lennardJones.C
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25 
26 #include "lennardJones.H"
28 
29 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
30 
31 namespace Foam
32 {
33 namespace pairPotentials
34 {
35 
36 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
37 
39 
41 (
45 );
46 
47 
48 // * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
49 
51 (
52  const word& name,
53  const dictionary& pairPotentialProperties
54 )
55 :
56  pairPotential(name, pairPotentialProperties),
57  lennardJonesCoeffs_(pairPotentialProperties.subDict(typeName + "Coeffs")),
58  sigma_(lennardJonesCoeffs_.template lookup<scalar>("sigma")),
59  epsilon_(lennardJonesCoeffs_.template lookup<scalar>("epsilon"))
60 {
62 }
63 
64 
65 // * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
66 
67 scalar lennardJones::unscaledEnergy(const scalar r) const
68 {
69  // (rIJ/sigma)^-2
70  scalar ir2 = (sigma_/r)*(sigma_/r);
71 
72  // (rIJ/sigma)^-6
73  scalar ir6 = ir2*ir2*ir2;
74 
75  return 4.0 * epsilon_*(ir6*(ir6 - 1.0));
76 }
77 
78 
79 bool lennardJones::read(const dictionary& pairPotentialProperties)
80 {
82 
83  lennardJonesCoeffs_ = pairPotentialProperties.subDict(typeName + "Coeffs");
84 
85  lennardJonesCoeffs_.lookup("sigma") >> sigma_;
86  lennardJonesCoeffs_.lookup("epsilon") >> epsilon_;
87 
88  return true;
89 }
90 
91 
92 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
93 
94 } // End namespace pairPotentials
95 } // End namespace Foam
96 
97 // ************************************************************************* //
Macros for easy insertion into run-time selection tables.
A list of keyword definitions, which are a keyword followed by any number of values (e....
Definition: dictionary.H:162
ITstream & lookup(const word &, bool recursive=false, bool patternMatch=true) const
Find and return an entry data stream.
Definition: dictionary.C:710
const dictionary & subDict(const word &) const
Find and return a sub-dictionary.
Definition: dictionary.C:843
virtual bool read(const dictionary &pairPotentialProperties)=0
Read pairPotential dictionary.
const dictionary & pairPotentialProperties() const
bool read(const dictionary &pairPotentialProperties)
Read dictionary.
Definition: lennardJones.C:79
scalar unscaledEnergy(const scalar r) const
Definition: lennardJones.C:67
lennardJones(const word &name, const dictionary &pairPotentialProperties)
Construct from components.
Definition: lennardJones.C:51
A class for handling words, derived from string.
Definition: word.H:62
defineTypeNameAndDebug(azizChen, 0)
addToRunTimeSelectionTable(pairPotential, azizChen, dictionary)
Namespace for OpenFOAM.
word name(const bool)
Return a word representation of a bool.
Definition: boolIO.C:39