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25 // 25 //
26 26
27 #include "G4MoleculeTableMessenger.hh" 27 #include "G4MoleculeTableMessenger.hh"
28 #include "G4UIcmdWithAString.hh" 28 #include "G4UIcmdWithAString.hh"
29 #include <G4SystemOfUnits.hh> 29 #include <G4SystemOfUnits.hh>
30 #include <G4UIcmdWithoutParameter.hh> 30 #include <G4UIcmdWithoutParameter.hh>
31 #include "G4MoleculeTable.hh" 31 #include "G4MoleculeTable.hh"
32 #include "G4MoleculeDefinition.hh" 32 #include "G4MoleculeDefinition.hh"
33 #include "G4MolecularConfiguration.hh" 33 #include "G4MolecularConfiguration.hh"
34 #include "G4ParticleTable.hh" 34 #include "G4ParticleTable.hh"
35 //-------------------------------------------- 35 //------------------------------------------------------------------------------
36 36
37 G4MoleculeTableMessenger::G4MoleculeTableMesse 37 G4MoleculeTableMessenger::G4MoleculeTableMessenger()
38 : 38 :
39 fpPrintTable(new G4UIcmdWithoutParameter("/ 39 fpPrintTable(new G4UIcmdWithoutParameter("/chem/PrintSpeciesTable", this))
40 , fpSpecies(new G4UIcmdWithAString("/chem/sp 40 , fpSpecies(new G4UIcmdWithAString("/chem/species", this))
41 {} 41 {}
42 42
43 G4MoleculeTableMessenger::~G4MoleculeTableMess 43 G4MoleculeTableMessenger::~G4MoleculeTableMessenger() = default;
44 44
45 //-------------------------------------------- 45 //------------------------------------------------------------------------------
46 void G4MoleculeTableMessenger::SetNewValue(G4U 46 void G4MoleculeTableMessenger::SetNewValue(G4UIcommand* command,
47 G4S 47 G4String newValue)
48 { 48 {
49 if(command == fpPrintTable.get()) 49 if(command == fpPrintTable.get())
50 { 50 {
51 G4MolecularConfiguration::PrintAll(); 51 G4MolecularConfiguration::PrintAll();
52 } 52 }
53 if(command == fpSpecies.get()) 53 if(command == fpSpecies.get())
54 { 54 {
55 std::istringstream iss(newValue); 55 std::istringstream iss(newValue);
56 56
57 G4String speciesName; 57 G4String speciesName;
58 iss >> speciesName; 58 iss >> speciesName;
59 59
60 G4String marker; 60 G4String marker;
61 iss >> marker; // must be [ 61 iss >> marker; // must be [
62 62
63 if(marker != "[") 63 if(marker != "[")
64 { 64 {
65 G4ExceptionDescription description; 65 G4ExceptionDescription description;
66 description << " marker : " << marker << 66 description << " marker : " << marker << G4endl;
67 G4Exception("G4MoleculeTableMessenger::S 67 G4Exception("G4MoleculeTableMessenger::SetNewValue",
68 "FAIL_SPECIES_DEFINITION04", 68 "FAIL_SPECIES_DEFINITION04", FatalException, description);
69 } 69 }
70 70
71 G4String speciesDefName; 71 G4String speciesDefName;
72 iss >> speciesDefName; 72 iss >> speciesDefName;
73 73
74 iss >> marker; // peut etre | 74 iss >> marker; // peut etre |
75 75
76 G4int charge = 0; 76 G4int charge = 0;
77 if(marker == "|") 77 if(marker == "|")
78 { 78 {
79 iss >> charge; 79 iss >> charge;
80 } 80 }
81 iss >> marker; // peut etre | 81 iss >> marker; // peut etre |
82 G4double diffusion_coefficient = 0; 82 G4double diffusion_coefficient = 0;
83 if(marker == "|") 83 if(marker == "|")
84 { 84 {
85 iss >> diffusion_coefficient; 85 iss >> diffusion_coefficient;
86 } 86 }
87 iss >> marker; // peut etre | 87 iss >> marker; // peut etre |
88 G4double VanDerVaalsRadius = 0; 88 G4double VanDerVaalsRadius = 0;
89 if(marker == "|") 89 if(marker == "|")
90 { 90 {
91 iss >> VanDerVaalsRadius; // in nm 91 iss >> VanDerVaalsRadius; // in nm
92 } 92 }
93 93
94 auto pConf = 94 auto pConf =
95 G4MolecularConfiguration::GetMolecularCo 95 G4MolecularConfiguration::GetMolecularConfiguration(speciesName);
96 if(pConf != nullptr) 96 if(pConf != nullptr)
97 { 97 {
98 pConf->UnFinalize(); 98 pConf->UnFinalize();
99 if(VanDerVaalsRadius != 0) 99 if(VanDerVaalsRadius != 0)
100 { 100 {
101 pConf->SetVanDerVaalsRadius(VanDerVaal 101 pConf->SetVanDerVaalsRadius(VanDerVaalsRadius * nm);
102 } 102 }
103 if(diffusion_coefficient != 0) 103 if(diffusion_coefficient != 0)
104 { 104 {
105 pConf->SetDiffusionCoefficient(diffusi 105 pConf->SetDiffusionCoefficient(diffusion_coefficient * (m2 / s));
106 } 106 }
107 } 107 }
108 else 108 else
109 { 109 {
110 auto particleDef = dynamic_cast<G4Molecu 110 auto particleDef = dynamic_cast<G4MoleculeDefinition*>(
111 G4ParticleTable::GetParticleTable()->F 111 G4ParticleTable::GetParticleTable()->FindParticle(speciesDefName));
112 if(particleDef != nullptr) 112 if(particleDef != nullptr)
113 { 113 {
114 auto molConf = 114 auto molConf =
115 G4MolecularConfiguration::GetOrCreat 115 G4MolecularConfiguration::GetOrCreateMolecularConfiguration(
116 particleDef, charge); 116 particleDef, charge);
117 if(molConf == nullptr) 117 if(molConf == nullptr)
118 { 118 {
119 G4ExceptionDescription description; 119 G4ExceptionDescription description;
120 description << "This molecule has no 120 description << "This molecule has not been defined" << G4endl;
121 G4Exception("G4MoleculeTableMessenge 121 G4Exception("G4MoleculeTableMessenger::SetNewValue",
122 "FAIL_SPECIES_DEFINITION 122 "FAIL_SPECIES_DEFINITION02", FatalException, description);
123 } 123 }
124 molConf->UnFinalize(); 124 molConf->UnFinalize();
125 if(VanDerVaalsRadius != 0) 125 if(VanDerVaalsRadius != 0)
126 { 126 {
127 molConf->SetVanDerVaalsRadius(VanDer 127 molConf->SetVanDerVaalsRadius(VanDerVaalsRadius * nm);
128 } 128 }
129 if(diffusion_coefficient != 0) 129 if(diffusion_coefficient != 0)
130 { 130 {
131 molConf->SetDiffusionCoefficient(dif 131 molConf->SetDiffusionCoefficient(diffusion_coefficient * (m2 / s));
132 } 132 }
133 133
134 const auto& usedName = molConf->GetUse << 134 auto usedName = molConf->GetUserID();
135 if(!usedName.empty()) 135 if(!usedName.empty())
136 { 136 {
137 molConf->PrintState(); 137 molConf->PrintState();
138 G4ExceptionDescription description; 138 G4ExceptionDescription description;
139 description << "This molecule has be 139 description << "This molecule has been defined by the name : "
140 << usedName << " . Pleas 140 << usedName << " . Please, use this name." << G4endl;
141 G4Exception("G4MoleculeTableMessenge 141 G4Exception("G4MoleculeTableMessenger::SetNewValue",
142 "FAIL_SPECIES_DEFINITION 142 "FAIL_SPECIES_DEFINITION", FatalException, description);
143 } 143 }
144 else 144 else
145 { 145 {
146 molConf->SetUserID(speciesName); 146 molConf->SetUserID(speciesName);
147 } 147 }
148 } 148 }
149 else 149 else
150 { 150 {
151 auto speciesDef = 151 auto speciesDef =
152 new G4MoleculeDefinition(speciesDefN 152 new G4MoleculeDefinition(speciesDefName, /*mass no needed*/ 0,
153 /*D*/ diffu 153 /*D*/ diffusion_coefficient * (m * m / s),
154 /*charge*/ 154 /*charge*/ charge, 1,
155 /*electronL 155 /*electronL*/ 0,
156 /*radius*/ 156 /*radius*/ VanDerVaalsRadius * nm);
157 G4bool alreadyCreated(false); 157 G4bool alreadyCreated(false);
158 G4MolecularConfiguration::CreateMolecu 158 G4MolecularConfiguration::CreateMolecularConfiguration(
159 speciesName, speciesDef, alreadyCrea 159 speciesName, speciesDef, alreadyCreated);
160 } 160 }
161 } 161 }
162 } 162 }
163 } 163 }
164 164