1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
|
//
// 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_POSITIONCONSTRAINT_H
#define RD_POSITIONCONSTRAINT_H
#include "Contrib.h"
#include <Geometry/point.h>
namespace ForceFields {
//! A position constraint of the type 0.5k * deltaX^2
class RDKIT_FORCEFIELD_EXPORT PositionConstraintContrib
: public ForceFieldContrib {
public:
PositionConstraintContrib() {}
//! Constructor
/*!
\param owner pointer to the owning ForceField
\param idx index of the atom in the ForceField's positions
\param minDispl minimum displacement
\param maxDispl maximum displacement
\param forceConst force constant
*/
PositionConstraintContrib(ForceField *owner, unsigned int idx,
double maxDispl, double forceConst);
~PositionConstraintContrib() override = default;
double getEnergy(double *pos) const override;
void getGrad(double *pos, double *grad) const override;
PositionConstraintContrib *copy() const override {
return new PositionConstraintContrib(*this);
}
private:
int d_atIdx{-1}; //!< index of the restrained atom
double d_maxDispl; //!< maximum allowed displacement
RDGeom::Point3D d_pos0; //!< reference position
double d_forceConstant; //!< force constant of the bond
};
} // namespace ForceFields
#endif
|
