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25 // 25 //
26 /* 26 /*
27 * G4PhysChemIO.cc 27 * G4PhysChemIO.cc
28 * 28 *
29 * Created on: 3 févr. 2017 29 * Created on: 3 févr. 2017
30 * Author: matkara 30 * Author: matkara
31 */ 31 */
32 32
33 #include "G4PhysChemIO.hh" 33 #include "G4PhysChemIO.hh"
34 #include "G4SystemOfUnits.hh" 34 #include "G4SystemOfUnits.hh"
35 #include "G4Track.hh" 35 #include "G4Track.hh"
36 #include "G4VAnalysisManager.hh" 36 #include "G4VAnalysisManager.hh"
37 37
38 using namespace std; 38 using namespace std;
39 39
40 //-------------------------------------------- 40 //------------------------------------------------------------------------------
41 41
42 namespace G4PhysChemIO{ 42 namespace G4PhysChemIO{
43 43
44 FormattedText::FormattedText(){ 44 FormattedText::FormattedText(){
45 fRunID = -1; 45 fRunID = -1;
46 fEventID = -1; 46 fEventID = -1;
47 fFileInitialized = false; 47 fFileInitialized = false;
48 } 48 }
49 49
50 //-------------------------------------------- 50 //------------------------------------------------------------------------------
51 51
52 FormattedText::~FormattedText(){ 52 FormattedText::~FormattedText(){
53 CloseFile(); 53 CloseFile();
54 } 54 }
55 55
56 //-------------------------------------------- 56 //------------------------------------------------------------------------------
57 57
58 void FormattedText::InitializeFile() 58 void FormattedText::InitializeFile()
59 { 59 {
60 if(fFileInitialized) return; 60 if(fFileInitialized) return;
61 61
62 fOfstream << std::setprecision(6) << std::sc 62 fOfstream << std::setprecision(6) << std::scientific;
63 fOfstream << setw(11) << left << "#Parent ID 63 fOfstream << setw(11) << left << "#Parent ID" << setw(10) << "Molecule"
64 << setw(14) << "Elec Modif" << setw(13) << " 64 << setw(14) << "Elec Modif" << setw(13) << "Energy (eV)"
65 << setw(22) << "X pos of parent [nm]" << set 65 << setw(22) << "X pos of parent [nm]" << setw(22)
66 << "Y pos of parent [nm]" << setw(22) << "Z 66 << "Y pos of parent [nm]" << setw(22) << "Z pos of parent [nm]"
67 << setw(14) << "X pos [nm]" << setw(14) << " 67 << setw(14) << "X pos [nm]" << setw(14) << "Y pos [nm]"
68 << setw(14) << "Z pos [nm]" << G4endl<< setw 68 << setw(14) << "Z pos [nm]" << G4endl<< setw(21) << "#"
69 << setw(13) << "1)io/ex=0/1" 69 << setw(13) << "1)io/ex=0/1"
70 << G4endl 70 << G4endl
71 << setw(21) << "#" 71 << setw(21) << "#"
72 << setw(13) << "2)level=0...5" 72 << setw(13) << "2)level=0...5"
73 << G4endl; 73 << G4endl;
74 74
75 fFileInitialized = true; 75 fFileInitialized = true;
76 } 76 }
77 77
78 //-------------------------------------------- 78 //------------------------------------------------------------------------------
79 79
80 void FormattedText::WriteInto(const G4String& 80 void FormattedText::WriteInto(const G4String& output,
81 ios_base::openmo 81 ios_base::openmode mode)
82 { 82 {
83 fOfstream.open(output.data(), mode); 83 fOfstream.open(output.data(), mode);
84 fFileInitialized = false; 84 fFileInitialized = false;
85 } 85 }
86 86
87 //-------------------------------------------- 87 //------------------------------------------------------------------------------
88 88
89 void FormattedText::AddEmptyLineInOutputFile() 89 void FormattedText::AddEmptyLineInOutputFile()
90 { 90 {
91 if(fFileInitialized) fOfstream << G4endl; 91 if(fFileInitialized) fOfstream << G4endl;
92 } 92 }
93 93
94 //-------------------------------------------- 94 //------------------------------------------------------------------------------
95 95
96 void FormattedText::CloseFile() 96 void FormattedText::CloseFile()
97 { 97 {
98 if (!fFileInitialized) return; 98 if (!fFileInitialized) return;
99 99
100 if (fOfstream.is_open()) 100 if (fOfstream.is_open())
101 { 101 {
102 fOfstream.close(); 102 fOfstream.close();
103 } 103 }
104 } 104 }
105 105
106 //-------------------------------------------- 106 //------------------------------------------------------------------------------
107 107
108 void FormattedText::CreateWaterMolecule(G4int 108 void FormattedText::CreateWaterMolecule(G4int modification,
109 G4int 109 G4int electronicLevel,
110 G4doub 110 G4double energy,
111 const 111 const G4Track* theIncomingTrack)
112 { 112 {
113 if(!fFileInitialized) InitializeFile(); 113 if(!fFileInitialized) InitializeFile();
114 114
115 fOfstream << setw(11) << left << theIncoming 115 fOfstream << setw(11) << left << theIncomingTrack->GetTrackID()
116 << setw(10) << "H2O" << left << modification 116 << setw(10) << "H2O" << left << modification << internal
117 << ":" << right << electronicLevel << left < 117 << ":" << right << electronicLevel << left << setw(11) << ""
118 << std::setprecision(2) << std::fixed << set 118 << std::setprecision(2) << std::fixed << setw(13)
119 << energy / eV << std::setprecision(6) << st 119 << energy / eV << std::setprecision(6) << std::scientific
120 << setw(22) 120 << setw(22)
121 << (theIncomingTrack->GetPosition().x()) / n 121 << (theIncomingTrack->GetPosition().x()) / nanometer
122 << setw(22) 122 << setw(22)
123 << (theIncomingTrack->GetPosition().y()) / n 123 << (theIncomingTrack->GetPosition().y()) / nanometer
124 << setw(22) 124 << setw(22)
125 << (theIncomingTrack->GetPosition().z()) / n 125 << (theIncomingTrack->GetPosition().z()) / nanometer
126 << G4endl; 126 << G4endl;
127 } 127 }
128 128
129 //-------------------------------------------- 129 //------------------------------------------------------------------------------
130 130
131 void FormattedText::CreateSolvatedElectron(con 131 void FormattedText::CreateSolvatedElectron(const G4Track* theIncomingTrack,
132 G4T 132 G4ThreeVector* finalPosition)
133 { 133 {
134 if(!fFileInitialized) InitializeFile(); 134 if(!fFileInitialized) InitializeFile();
135 135
136 fOfstream << setw(11) << theIncomingTrack->G 136 fOfstream << setw(11) << theIncomingTrack->GetTrackID() << setw(10)
137 << "e_aq" << setw(14) << -1 << std::setpreci 137 << "e_aq" << setw(14) << -1 << std::setprecision(2)
138 << std::fixed << setw(13) 138 << std::fixed << setw(13)
139 << theIncomingTrack->GetKineticEnergy() / eV 139 << theIncomingTrack->GetKineticEnergy() / eV
140 << std::setprecision(6) << std::scientific < 140 << std::setprecision(6) << std::scientific << setw(22)
141 << (theIncomingTrack->GetPosition().x()) / n 141 << (theIncomingTrack->GetPosition().x()) / nanometer
142 << setw(22) 142 << setw(22)
143 << (theIncomingTrack->GetPosition().y()) / n 143 << (theIncomingTrack->GetPosition().y()) / nanometer
144 << setw(22) 144 << setw(22)
145 << (theIncomingTrack->GetPosition().z()) / n 145 << (theIncomingTrack->GetPosition().z()) / nanometer;
146 146
147 if (finalPosition != nullptr) 147 if (finalPosition != nullptr)
148 { 148 {
149 fOfstream << setw(14) << (finalPosition->x 149 fOfstream << setw(14) << (finalPosition->x()) / nanometer << setw(14)
150 << (finalPosition->y()) / nanometer << set 150 << (finalPosition->y()) / nanometer << setw(14)
151 << (finalPosition->z()) / nanometer; 151 << (finalPosition->z()) / nanometer;
152 } 152 }
153 153
154 fOfstream << G4endl; 154 fOfstream << G4endl;
155 } 155 }
156 156
157 //-------------------------------------------- 157 //------------------------------------------------------------------------------
158 // 158 //
159 // Using G4analysis 159 // Using G4analysis
160 // 160 //
161 161
162 G4Analysis::G4Analysis(G4VAnalysisManager* ana 162 G4Analysis::G4Analysis(G4VAnalysisManager* analysisManager):
163 fpAnalysisManager(analysisManager) 163 fpAnalysisManager(analysisManager)
164 { 164 {
165 fFileInitialized = false; 165 fFileInitialized = false;
166 fNtupleID = -1; 166 fNtupleID = -1;
167 } 167 }
168 168
169 //-------------------------------------------- 169 //------------------------------------------------------------------------------
170 170
171 G4Analysis::~G4Analysis() 171 G4Analysis::~G4Analysis()
172 { 172 {
173 fpAnalysisManager = nullptr; 173 fpAnalysisManager = nullptr;
174 } 174 }
175 175
176 //-------------------------------------------- 176 //------------------------------------------------------------------------------
177 177
178 void G4Analysis::InitializeFile() 178 void G4Analysis::InitializeFile()
179 { 179 {
180 if (fFileInitialized) return; 180 if (fFileInitialized) return;
181 181
182 fNtupleID = fpAnalysisManager->CreateNtuple( 182 fNtupleID = fpAnalysisManager->CreateNtuple("PhysChem","PhysChem");
183 fpAnalysisManager->CreateNtupleIColumn(fNtup 183 fpAnalysisManager->CreateNtupleIColumn(fNtupleID, "ParentID");
184 fpAnalysisManager->CreateNtupleSColumn(fNtup 184 fpAnalysisManager->CreateNtupleSColumn(fNtupleID, "Molecule");
185 185
186 //------------------------------------------ 186 //----------------------------------------------------------------------------
187 // valid for H2O only 187 // valid for H2O only
188 fpAnalysisManager->CreateNtupleIColumn(fNtup 188 fpAnalysisManager->CreateNtupleIColumn(fNtupleID, "ElectronicModif");
189 // ionization = 0 / excitation = 1 / diss at 189 // ionization = 0 / excitation = 1 / diss att = 2
190 fpAnalysisManager->CreateNtupleIColumn(fNtup 190 fpAnalysisManager->CreateNtupleIColumn(fNtupleID, "level");
191 // valid for ion and exc only 191 // valid for ion and exc only
192 fpAnalysisManager->CreateNtupleDColumn(fNtup 192 fpAnalysisManager->CreateNtupleDColumn(fNtupleID, "Energy_eV");
193 // valid for ion and exc only 193 // valid for ion and exc only
194 194
195 //------------------------------------------ 195 //----------------------------------------------------------------------------
196 fpAnalysisManager->CreateNtupleDColumn(fNtup 196 fpAnalysisManager->CreateNtupleDColumn(fNtupleID, "x_parent_nm");
197 fpAnalysisManager->CreateNtupleDColumn(fNtup 197 fpAnalysisManager->CreateNtupleDColumn(fNtupleID, "y_parent_nm");
198 fpAnalysisManager->CreateNtupleDColumn(fNtup 198 fpAnalysisManager->CreateNtupleDColumn(fNtupleID, "z_parent_nm");
199 fpAnalysisManager->CreateNtupleDColumn(fNtup 199 fpAnalysisManager->CreateNtupleDColumn(fNtupleID, "x_nm");
200 fpAnalysisManager->CreateNtupleDColumn(fNtup 200 fpAnalysisManager->CreateNtupleDColumn(fNtupleID, "y_nm");
201 fpAnalysisManager->CreateNtupleDColumn(fNtup 201 fpAnalysisManager->CreateNtupleDColumn(fNtupleID, "z_nm");
202 fpAnalysisManager->FinishNtuple(fNtupleID); 202 fpAnalysisManager->FinishNtuple(fNtupleID);
203 203
204 fFileInitialized = true; 204 fFileInitialized = true;
205 } 205 }
206 206
207 //-------------------------------------------- 207 //------------------------------------------------------------------------------
208 208
209 void G4Analysis::WriteInto(const G4String& out 209 void G4Analysis::WriteInto(const G4String& output,
210 ios_base::openmode) 210 ios_base::openmode)
211 { 211 {
212 fpAnalysisManager->OpenFile(output); 212 fpAnalysisManager->OpenFile(output);
213 fFileInitialized = false; 213 fFileInitialized = false;
214 } 214 }
215 215
216 //-------------------------------------------- 216 //------------------------------------------------------------------------------
217 217
218 void G4Analysis::CloseFile() 218 void G4Analysis::CloseFile()
219 { 219 {
220 // fpAnalysisManager->Write(); 220 // fpAnalysisManager->Write();
221 // fpAnalysisManager->CloseFile(); 221 // fpAnalysisManager->CloseFile();
222 } 222 }
223 223
224 //-------------------------------------------- 224 //------------------------------------------------------------------------------
225 225
226 void G4Analysis::CreateWaterMolecule(G4int mod 226 void G4Analysis::CreateWaterMolecule(G4int modification,
227 G4int ele 227 G4int electronicLevel,
228 G4double 228 G4double energy,
229 const G4T 229 const G4Track* theIncomingTrack)
230 { 230 {
231 if(!fFileInitialized) InitializeFile(); 231 if(!fFileInitialized) InitializeFile();
232 232
233 // parent ID 233 // parent ID
234 fpAnalysisManager->FillNtupleIColumn(fNtuple 234 fpAnalysisManager->FillNtupleIColumn(fNtupleID, 0,
235 theInco 235 theIncomingTrack->GetTrackID());
236 236
237 // molecule type 237 // molecule type
238 fpAnalysisManager->FillNtupleSColumn(fNtuple 238 fpAnalysisManager->FillNtupleSColumn(fNtupleID, 1, "H2O");
239 239
240 //------------------------------------------ 240 //----------------------------------------------------------------------------
241 // valid for H2O only 241 // valid for H2O only
242 242
243 // electronic modif 243 // electronic modif
244 fpAnalysisManager->FillNtupleIColumn(fNtuple 244 fpAnalysisManager->FillNtupleIColumn(fNtupleID, 2, modification);
245 // ionization = 0 / excitation = 1 / diss at 245 // ionization = 0 / excitation = 1 / diss att = 2
246 fpAnalysisManager->FillNtupleIColumn(fNtuple 246 fpAnalysisManager->FillNtupleIColumn(fNtupleID, 3, electronicLevel);
247 fpAnalysisManager->FillNtupleDColumn(fNtuple 247 fpAnalysisManager->FillNtupleDColumn(fNtupleID, 4, energy / eV);
248 248
249 //------------------------------------------ 249 //----------------------------------------------------------------------------
250 const G4ThreeVector& parentPos = theIncoming 250 const G4ThreeVector& parentPos = theIncomingTrack->GetPosition();
251 251
252 fpAnalysisManager->FillNtupleDColumn(fNtuple 252 fpAnalysisManager->FillNtupleDColumn(fNtupleID,5,(parentPos.x())/nanometer);
253 fpAnalysisManager->FillNtupleDColumn(fNtuple 253 fpAnalysisManager->FillNtupleDColumn(fNtupleID,6,(parentPos.y())/nanometer);
254 fpAnalysisManager->FillNtupleDColumn(fNtuple 254 fpAnalysisManager->FillNtupleDColumn(fNtupleID,7,(parentPos.z())/nanometer);
255 255
256 fpAnalysisManager->FillNtupleDColumn(fNtuple 256 fpAnalysisManager->FillNtupleDColumn(fNtupleID,8,(parentPos.x())/nanometer);
257 fpAnalysisManager->FillNtupleDColumn(fNtuple 257 fpAnalysisManager->FillNtupleDColumn(fNtupleID,9,(parentPos.y())/nanometer);
258 fpAnalysisManager->FillNtupleDColumn(fNtuple 258 fpAnalysisManager->FillNtupleDColumn(fNtupleID,10,(parentPos.z())/nanometer);
259 fpAnalysisManager->AddNtupleRow(fNtupleID); 259 fpAnalysisManager->AddNtupleRow(fNtupleID);
260 } 260 }
261 261
262 //-------------------------------------------- 262 //------------------------------------------------------------------------------
263 263
264 void G4Analysis::CreateSolvatedElectron(const 264 void G4Analysis::CreateSolvatedElectron(const G4Track* electronTrack,
265 G4Thre 265 G4ThreeVector* finalPosition)
266 { 266 {
267 if(!fFileInitialized) InitializeFile(); 267 if(!fFileInitialized) InitializeFile();
268 268
269 // parent ID 269 // parent ID
270 fpAnalysisManager->FillNtupleIColumn(fNtuple 270 fpAnalysisManager->FillNtupleIColumn(fNtupleID, 0,
271 electro 271 electronTrack->GetTrackID());
272 272
273 // molecule type 273 // molecule type
274 fpAnalysisManager->FillNtupleSColumn(fNtuple 274 fpAnalysisManager->FillNtupleSColumn(fNtupleID, 1, "e_aq");
275 275
276 //------------------------------------------ 276 //----------------------------------------------------------------------------
277 // valid for H2O only 277 // valid for H2O only
278 278
279 // electronic modif 279 // electronic modif
280 fpAnalysisManager->FillNtupleIColumn(fNtuple 280 fpAnalysisManager->FillNtupleIColumn(fNtupleID, 2, -1); // electronic modif
281 fpAnalysisManager->FillNtupleIColumn(fNtuple 281 fpAnalysisManager->FillNtupleIColumn(fNtupleID, 3, -1); // electronic level
282 fpAnalysisManager->FillNtupleDColumn(fNtuple 282 fpAnalysisManager->FillNtupleDColumn(fNtupleID, 4,
283 electro 283 electronTrack->GetKineticEnergy() / eV);
284 284
285 //------------------------------------------ 285 //----------------------------------------------------------------------------
286 const G4ThreeVector& parentPos = electronTra 286 const G4ThreeVector& parentPos = electronTrack->GetPosition();
287 const double i_nm = 1./nanometer; 287 const double i_nm = 1./nanometer;
288 288
289 fpAnalysisManager->FillNtupleDColumn(fNtuple 289 fpAnalysisManager->FillNtupleDColumn(fNtupleID,5, parentPos.x() *i_nm);
290 fpAnalysisManager->FillNtupleDColumn(fNtuple 290 fpAnalysisManager->FillNtupleDColumn(fNtupleID,6, parentPos.y() *i_nm);
291 fpAnalysisManager->FillNtupleDColumn(fNtuple 291 fpAnalysisManager->FillNtupleDColumn(fNtupleID,7, parentPos.z() *i_nm);
292 292
293 if (finalPosition != nullptr) 293 if (finalPosition != nullptr)
294 { 294 {
295 fpAnalysisManager->FillNtupleDColumn(fNtup 295 fpAnalysisManager->FillNtupleDColumn(fNtupleID,8, finalPosition->x()*i_nm);
296 fpAnalysisManager->FillNtupleDColumn(fNtup 296 fpAnalysisManager->FillNtupleDColumn(fNtupleID,9, finalPosition->y()*i_nm);
297 fpAnalysisManager->FillNtupleDColumn(fNtup 297 fpAnalysisManager->FillNtupleDColumn(fNtupleID,10, finalPosition->z()*i_nm);
298 } 298 }
299 else 299 else
300 { 300 {
301 fpAnalysisManager->FillNtupleDColumn(fNtup 301 fpAnalysisManager->FillNtupleDColumn(fNtupleID,8, parentPos.x() *i_nm);
302 fpAnalysisManager->FillNtupleDColumn(fNtup 302 fpAnalysisManager->FillNtupleDColumn(fNtupleID,9, parentPos.y() *i_nm);
303 fpAnalysisManager->FillNtupleDColumn(fNtup 303 fpAnalysisManager->FillNtupleDColumn(fNtupleID,10, parentPos.z() *i_nm);
304 } 304 }
305 305
306 fpAnalysisManager->AddNtupleRow(fNtupleID); 306 fpAnalysisManager->AddNtupleRow(fNtupleID);
307 } 307 }
308 } 308 }
309 309