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 #ifndef __RD_FFCONTRIB_H__
11 #define __RD_FFCONTRIB_H__
12 
13 namespace ForceFields {
14 class ForceField;
15 
16 //! abstract base class for contributions to ForceFields
18  public:
19  friend class ForceField;
20 
23  virtual ~ForceFieldContrib(){};
24 
25  //! returns our contribution to the energy of a position
26  virtual double getEnergy(double *pos) const = 0;
27 
28  //! calculates our contribution to the gradients of a position
29  virtual void getGrad(double *pos, double *grad) const = 0;
30 
31  //! return a copy
32  virtual ForceFieldContrib *copy() const = 0;
33 
34  protected:
35  ForceField *dp_forceField; //!< our owning ForceField
36 };
37 }
38 
39 #endif
ForceFieldContrib(ForceFields::ForceField *owner)
Definition: Contrib.h:22
abstract base class for contributions to ForceFields
Definition: Contrib.h:17
virtual double getEnergy(double *pos) const =0
returns our contribution to the energy of a position
ForceField * dp_forceField
our owning ForceField
Definition: Contrib.h:35
virtual ForceFieldContrib * copy() const =0
return a copy
A class to store forcefields and handle minimization.
Definition: ForceField.h:57
virtual void getGrad(double *pos, double *grad) const =0
calculates our contribution to the gradients of a position