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