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Comparing branches/development/src/rnemd/RNEMDParameters.cpp (file contents):
Revision 1731 by gezelter, Thu May 31 12:25:30 2012 UTC vs.
Revision 1854 by gezelter, Thu Mar 28 20:54:06 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 49 | Line 49 | namespace OpenMD {
49   namespace OpenMD {
50    RNEMDParameters::RNEMDParameters() {
51      DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false);
52 –    DefineOptionalParameterWithDefaultValue(ExchangeTime, "exchangeTime", 100.0);
53 –    DefineOptionalParameterWithDefaultValue(Nbins, "nBins", 16);
54 –    DefineOptionalParameterWithDefaultValue(LogWidth, "logWidth", 16);
55 –    DefineOptionalParameterWithDefaultValue(ExchangeType, "exchangeType", "KineticScale");
56 –    DefineOptionalParameterWithDefaultValue(TargetFlux, "targetFlux", 0.0);
57 –    DefineOptionalParameterWithDefaultValue(TargetJzKE, "targetJzKE", 0.0);
58 –    DefineOptionalParameterWithDefaultValue(TargetJzpx, "targetJzpx", 0.0);
59 –    DefineOptionalParameterWithDefaultValue(TargetJzpy, "targetJzpy", 0.0);
60 –    DefineOptionalParameterWithDefaultValue(TargetJzpz, "targetJzpz", 0.0);
52      DefineOptionalParameterWithDefaultValue(ObjectSelection, "objectSelection", "select all");
53 <    DefineOptionalParameterWithDefaultValue(BinShift, "binShift", false);
54 <    DefineOptionalParameterWithDefaultValue(OutputTemperature, "outputTemperature", false);
55 <    DefineOptionalParameterWithDefaultValue(OutputVx, "outputVx", false);
56 <    DefineOptionalParameterWithDefaultValue(OutputVy, "outputVy", false);
57 <    DefineOptionalParameterWithDefaultValue(OutputDen, "outputDen", false);
58 <    DefineOptionalParameterWithDefaultValue(OutputAh, "outputAh", false);
59 <    DefineOptionalParameterWithDefaultValue(OutputVz, "outputVz", false);  
60 <    DefineOptionalParameterWithDefaultValue(OutputXyzTemperature, "outputXyzTemperature", false);
61 <    DefineOptionalParameterWithDefaultValue(OutputRotTemperature, "outputRotTemperature", false);
53 >    DefineOptionalParameterWithDefaultValue(Method, "method", "VSS");
54 >    DefineOptionalParameter(FluxType, "fluxType");
55 >
56 >    DefineOptionalParameterWithDefaultValue(ExchangeTime, "exchangeTime", 100.0);
57 >    DefineOptionalParameter(KineticFlux, "kineticFlux");
58 >    DefineOptionalParameter(MomentumFlux, "momentumFlux");
59 >    DefineOptionalParameter(MomentumFluxVector, "momentumFluxVector");
60 >    DefineOptionalParameter(AngularMomentumFlux, "angularMomentumFlux");
61 >    DefineOptionalParameter(AngularMomentumFluxVector,
62 >                            "angularMomentumFluxVector");    
63 >    DefineOptionalParameter(SlabWidth, "slabWidth");
64 >    DefineOptionalParameter(SlabACenter, "slabAcenter");
65 >    DefineOptionalParameter(SlabBCenter, "slabBcenter");
66 >    DefineOptionalParameter(SphereARadius, "sphereAradius");
67 >    DefineOptionalParameter(SphereBRadius, "sphereBradius");    
68 >    DefineOptionalParameter(SelectionA, "selectionA");
69 >    DefineOptionalParameter(SelectionB, "selectionB");
70 >    DefineOptionalParameter(CoordinateOrigin, "coordinateOrigin");
71 >    DefineOptionalParameter(OutputFileName, "outputFileName");
72 >    DefineOptionalParameterWithDefaultValue(OutputBins, "outputBins", 20);
73 >    DefineOptionalParameterWithDefaultValue(OutputBinWidth, "outputBinWidth", 2.0);
74 >    DefineOptionalParameter(OutputFields, "outputFields");
75    }
76    
77    RNEMDParameters::~RNEMDParameters() {    
# Line 75 | Line 79 | namespace OpenMD {
79    
80    void RNEMDParameters::validate() {
81      CheckParameter(ExchangeTime, isPositive());
82 <    CheckParameter(Nbins, isPositive() && isEven());
83 <    CheckParameter(ExchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("KineticScaleVAM") || isEqualIgnoreCase("KineticScaleAM") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale") || isEqualIgnoreCase("ShiftScaleV") || isEqualIgnoreCase("ShiftScaleVAM"));
82 >    CheckParameter(OutputBins, isPositive());
83 >    CheckParameter(OutputBinWidth, isPositive());
84 >    CheckParameter(Method,
85 >                   isEqualIgnoreCase("swap") ||  
86 >                   isEqualIgnoreCase("NIVS")  ||
87 >                   isEqualIgnoreCase("VSS"));
88 >    CheckParameter(FluxType,
89 >                   isEqualIgnoreCase("KE") ||
90 >                   isEqualIgnoreCase("Px") ||
91 >                   isEqualIgnoreCase("Py") ||
92 >                   isEqualIgnoreCase("Pz") ||
93 >                   isEqualIgnoreCase("Lx") ||
94 >                   isEqualIgnoreCase("Ly") ||
95 >                   isEqualIgnoreCase("Lz") ||
96 >                   isEqualIgnoreCase("Pvector") ||
97 >                   isEqualIgnoreCase("Lvector") ||
98 >                   isEqualIgnoreCase("KE+Px") ||
99 >                   isEqualIgnoreCase("KE+Py") ||
100 >                   isEqualIgnoreCase("KE+Lx") ||
101 >                   isEqualIgnoreCase("KE+Ly") ||
102 >                   isEqualIgnoreCase("KE+Lz") ||
103 >                   isEqualIgnoreCase("KE+Pvector") ||
104 >                   isEqualIgnoreCase("KE+Lvector")
105 >                   );
106    }
107    
108   }

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