RDKit
Open-source cheminformatics and machine learning.
DistViolationContrib.h
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1 //
2 // Copyright (C) 2004-2006 Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #include <RDGeneral/export.h>
11 #ifndef __RD_DISTVIOLATIONCONTRIB_H__
12 #define __RD_DISTVIOLATIONCONTRIB_H__
13 
14 #include <ForceField/Contrib.h>
15 
16 namespace DistGeom {
17 //! A term to capture the violation of the upper and lower bounds by
18 //! distance between two points
21  public:
23  : d_end1Idx(0), d_end2Idx(0), d_ub(1000.0), d_lb(0.0), d_weight(1.0){};
24 
25  //! Constructor
26  /*!
27  \param owner pointer to the owning ForceField
28  \param idx1 index of end1 in the ForceField's positions
29  \param idx2 index of end2 in the ForceField's positions
30  \param ub Upper bound on the distance
31  \param lb Lower bound on the distance
32  \param weight optional weight for this contribution
33  */
34  DistViolationContrib(ForceFields::ForceField *owner, unsigned int idx1,
35  unsigned int idx2, double ub, double lb,
36  double weight = 1.0);
37 
38  double getEnergy(double *pos) const;
39 
40  void getGrad(double *pos, double *grad) const;
41  virtual DistViolationContrib *copy() const {
42  return new DistViolationContrib(*this);
43  };
44 
45  private:
46  unsigned int d_end1Idx, d_end2Idx; //!< indices of end points
47  double d_ub; //!< upper bound on the distance between d_end1Idx,d_end2Idx
48  double d_lb; //!< lower bound on the distance between d_end1Idx,d_end2Idx
49  double d_weight; //!< used to adjust relative contribution weights
50 };
51 } // namespace DistGeom
52 
53 #endif
RDKIT_DISTGEOMETRY_EXPORT
#define RDKIT_DISTGEOMETRY_EXPORT
Definition: export.h:164
DistGeom::DistViolationContrib::DistViolationContrib
DistViolationContrib()
Definition: DistViolationContrib.h:22
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition: ForceField.h:79
ForceFields::ForceFieldContrib
abstract base class for contributions to ForceFields
Definition: Contrib.h:18
DistGeom::DistViolationContrib
Definition: DistViolationContrib.h:19
DistGeom::DistViolationContrib::copy
virtual DistViolationContrib * copy() const
return a copy
Definition: DistViolationContrib.h:41
Contrib.h
DistGeom
Definition: BoundsMatrix.h:20
export.h