Geant4 11.2.2
Toolkit for the simulation of the passage of particles through matter
Loading...
Searching...
No Matches
G4EmDNAChemistry_option2.cc
Go to the documentation of this file.
1//
2// ********************************************************************
3// * License and Disclaimer *
4// * *
5// * The Geant4 software is copyright of the Copyright Holders of *
6// * the Geant4 Collaboration. It is provided under the terms and *
7// * conditions of the Geant4 Software License, included in the file *
8// * LICENSE and available at http://cern.ch/geant4/license . These *
9// * include a list of copyright holders. *
10// * *
11// * Neither the authors of this software system, nor their employing *
12// * institutes,nor the agencies providing financial support for this *
13// * work make any representation or warranty, express or implied, *
14// * regarding this software system or assume any liability for its *
15// * use. Please see the license in the file LICENSE and URL above *
16// * for the full disclaimer and the limitation of liability. *
17// * *
18// * This code implementation is the result of the scientific and *
19// * technical work of the GEANT4 collaboration. *
20// * By using, copying, modifying or distributing the software (or *
21// * any work based on the software) you agree to acknowledge its *
22// * use in resulting scientific publications, and indicate your *
23// * acceptance of all terms of the Geant4 Software license. *
24// ********************************************************************
25//
26//
27
29#include "G4DNAMolecule.hh"
33#include "G4SystemOfUnits.hh"
36#include "G4ProcessManager.hh"
38#include "G4DNAVibExcitation.hh"
45#include "G4Electron.hh"
46#include "G4MoleculeTable.hh"
47#include "G4H2O.hh"
48#include "G4H2.hh"
49#include "G4Hydrogen.hh"
50#include "G4OH.hh"
51#include "G4H3O.hh"
52#include "G4Electron_aq.hh"
53#include "G4H2O2.hh"
55#include "G4ProcessTable.hh"
60
62
63//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo....
64
70
71//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
72
74{
76 //____________________________________________________________________________
77
85//damaged molecules
92
93//________________DNA_______________________________________________
94
96 CreateConfiguration("Deoxyribose",G4Deoxyribose::Definition());
98 CreateConfiguration("Phosphate",G4Phosphate::Definition());
100 CreateConfiguration("Adenine",G4Adenine::Definition());
102 CreateConfiguration("Thymine",G4Thymine::Definition());
104 CreateConfiguration("Guanine",G4Guanine::Definition());
106 CreateConfiguration("Cytosine",G4Cytosine::Definition());
108 CreateConfiguration("Histone",G4Histone::Definition());
109
110//damaged DNAElement Configuration
111
113 CreateConfiguration("Damaged_Deoxyribose",
116 CreateConfiguration("Damaged_Adenine",
119 CreateConfiguration("Damaged_Thymine",
122 CreateConfiguration("Damaged_Guanine",
125 CreateConfiguration("Damaged_Cytosine",
127}
128
129//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
130
135
136//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
137
139 G4DNAMolecularReactionTable* theReactionTable)
140{
141//-----------------------------------
142//Get the molecular configuration
157
158 G4MolecularConfiguration* deoxyribose =
160 G4MolecularConfiguration* adenine =
162 G4MolecularConfiguration* guanine =
164 G4MolecularConfiguration* thymine =
166 G4MolecularConfiguration* cytosine =
168 G4MolecularConfiguration* histone =
170
171 G4MolecularConfiguration* damage_deoxyribose =
172 G4MoleculeTable::Instance()->GetConfiguration("Damaged_Deoxyribose");
173 G4MolecularConfiguration* damage_adenine =
174 G4MoleculeTable::Instance()->GetConfiguration("Damaged_Adenine");
175 G4MolecularConfiguration* damage_guanine =
176 G4MoleculeTable::Instance()->GetConfiguration("Damaged_Guanine");
177 G4MolecularConfiguration* damage_thymine =
178 G4MoleculeTable::Instance()->GetConfiguration("Damaged_Thymine");
179 G4MolecularConfiguration* damage_cytosine =
180 G4MoleculeTable::Instance()->GetConfiguration("Damaged_Cytosine");
181
182//------------------------------------------------------------------
183// e_aq + e_aq + 2H2O -> H2 + 2OH-
184 G4DNAMolecularReactionData* reactionData =
186 0.5e10 * (1e-3 * m3 / (mole * s)), e_aq, e_aq);
187 reactionData->AddProduct(OHm);
188 reactionData->AddProduct(OHm);
189 reactionData->AddProduct(H2);
190 theReactionTable->SetReaction(reactionData);
191//------------------------------------------------------------------
192// e_aq + *OH -> OH-
193 reactionData = new G4DNAMolecularReactionData(
194 2.95e10 * (1e-3 * m3 / (mole * s)), e_aq, OH);
195 reactionData->AddProduct(OHm);
196 theReactionTable->SetReaction(reactionData);
197//------------------------------------------------------------------
198// e_aq + H* + H2O -> H2 + OH-
199 reactionData = new G4DNAMolecularReactionData(
200 2.65e10 * (1e-3 * m3 / (mole * s)), e_aq, H);
201 reactionData->AddProduct(OHm);
202 reactionData->AddProduct(H2);
203 theReactionTable->SetReaction(reactionData);
204//------------------------------------------------------------------
205// e_aq + H3O+ -> H* + H2O
206 reactionData = new G4DNAMolecularReactionData(
207 2.11e10 * (1e-3 * m3 / (mole * s)), e_aq, H3Op);
208 reactionData->AddProduct(H);
209 theReactionTable->SetReaction(reactionData);
210
211//------------------------------------------------------------------
212// e_aq + H2O2 -> OH- + *OH
213 reactionData = new G4DNAMolecularReactionData(
214 1.41e10 * (1e-3 * m3 / (mole * s)), e_aq, H2O2);
215 reactionData->AddProduct(OHm);
216 reactionData->AddProduct(OH);
217 theReactionTable->SetReaction(reactionData);
218//------------------------------------------------------------------
219// *OH + *OH -> H2O2
220 reactionData = new G4DNAMolecularReactionData(
221 0.44e10 * (1e-3 * m3 / (mole * s)), OH, OH);
222 reactionData->AddProduct(H2O2);
223 theReactionTable->SetReaction(reactionData);
224//------------------------------------------------------------------
225// *OH + *H -> H2O
226 theReactionTable->SetReaction(
227 1.44e10 * (1e-3 * m3 / (mole * s)), OH, H);
228//------------------------------------------------------------------
229// *H + *H -> H2
230 reactionData = new G4DNAMolecularReactionData(
231 1.20e10 * (1e-3 * m3 / (mole * s)), H, H);
232 reactionData->AddProduct(H2);
233 theReactionTable->SetReaction(reactionData);
234//------------------------------------------------------------------
235// H3O+ + OH- -> 2H2O
236 theReactionTable->SetReaction(
237 1.43e11 * (1e-3 * m3 / (mole * s)), H3Op, OHm);
238//------------------------------------------------------------------
239
240// DNA additions
241
242// OH and DNA
243
244// 2-Deoxyribose + OH -> damagedDeoxyribose
245 reactionData = new G4DNAMolecularReactionData(
246 1.80e9*(1e-3*m3/(mole*s)), deoxyribose, OH);
247 reactionData->AddProduct(damage_deoxyribose);
248 theReactionTable->SetReaction(reactionData);
249
250 // adenine + OH -> ...
251 reactionData = new G4DNAMolecularReactionData(
252 6.10e9*(1e-3*m3/(mole*s)), adenine, OH);
253 reactionData->AddProduct(damage_adenine);
254 theReactionTable->SetReaction(reactionData);
255
256 // guanine + OH -> ...
257 reactionData = new G4DNAMolecularReactionData(
258 9.20e9*(1e-3*m3/(mole*s)), guanine, OH);
259 reactionData->AddProduct(damage_guanine);
260 theReactionTable->SetReaction(reactionData);
261
262 // thymine + OH -> ...
263 reactionData = new G4DNAMolecularReactionData(
264 6.40e9*(1e-3*m3/(mole*s)), thymine, OH);
265 reactionData->AddProduct(damage_thymine);
266 theReactionTable->SetReaction(reactionData);
267
268 // cytosine + OH -> ...
269 reactionData = new G4DNAMolecularReactionData(
270 6.10e9*(1e-3*m3/(mole*s)), cytosine, OH);
271 reactionData->AddProduct(damage_cytosine);
272 theReactionTable->SetReaction(reactionData);
273
274 // Hydrated e- and DNA
275
276 // Deoxyribose + Hydrated e- -> ...
277 reactionData = new G4DNAMolecularReactionData(
278 0.01e9*(1e-3*m3/(mole*s)), deoxyribose, e_aq);
279 reactionData->AddProduct(damage_deoxyribose);
280 theReactionTable->SetReaction(reactionData);
281
282 // adenine + Hydrated e- -> ...
283 reactionData = new G4DNAMolecularReactionData(
284 9e9*(1e-3*m3/(mole*s)), adenine, e_aq);
285 reactionData->AddProduct(damage_adenine);
286 theReactionTable->SetReaction(reactionData);
287
288 // guanine + Hydrated e- -> ...
289 reactionData = new G4DNAMolecularReactionData(
290 14e9*(1e-3*m3/(mole*s)), guanine, e_aq);
291 reactionData->AddProduct(damage_guanine);
292 theReactionTable->SetReaction(reactionData);
293
294 // thymine + Hydrated e- -> ...
295 reactionData = new G4DNAMolecularReactionData(
296 18e9*(1e-3*m3/(mole*s)), thymine, e_aq);
297 reactionData->AddProduct(damage_thymine);
298 theReactionTable->SetReaction(reactionData);
299
300 // cytosine + Hydrated e- -> ...
301 reactionData = new G4DNAMolecularReactionData(
302 13e9*(1e-3*m3/(mole*s)), cytosine, e_aq);
303 reactionData->AddProduct(damage_cytosine);
304 theReactionTable->SetReaction(reactionData);
305
306 // Radical H and DNA
307
308 // Deoxyribose + Radical H -> ...
309 reactionData = new G4DNAMolecularReactionData(
310 0.029e9*(1e-3*m3/(mole*s)), deoxyribose, H);
311 reactionData->AddProduct(damage_deoxyribose);
312 //eactionData->SetEffectiveReactionRadius(0);
313
314 theReactionTable->SetReaction(reactionData);
315
316 // adenine + Radical H -> ...
317 reactionData = new G4DNAMolecularReactionData(
318 0.10e9*(1e-3*m3/(mole*s)), adenine, H);
319 reactionData->AddProduct(damage_adenine);
320 theReactionTable->SetReaction(reactionData);
321
322 // thymine + Radical H -> ...
323 reactionData = new G4DNAMolecularReactionData(
324 0.57e9*(1e-3*m3/(mole*s)), thymine, H);
325 reactionData->AddProduct(damage_thymine);
326 theReactionTable->SetReaction(reactionData);
327
328 // cytosine + Radical H -> ...
329 reactionData = new G4DNAMolecularReactionData(
330 0.092e9*(1e-3*m3/(mole*s)), cytosine, H);
331 reactionData->AddProduct(damage_cytosine);
332 theReactionTable->SetReaction(reactionData);
333
334 //histone + all molecules -> modification(or "damage")
335
336 reactionData = new G4DNAMolecularReactionData(
337 0.0*(1e-3*m3/(mole*s)), histone, OH);
338 reactionData->AddProduct(histone);
339 reactionData->SetEffectiveReactionRadius(
340 2.4*nm + G4OH::Definition()->GetVanDerVaalsRadius());
341 theReactionTable->SetReaction(reactionData);
342
343 reactionData = new G4DNAMolecularReactionData(
344 0.0*(1e-3*m3/(mole*s)), histone, OHm);
345 reactionData->AddProduct(histone);
346 reactionData->SetEffectiveReactionRadius(
347 2.4*nm + G4OH::Definition()->GetVanDerVaalsRadius());
348 theReactionTable->SetReaction(reactionData);
349
350 reactionData = new G4DNAMolecularReactionData(
351 0.0*(1e-3*m3/(mole*s)), histone, e_aq);
352 reactionData->AddProduct(histone);
353 reactionData->SetEffectiveReactionRadius(
354 2.4*nm + G4Electron_aq::Definition()->GetVanDerVaalsRadius());
355 theReactionTable->SetReaction(reactionData);
356
357 reactionData = new G4DNAMolecularReactionData(
358 0.0*(1e-3*m3/(mole*s)), histone, H2);
359 reactionData->AddProduct(histone);
360 reactionData->SetEffectiveReactionRadius(
361 2.4*nm + G4H2::Definition()->GetVanDerVaalsRadius());
362 theReactionTable->SetReaction(reactionData);
363
364 reactionData = new G4DNAMolecularReactionData(
365 0.0*(1e-3*m3/(mole*s)), histone, H3Op);
366 reactionData->AddProduct(histone);
367 reactionData->SetEffectiveReactionRadius(
368 2.4*nm + G4H3O::Definition()->GetVanDerVaalsRadius());
369 theReactionTable->SetReaction(reactionData);
370
371 reactionData = new G4DNAMolecularReactionData(
372 0.0*(1e-3*m3/(mole*s)), histone, H);
373 reactionData->AddProduct(histone);
374 reactionData->SetEffectiveReactionRadius(
375 2.4*nm + G4Hydrogen::Definition()->GetVanDerVaalsRadius());
376 theReactionTable->SetReaction(reactionData);
377
378 reactionData = new G4DNAMolecularReactionData(
379 0.0*(1e-3*m3/(mole*s)), histone, H2O2);
380 reactionData->AddProduct(histone);
381 reactionData->SetEffectiveReactionRadius(
382 2.4*nm + G4H2O2::Definition()->GetVanDerVaalsRadius());
383 theReactionTable->SetReaction(reactionData);
384}
385
386//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
387
389{
390 auto pPhysicsListHelper =
392 G4VProcess* pProcess =
394 FindProcess("e-_G4DNAVibExcitation", "e-");
395
396 if (pProcess != nullptr)
397 {
398 G4DNAVibExcitation* pVibExcitation =
399 (G4DNAVibExcitation*) pProcess;
400 G4VEmModel* pModel = pVibExcitation->EmModel();
401 G4DNASancheExcitationModel* pSancheExcitationMod =
402 dynamic_cast<G4DNASancheExcitationModel*>(pModel);
403 if(pSancheExcitationMod != nullptr)
404 {
405 pSancheExcitationMod->ExtendLowEnergyLimit(0.025 * eV);
406 }
407 }
408
409//===============================================================
410// Electron Solvatation
411//
413 FindProcess("e-_G4DNAElectronSolvation", "e-");
414
415 if (pProcess == nullptr)
416 {
417 pPhysicsListHelper->
419 "e-_G4DNAElectronSolvation"), G4Electron::Definition());
420 }
421
422//===============================================================
423// Define processes for molecules
424//
425 G4MoleculeTable* pMoleculeTable =
428 pMoleculeTable->GetDefintionIterator();
429 iterator.reset();
430 while (iterator())
431 {
432 G4MoleculeDefinition* pMoleculeDef = iterator.value();
433
434 if(pMoleculeDef != G4H2O::Definition())
435 {
436 G4DNABrownianTransportation* pBrownianTransport =
438 pPhysicsListHelper->
439 RegisterProcess(pBrownianTransport, pMoleculeDef);
440 }
441 else
442 {
443 pMoleculeDef->GetProcessManager()->
444 AddRestProcess(new G4DNAElectronHoleRecombination(), 2);
445 G4DNAMolecularDissociation* pDissociationProcess =
446 new G4DNAMolecularDissociation("H2O_DNAMolecularDecay");
447 pDissociationProcess->SetDisplacer(pMoleculeDef,
449 pDissociationProcess->SetVerboseLevel(1);
450
451 pMoleculeDef->GetProcessManager()->
452 AddRestProcess(pDissociationProcess, 1);
453 }
454 }
456}
457
458
459//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
460
462G4DNAMolecularReactionTable* reactionTable)
463{
464 G4VDNAReactionModel* reactionRadiusComputer =
466 reactionTable->PrintTable(reactionRadiusComputer);
467
468 G4DNAMolecularStepByStepModel* stepByStep =
470 stepByStep->SetReactionModel(reactionRadiusComputer);
471
472 RegisterTimeStepModel(stepByStep, 0);
473}
#define G4_DECLARE_PHYSCONSTR_FACTORY(physics_constructor)
static G4Adenine * Definition()
static G4Cytosine * Definition()
static G4DNAChemistryManager * Instance()
void SetChemistryList(G4VUserChemistryList &)
void SetDisplacer(Species *, Displacer *)
void SetEffectiveReactionRadius(G4double radius)
void SetReaction(G4double observedReactionRate, Reactant *reactive1, Reactant *reactive2)
void PrintTable(G4VDNAReactionModel *=nullptr)
void SetReactionModel(G4VDNAReactionModel *)
static G4DamagedAdenine * Definition()
static G4DamagedCytosine * Definition()
static G4DamagedDeoxyribose * Definition()
static G4DamagedGuanine * Definition()
static G4DamagedThymine * Definition()
static G4Deoxyribose * Definition()
static G4Electron_aq * Definition()
static G4Electron * Definition()
Definition G4Electron.cc:45
void ConstructReactionTable(G4DNAMolecularReactionTable *pTable) override
void ConstructTimeStepModel(G4DNAMolecularReactionTable *pTable) override
static G4Guanine * Definition()
static G4H2O2 * Definition()
Definition G4H2O2.cc:45
static G4H2O * Definition()
Definition G4H2O.cc:42
static G4H3O * Definition()
Definition G4H3O.cc:46
static G4Histone * Definition()
static G4Hydrogen * Definition()
Definition G4Hydrogen.cc:45
static G4ModifiedHistone * Definition()
G4MolecularConfiguration * GetConfiguration(const G4String &, bool mustExist=true)
G4MoleculeDefinitionIterator GetDefintionIterator()
static G4MoleculeTable * Instance()
static G4OH * Definition()
Definition G4OH.cc:45
G4ProcessManager * GetProcessManager() const
static G4Phosphate * Definition()
static G4PhysicsListHelper * GetPhysicsListHelper()
static G4ProcessTable * GetProcessTable()
static G4Thymine * Definition()
G4VEmModel * EmModel(size_t index=0) const
G4bool RegisterProcess(G4VProcess *process, G4ParticleDefinition *particle)
void SetVerboseLevel(G4int value)
void RegisterTimeStepModel(G4VITStepModel *timeStepModel, G4double startingTime=0)