RDKit
Open-source cheminformatics and machine learning.
Contrib.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_FFCONTRIB_H__
12 #define __RD_FFCONTRIB_H__
13 
14 namespace ForceFields {
15 class ForceField;
16 
17 //! abstract base class for contributions to ForceFields
19  public:
20  friend class ForceField;
21 
23  ForceFieldContrib(ForceFields::ForceField *owner) : dp_forceField(owner) {}
24  virtual ~ForceFieldContrib() {}
25 
26  //! returns our contribution to the energy of a position
27  virtual double getEnergy(double *pos) const = 0;
28 
29  //! calculates our contribution to the gradients of a position
30  virtual void getGrad(double *pos, double *grad) const = 0;
31 
32  //! return a copy
33  virtual ForceFieldContrib *copy() const = 0;
34 
35  protected:
36  ForceField *dp_forceField{nullptr}; //!< our owning ForceField
37 };
38 } // namespace ForceFields
39 
40 #endif
abstract base class for contributions to ForceFields
Definition: Contrib.h:18
virtual double getEnergy(double *pos) const =0
returns our contribution to the energy of a position
ForceFieldContrib(ForceFields::ForceField *owner)
Definition: Contrib.h:23
virtual ForceFieldContrib * copy() const =0
return a copy
virtual void getGrad(double *pos, double *grad) const =0
calculates our contribution to the gradients of a position
A class to store forcefields and handle minimization.
Definition: ForceField.h:79
#define RDKIT_FORCEFIELD_EXPORT
Definition: export.h:185