RDKit: Contrib.h Source File

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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
17 class ForceFieldContrib {
18 public:
19 friend class ForceField;
20
21 ForceFieldContrib() : dp_forceField(0){};
22 ForceFieldContrib(ForceFields::ForceField *owner) : dp_forceField(owner){};
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
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib(ForceFields::ForceField *owner)
Definition: Contrib.h:22
ForceFields::ForceFieldContrib
abstract base class for contributions to ForceFields
Definition: Contrib.h:17
ForceFields::ForceFieldContrib::getEnergy
virtual double getEnergy(double *pos) const =0
returns our contribution to the energy of a position
ForceFields::ForceFieldContrib::dp_forceField
ForceField * dp_forceField
our owning ForceField
Definition: Contrib.h:35
ForceFields::ForceFieldContrib::copy
virtual ForceFieldContrib * copy() const =0
return a copy
ForceFields
Definition: TorsionAngleM6.h:23
ForceFields::ForceFieldContrib::ForceFieldContrib
ForceFieldContrib()
Definition: Contrib.h:21
ForceFields::ForceField
A class to store forcefields and handle minimization.
Definition: ForceField.h:56
ForceFields::ForceFieldContrib::~ForceFieldContrib
virtual ~ForceFieldContrib()
Definition: Contrib.h:23
ForceFields::ForceFieldContrib::getGrad
virtual void getGrad(double *pos, double *grad) const =0
calculates our contribution to the gradients of a position