraintContrib(*this);
|
|
}
|
|
|
|
private:
|
|
void setParameters(ForceField *owner, unsigned int idx1, unsigned int idx2,
|
|
unsigned int idx3, unsigned int idx4,
|
|
double minDihedralDeg, double maxDihedralDeg,
|
|
double forceConst);
|
|
double computeDihedralTerm(double dihedral) const;
|
|
int d_at1Idx{-1}, d_at2Idx{-1}, d_at3Idx{-1},
|
|
d_at4Idx{-1}; //!< indices of atoms forming the dihedral angle
|
|
double d_minDihedralDeg,
|
|
d_maxDihedralDeg; //!< rest amplitudes of the dihedral angle
|
|
double d_forceConstant; //!< force constant of the angle constraint
|
|
};
|
|
} // namespace ForceFields
|
|
#endif
|