shiftedForce.C
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25 
26 #include "shiftedForce.H"
28 
29 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
30 
31 namespace Foam
32 {
33 namespace energyScalingFunctions
34 {
35 
36 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
37 
38 defineTypeNameAndDebug(shiftedForce, 0);
39 
41 (
42  energyScalingFunction,
43  shiftedForce,
44  dictionary
45 );
46 
47 
48 // * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
49 
51 (
52  const word& name,
53  const dictionary& energyScalingFunctionProperties,
54  const pairPotential& pairPot
55 )
56 :
57  energyScalingFunction(name, energyScalingFunctionProperties, pairPot),
58  rCut_(pairPot.rCut()),
59  e_at_rCut_(pairPot.unscaledEnergy(rCut_)),
60  de_dr_at_rCut_(pairPot.energyDerivative(rCut_, false))
61 {}
62 
63 
64 // * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
65 
66 void shiftedForce::scaleEnergy(scalar& e, const scalar r) const
67 {
68  e -= ( e_at_rCut_ + de_dr_at_rCut_ * (r - rCut_) );
69 }
70 
71 
72 bool shiftedForce::read(const dictionary& energyScalingFunctionProperties)
73 {
74  energyScalingFunction::read(energyScalingFunctionProperties);
75 
76  return true;
77 }
78 
79 
80 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
81 
82 } // End namespace energyScalingFunctions
83 } // End namespace Foam
84 
85 // ************************************************************************* //
A list of keyword definitions, which are a keyword followed by any number of values (e...
Definition: dictionary.H:156
scalar energyDerivative(const scalar r, const bool scaledEnergyDerivative=true) const
defineTypeNameAndDebug(doubleSigmoid, 0)
Macros for easy insertion into run-time selection tables.
A class for handling words, derived from string.
Definition: word.H:59
bool read(const dictionary &energyScalingFunctionProperties)
Read dictionary.
Definition: shiftedForce.C:72
addToRunTimeSelectionTable(energyScalingFunction, doubleSigmoid, dictionary)
virtual bool read(const dictionary &energyScalingFunctionProperties)=0
Read energyScalingFunction dictionary.
virtual scalar unscaledEnergy(const scalar r) const =0
const doubleScalar e
Elementary charge.
Definition: doubleScalar.H:105
scalar rCut() const
void scaleEnergy(scalar &e, const scalar r) const
Definition: shiftedForce.C:66
shiftedForce(const word &name, const dictionary &energyScalingFunctionProperties, const pairPotential &pairPot)
Construct from components.
Definition: shiftedForce.C:51
Namespace for OpenFOAM.