| Geant4 Cross Reference |
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25 //
26 /*
27 * G4MoleculeTable.cc
28 *
29 * Created on: 23 oct. 2013
30 * Author: kara
31 */
32
33 #include "G4MoleculeTable.hh"
34 #include "G4MolecularConfiguration.hh"
35 #include "G4MoleculeDefinition.hh"
36 #include "G4MoleculeTableMessenger.hh"
37
38 G4MoleculeTable* G4MoleculeTable::fpgMoleculeTable(nullptr);
39
40 //------------------------------------------------------------------------------
41
42 G4MoleculeTable::G4MoleculeTable()
43 : fMoleculeDefTableMessenger(new G4MoleculeTableMessenger())
44 {
45 }
46
47 //------------------------------------------------------------------------------
48
49 G4MoleculeTable::~G4MoleculeTable()
50 = default;
51
52 //------------------------------------------------------------------------------
53
54 G4MoleculeTable* G4MoleculeTable::Instance()
55 {
56 if (fpgMoleculeTable == nullptr) fpgMoleculeTable = new G4MoleculeTable;
57 return fpgMoleculeTable;
58 }
59
60 //------------------------------------------------------------------------------
61
62 G4MoleculeTable* G4MoleculeTable::GetMoleculeTable()
63 {
64 return Instance();
65 }
66
67 //------------------------------------------------------------------------------
68
69 G4MoleculeDefinition*
70 G4MoleculeTable::CreateMoleculeDefinition(const G4String& name,
71 double diffusion_coefficient)
72 {
73 return new G4MoleculeDefinition(name, -1 /* mass*/,
74 diffusion_coefficient);
75 }
76
77 //------------------------------------------------------------------------------
78
79 G4MoleculeDefinition*
80 G4MoleculeTable::GetMoleculeDefinition(const G4String& name,
81 bool mustExist)
82 {
83 auto it = fMoleculeDefTable.find(name);
84 G4MoleculeDefinition* definition(nullptr);
85 if (it != fMoleculeDefTable.end())
86 {
87 definition = it->second;
88 }
89 else if(mustExist)
90 {
91 // exception
92 G4ExceptionDescription description;
93 description << "The molecule definition " << name
94 << " was NOT recorded in the table" << G4endl;
95 G4Exception("G4MoleculeTable::CreateMoleculeModel",
96 "MOLECULE_DEFINITION_NOT_CREATED",
97 FatalException,
98 description);
99 }
100 return definition;
101 }
102
103 //------------------------------------------------------------------------------
104
105 G4MolecularConfiguration*
106 G4MoleculeTable::GetConfiguration(const G4String& name, bool mustExist)
107 {
108 G4MolecularConfiguration* species =
109 G4MolecularConfiguration::GetMolecularConfiguration(name);
110
111 if(species == nullptr && mustExist)
112 {
113 // exception
114 G4ExceptionDescription description;
115 description << "The configuration " << name
116 << " was not recorded in the table" << G4endl;
117 G4Exception("G4MoleculeTable::GetConfiguration",
118 "CONF_NOT_CREATED",
119 FatalException,
120 description);
121 }
122
123 return species;
124 }
125
126 //------------------------------------------------------------------------------
127
128 G4MolecularConfiguration*
129 G4MoleculeTable::GetConfiguration(G4int id)
130 {
131 G4MolecularConfiguration* species =
132 G4MolecularConfiguration::GetMolecularConfiguration(id);
133
134 return species;
135 }
136
137 //------------------------------------------------------------------------------
138
139 void G4MoleculeTable::Insert(G4MoleculeDefinition* moleculeDefinition)
140 {
141
142 const G4String& name = moleculeDefinition->GetName();
143 auto it = fMoleculeDefTable.find(name);
144 if (it == fMoleculeDefTable.end())
145 {
146 fMoleculeDefTable[name] = moleculeDefinition;
147 }
148 else
149 {
150 // exception
151 G4ExceptionDescription description;
152 description << "The molecule definition " << name
153 << " was already recorded in the table" << G4endl;
154 G4Exception("G4MoleculeTable::CreateMoleculeDefinition",
155 "DEFINITION_ALREADY_CREATED", FatalException, description);
156 }
157 }
158
159 //------------------------------------------------------------------------------
160
161 void G4MoleculeTable::PrepareMolecularConfiguration()
162 {
163 auto it = fMoleculeDefTable.begin();
164
165 for(; it != fMoleculeDefTable.end() ; ++it)
166 {
167 G4MolecularConfiguration::GetOrCreateMolecularConfiguration(it->second);
168 }
169 }
170
171 //------------------------------------------------------------------------------
172
173 G4MolecularConfiguration*
174 G4MoleculeTable::CreateConfiguration(const G4String& userIdentifier,
175 G4MoleculeDefinition* molDef)
176 {
177 bool alreadyCreated(false);
178
179 G4MolecularConfiguration* molConf =
180 G4MolecularConfiguration::CreateMolecularConfiguration(userIdentifier,
181 molDef,
182 alreadyCreated);
183
184 return molConf;
185 }
186
187 //------------------------------------------------------------------------------
188
189 G4MolecularConfiguration*
190 G4MoleculeTable::CreateConfiguration(const G4String& userIdentifier,
191 G4MoleculeDefinition* molDef,
192 const G4String& configurationLabel,
193 int charge)
194 {
195 bool alreadyCreated(false);
196
197 G4MolecularConfiguration* molConf =
198 G4MolecularConfiguration::CreateMolecularConfiguration(userIdentifier,
199 molDef,
200 charge,
201 configurationLabel,
202 alreadyCreated);
203
204 return molConf;
205 }
206
207 //------------------------------------------------------------------------------
208
209 G4MolecularConfiguration*
210 G4MoleculeTable::CreateConfiguration(const G4String& userIdentifier,
211 G4MoleculeDefinition* molDef,
212 int charge,
213 double diffusion_coefficient)
214 {
215 bool alreadyCreated(false);
216
217 G4MolecularConfiguration* molConf =
218 G4MolecularConfiguration::CreateMolecularConfiguration(userIdentifier,
219 molDef,
220 charge,
221 userIdentifier,
222 alreadyCreated);
223
224 if(diffusion_coefficient!=-1) // TODO
225 {
226 molConf->SetDiffusionCoefficient(diffusion_coefficient);
227 }
228 return molConf;
229 }
230
231 //------------------------------------------------------------------------------
232
233 G4MolecularConfiguration*
234 G4MoleculeTable::CreateConfiguration(const G4String& userIdentifier,
235 const G4MoleculeDefinition* molDef,
236 const G4String& configurationLabel,
237 const G4ElectronOccupancy& eOcc)
238 {
239 bool alreadyCreated(false);
240
241 G4MolecularConfiguration* molConf =
242 G4MolecularConfiguration::CreateMolecularConfiguration(userIdentifier,
243 molDef,
244 configurationLabel,
245 eOcc,
246 alreadyCreated);
247
248 return molConf;
249 }
250
251 //------------------------------------------------------------------------------
252
253 void G4MoleculeTable::Finalize()
254 {
255 G4MolecularConfiguration::FinalizeAll();
256 }
257
258 //------------------------------------------------------------------------------
259
260 G4ConfigurationIterator G4MoleculeTable::GetConfigurationIterator()
261 {
262 return G4ConfigurationIterator(G4MolecularConfiguration::GetUserIDTable());
263 }
264
265 //------------------------------------------------------------------------------
266
267 int G4MoleculeTable::GetNumberOfDefinedSpecies()
268 {
269 return G4MolecularConfiguration::GetNumberOfSpecies();
270 }
271