maitlandSmith.H
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23 
24 Class
25  Foam::pairPotentials::maitlandSmith
26 
27 Description
28 
29  Reference:
30  \verbatim
31  Maitland, G. C., & Smith, E. B. (1973).
32  A simplified representation of intermolecular potential energy.
33  Chemical Physics Letters, 22(3), 443-446.
34  \endverbatim
35 
36  Parameters for other monoatomics from:
37  \verbatim
38  Maitland, G. C., Rigby, M., Smith, E., Wakeham, W. (1981).
39  Intermolecular forces: Their origin and determination.
40  Oxford: Clarendon Press.
41  \endverbatim
42 
43 SourceFiles
44  maitlandSmith.C
45 
46 \*---------------------------------------------------------------------------*/
47 
48 #ifndef maitlandSmith_H
49 #define maitlandSmith_H
50 
51 #include "pairPotential.H"
52 
53 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
54 
55 namespace Foam
56 {
57 
58 namespace pairPotentials
59 {
60 
61 /*---------------------------------------------------------------------------*\
62  Class maitlandSmith Declaration
63 \*---------------------------------------------------------------------------*/
64 
65 class maitlandSmith
66 :
67  public pairPotential
68 {
69  // Private data
70 
71  dictionary maitlandSmithCoeffs_;
72 
73  scalar m_;
74  scalar gamma_;
75  scalar rm_;
76  scalar epsilon_;
77 
78 
79 public:
80 
81  //- Runtime type information
82  TypeName("maitlandSmith");
83 
84 
85  // Constructors
86 
87  //- Construct from components
89  (
90  const word& name,
92  );
93 
94 
95  //- Destructor
97  {}
98 
99 
100  // Member Functions
101 
102  scalar unscaledEnergy(const scalar r) const;
103 
104  //- Read dictionary
105  bool read(const dictionary& pairPotentialProperties);
106 };
107 
108 
109 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
110 
111 } // End namespace pairPotentials
112 } // End namespace Foam
113 
114 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
115 
116 #endif
117 
118 // ************************************************************************* //
A list of keyword definitions, which are a keyword followed by any number of values (e...
Definition: dictionary.H:137
TypeName("maitlandSmith")
Runtime type information.
A class for handling words, derived from string.
Definition: word.H:59
const dictionary & pairPotentialProperties() const
word name(const complex &)
Return a string representation of a complex.
Definition: complex.C:47
maitlandSmith(const word &name, const dictionary &pairPotentialProperties)
Construct from components.
Definition: maitlandSmith.C:51
bool read(const dictionary &pairPotentialProperties)
Read dictionary.
Definition: maitlandSmith.C:81
Namespace for OpenFOAM.
scalar unscaledEnergy(const scalar r) const
Definition: maitlandSmith.C:69