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EnergyCalculation.hh
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1 
2 #ifndef GGL_CHEM_ENERGYCALCULATIONCONSTANTS_HH_
3 #define GGL_CHEM_ENERGYCALCULATIONCONSTANTS_HH_
4 
5 #include "ggl/chem/Molecule.hh"
6 #include "ggl/chem/EnergyCalculationConstants.hh"
7 
8 namespace ggl {
9 namespace chem {
10 
11 
12 
13  /*! @brief Interface molecule energy calculation
14  *
15  * General interface for the prediction of a molecule's energy
16  * in kcal/mol units.
17  *
18  */
19  class EnergyCalculation {
20 
21  public:
22 
23  //! construction
24  EnergyCalculation()
25  {}
26 
27  //! destruction
28  virtual ~EnergyCalculation()
29  {}
30 
31 
32  /*!
33  * Abstract function that computes the energy estimate in "kcal/mol"
34  * of a given molecule.
35  *
36  * @param mol the molecule to be analyzed
37  * @return an estimate of its energy in kcal/mol
38  */
39  virtual
40  double
41  getEnergy( const Molecule & mol ) const = 0;
42 
43 
44  };
45 
46 } // namespace chem
47 } // namespace ggl
48 
49 #endif /* GGL_CHEM_ENERGYCALCULATIONCONSTANTS_HH_ */