src/lagrangian/molecularDynamics/potential/pairPotential/derived/maitlandSmith/maitlandSmith.H

   1 /*---------------------------------------------------------------------------*\
   2   =========                 |
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   7 -------------------------------------------------------------------------------
   8 License
   9     This file is part of OpenFOAM.
  10
  11     OpenFOAM is free software; you can redistribute it and/or modify it
  12     under the terms of the GNU General Public License as published by the
  13     Free Software Foundation; either version 2 of the License, or (at your
  14     option) any later version.
  15
  16     OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
  17     ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
  18     FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
  19     for more details.
  20
  21     You should have received a copy of the GNU General Public License
  22     along with OpenFOAM; if not, write to the Free Software Foundation,
  23     Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
  24
  25 Class
  26     Foam::pairPotentials::maitlandSmith
  27
  28 Description
  29     Foam::pairPotentials::maitlandSmith
  30
  31     From:
  32     @verbatim
  33         @ARTICLE{MA_Maitland_Smith,
  34         author = {{Maitland}, G.~C. and {Smith}, E.~B.},
  35         title = {A simplified representation of intermolecular potential energy},
  36         journal = {Chemical Physics Letters},
  37         year = 1973,
  38         month = oct,
  39         volume = 22,
  40         pages = {443-446},
  41         adsurl = {http://adsabs.harvard.edu/abs/1973CPL....22..443M},
  42         adsnote = {Provided by the SAO/NASA Astrophysics Data System}
  43         }
  44     @endverbatim
  45
  46     Parameters for other monoatomics from:
  47     @verbatim
  48         @BOOK{MD_Maitland_Rigby_Smith_Wakeham,
  49         AUTHOR =       {Geoffrey C. Maitland and Maurice Rigby and E. Brian Smith and William A. Wakeham},
  50         TITLE =        {Intermolecular Forces: Their Origin and Determination},
  51         PUBLISHER =    {Oxford University Press},
  52         YEAR =         {1981}
  53         }
  54     @endverbatim
  55
  56 SourceFiles
  57     maitlandSmith.C
  58
  59 \*---------------------------------------------------------------------------*/
  60
  61 #ifndef maitlandSmith_H
  62 #define maitlandSmith_H
  63
  64 #include "pairPotential.H"
  65
  66 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
  67
  68 namespace Foam
  69 {
  70
  71 namespace pairPotentials
  72 {
  73
  74 /*---------------------------------------------------------------------------*\
  75                        Class maitlandSmith Declaration
  76 \*---------------------------------------------------------------------------*/
  77
  78 class maitlandSmith
  79 :
  80     public pairPotential
  81 {
  82     // Private data
  83
  84         dictionary maitlandSmithCoeffs_;
  85
  86         scalar m_;
  87         scalar gamma_;
  88         scalar rm_;
  89         scalar epsilon_;
  90
  91
  92 public:
  93
  94     //- Runtime type information
  95     TypeName("maitlandSmith");
  96
  97
  98     // Constructors
  99
 100         //- Construct from components
 101         maitlandSmith
 102         (
 103             const word& name,
 104             const dictionary& pairPotentialProperties
 105         );
 106
 107
 108     // Destructor
 109
 110         ~maitlandSmith()
 111         {}
 112
 113
 114     // Member Functions
 115
 116         scalar unscaledEnergy(const scalar r) const;
 117
 118         //- Read dictionary
 119         bool read(const dictionary& pairPotentialProperties);
 120 };
 121
 122
 123 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 124
 125 } // End namespace pairPotentials
 126 } // End namespace Foam
 127
 128 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 129
 130 #endif
 131
 132 // ************************************************************************* //