| Geant4 Cross Reference |
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25 //
26
27 #include "G4MoleculeTableMessenger.hh"
28 #include "G4UIcmdWithAString.hh"
29 #include <G4SystemOfUnits.hh>
30 #include <G4UIcmdWithoutParameter.hh>
31 #include "G4MoleculeTable.hh"
32 #include "G4MoleculeDefinition.hh"
33 #include "G4MolecularConfiguration.hh"
34 #include "G4ParticleTable.hh"
35 //------------------------------------------------------------------------------
36
37 G4MoleculeTableMessenger::G4MoleculeTableMessenger()
38 :
39 fpPrintTable(new G4UIcmdWithoutParameter("/chem/PrintSpeciesTable", this))
40 , fpSpecies(new G4UIcmdWithAString("/chem/species", this))
41 {}
42
43 G4MoleculeTableMessenger::~G4MoleculeTableMessenger() = default;
44
45 //------------------------------------------------------------------------------
46 void G4MoleculeTableMessenger::SetNewValue(G4UIcommand* command,
47 G4String newValue)
48 {
49 if(command == fpPrintTable.get())
50 {
51 G4MolecularConfiguration::PrintAll();
52 }
53 if(command == fpSpecies.get())
54 {
55 std::istringstream iss(newValue);
56
57 G4String speciesName;
58 iss >> speciesName;
59
60 G4String marker;
61 iss >> marker; // must be [
62
63 if(marker != "[")
64 {
65 G4ExceptionDescription description;
66 description << " marker : " << marker << G4endl;
67 G4Exception("G4MoleculeTableMessenger::SetNewValue",
68 "FAIL_SPECIES_DEFINITION04", FatalException, description);
69 }
70
71 G4String speciesDefName;
72 iss >> speciesDefName;
73
74 iss >> marker; // peut etre |
75
76 G4int charge = 0;
77 if(marker == "|")
78 {
79 iss >> charge;
80 }
81 iss >> marker; // peut etre |
82 G4double diffusion_coefficient = 0;
83 if(marker == "|")
84 {
85 iss >> diffusion_coefficient;
86 }
87 iss >> marker; // peut etre |
88 G4double VanDerVaalsRadius = 0;
89 if(marker == "|")
90 {
91 iss >> VanDerVaalsRadius; // in nm
92 }
93
94 auto pConf =
95 G4MolecularConfiguration::GetMolecularConfiguration(speciesName);
96 if(pConf != nullptr)
97 {
98 pConf->UnFinalize();
99 if(VanDerVaalsRadius != 0)
100 {
101 pConf->SetVanDerVaalsRadius(VanDerVaalsRadius * nm);
102 }
103 if(diffusion_coefficient != 0)
104 {
105 pConf->SetDiffusionCoefficient(diffusion_coefficient * (m2 / s));
106 }
107 }
108 else
109 {
110 auto particleDef = dynamic_cast<G4MoleculeDefinition*>(
111 G4ParticleTable::GetParticleTable()->FindParticle(speciesDefName));
112 if(particleDef != nullptr)
113 {
114 auto molConf =
115 G4MolecularConfiguration::GetOrCreateMolecularConfiguration(
116 particleDef, charge);
117 if(molConf == nullptr)
118 {
119 G4ExceptionDescription description;
120 description << "This molecule has not been defined" << G4endl;
121 G4Exception("G4MoleculeTableMessenger::SetNewValue",
122 "FAIL_SPECIES_DEFINITION02", FatalException, description);
123 }
124 molConf->UnFinalize();
125 if(VanDerVaalsRadius != 0)
126 {
127 molConf->SetVanDerVaalsRadius(VanDerVaalsRadius * nm);
128 }
129 if(diffusion_coefficient != 0)
130 {
131 molConf->SetDiffusionCoefficient(diffusion_coefficient * (m2 / s));
132 }
133
134 const auto& usedName = molConf->GetUserID();
135 if(!usedName.empty())
136 {
137 molConf->PrintState();
138 G4ExceptionDescription description;
139 description << "This molecule has been defined by the name : "
140 << usedName << " . Please, use this name." << G4endl;
141 G4Exception("G4MoleculeTableMessenger::SetNewValue",
142 "FAIL_SPECIES_DEFINITION", FatalException, description);
143 }
144 else
145 {
146 molConf->SetUserID(speciesName);
147 }
148 }
149 else
150 {
151 auto speciesDef =
152 new G4MoleculeDefinition(speciesDefName, /*mass no needed*/ 0,
153 /*D*/ diffusion_coefficient * (m * m / s),
154 /*charge*/ charge, 1,
155 /*electronL*/ 0,
156 /*radius*/ VanDerVaalsRadius * nm);
157 G4bool alreadyCreated(false);
158 G4MolecularConfiguration::CreateMolecularConfiguration(
159 speciesName, speciesDef, alreadyCreated);
160 }
161 }
162 }
163 }
164