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25 //
26 //
27 // Modified by Z. Francis, S. Incerti to handl
28 // && inverse rudd function sampling 26-10-201
29 //
30 // Rewitten by V.Ivanchenko 21.05.2023
31 //
32
33 #include "G4EmCorrections.hh"
34 #include "G4DNARuddIonisationExtendedModel.hh"
35 #include "G4PhysicalConstants.hh"
36 #include "G4SystemOfUnits.hh"
37 #include "G4UAtomicDeexcitation.hh"
38 #include "G4LossTableManager.hh"
39 #include "G4NistManager.hh"
40 #include "G4DNAChemistryManager.hh"
41 #include "G4DNAMolecularMaterial.hh"
42
43 #include "G4IonTable.hh"
44 #include "G4DNARuddAngle.hh"
45 #include "G4DeltaAngle.hh"
46 #include "G4Exp.hh"
47 #include "G4Log.hh"
48 #include "G4Pow.hh"
49 #include "G4Alpha.hh"
50 #include "G4Proton.hh"
51
52 //....oooOO0OOooo........oooOO0OOooo........oo
53
54 G4DNACrossSectionDataSet* G4DNARuddIonisationE
55 G4DNACrossSectionDataSet* G4DNARuddIonisationE
56 G4DNACrossSectionDataSet* G4DNARuddIonisationE
57 const std::vector<G4double>* G4DNARuddIonisati
58
59 namespace
60 {
61 const G4double scaleFactor = CLHEP::m*CLHEP:
62 const G4double tolerance = 1*CLHEP::eV;
63 const G4double Ry = 13.6*CLHEP::eV;
64
65 // Following values provided by M. Dingfelde
66 const G4double Bj[5] = {12.60*CLHEP::eV, 14.
67 32.20*CLHEP::eV, 539
68 }
69
70 //....oooOO0OOooo........oooOO0OOooo........oo
71
72 G4DNARuddIonisationExtendedModel::G4DNARuddIon
73
74 : G4VEmModel(nam)
75 {
76 fEmCorrections = G4LossTableManager::Instanc
77 fGpow = G4Pow::GetInstance();
78 fLowestEnergy = 100*CLHEP::eV;
79 fLimitEnergy = 1*CLHEP::keV;
80
81 // Mark this model as "applicable" for atomi
82 SetDeexcitationFlag(true);
83
84 // Define default angular generator
85 SetAngularDistribution(new G4DNARuddAngle())
86
87 if (nullptr == xshelium) { LoadData(); }
88 }
89
90 //....oooOO0OOooo........oooOO0OOooo........oo
91
92 G4DNARuddIonisationExtendedModel::~G4DNARuddIo
93 {
94 if(isFirst) {
95 for(auto & i : xsdata) { delete i; }
96 }
97 }
98
99 //....oooOO0OOooo........oooOO0OOooo........oo
100
101 void G4DNARuddIonisationExtendedModel::LoadDat
102 {
103 // initialisation of static data once
104 isFirst = true;
105 G4String filename("dna/sigma_ionisation_h_ru
106 xsdata[0] = new G4DNACrossSectionDataSet(new
107 xsdata[0]->LoadData(filename);
108
109 filename = "dna/sigma_ionisation_p_rudd";
110 xsdata[1] = new G4DNACrossSectionDataSet(new
111 xsdata[1]->LoadData(filename);
112
113 filename = "dna/sigma_ionisation_alphapluspl
114 xsdata[2] = new G4DNACrossSectionDataSet(new
115 xsdata[2]->LoadData(filename);
116
117 filename = "dna/sigma_ionisation_li_rudd";
118 xsdata[3] = new G4DNACrossSectionDataSet(new
119 xsdata[3]->LoadData(filename);
120
121 filename = "dna/sigma_ionisation_be_rudd";
122 xsdata[4] = new G4DNACrossSectionDataSet(new
123 xsdata[4]->LoadData(filename);
124
125 filename = "dna/sigma_ionisation_b_rudd";
126 xsdata[5] = new G4DNACrossSectionDataSet(new
127 xsdata[5]->LoadData(filename);
128
129 filename = "dna/sigma_ionisation_c_rudd";
130 xsdata[6] = new G4DNACrossSectionDataSet(new
131 xsdata[6]->LoadData(filename);
132
133 filename = "dna/sigma_ionisation_n_rudd";
134 xsdata[7] = new G4DNACrossSectionDataSet(new
135 xsdata[7]->LoadData(filename);
136
137 filename = "dna/sigma_ionisation_o_rudd";
138 xsdata[8] = new G4DNACrossSectionDataSet(new
139 xsdata[8]->LoadData(filename);
140
141 filename = "dna/sigma_ionisation_si_rudd";
142 xsdata[14] = new G4DNACrossSectionDataSet(ne
143 xsdata[14]->LoadData(filename);
144
145 filename = "dna/sigma_ionisation_fe_rudd";
146 xsdata[26] = new G4DNACrossSectionDataSet(ne
147 xsdata[26]->LoadData(filename);
148
149 filename = "dna/sigma_ionisation_alphaplus_r
150 xsalphaplus = new G4DNACrossSectionDataSet(n
151 xsalphaplus->LoadData(filename);
152
153 filename = "dna/sigma_ionisation_he_rudd";
154 xshelium = new G4DNACrossSectionDataSet(new
155 xshelium->LoadData(filename);
156
157 // to avoid possible threading problem fill
158 auto water = G4NistManager::Instance()->Find
159 fpWaterDensity =
160 G4DNAMolecularMaterial::Instance()->GetNum
161 }
162
163 //....oooOO0OOooo........oooOO0OOooo........oo
164
165 void G4DNARuddIonisationExtendedModel::Initial
166
167 {
168 if (p != fParticle) { SetParticle(p); }
169
170 // particle change object may be externally
171 if (nullptr == fParticleChangeForGamma) {
172 fParticleChangeForGamma = GetParticleChang
173 }
174
175 // initialisation once in each thread
176 if (!isInitialised) {
177 isInitialised = true;
178 const G4String& pname = fParticle->GetPart
179 if (pname == "proton") {
180 idx = 1;
181 xscurrent = xsdata[1];
182 fElow = fLowestEnergy;
183 } else if (pname == "hydrogen") {
184 idx = 0;
185 xscurrent = xsdata[0];
186 fElow = fLowestEnergy;
187 } else if (pname == "alpha") {
188 idx = 1;
189 xscurrent = xsdata[2];
190 isHelium = true;
191 fElow = fLimitEnergy;
192 } else if (pname == "alpha+") {
193 idx = 1;
194 isHelium = true;
195 xscurrent = xsalphaplus;
196 fElow = fLimitEnergy;
197 // The following values are provided by
198 slaterEffectiveCharge[0]=2.0;
199 slaterEffectiveCharge[1]=2.0;
200 slaterEffectiveCharge[2]=2.0;
201 sCoefficient[0]=0.7;
202 sCoefficient[1]=0.15;
203 sCoefficient[2]=0.15;
204 } else if (pname == "helium") {
205 idx = 0;
206 isHelium = true;
207 fElow = fLimitEnergy;
208 xscurrent = xshelium;
209 slaterEffectiveCharge[0]=1.7;
210 slaterEffectiveCharge[1]=1.15;
211 slaterEffectiveCharge[2]=1.15;
212 sCoefficient[0]=0.5;
213 sCoefficient[1]=0.25;
214 sCoefficient[2]=0.25;
215 } else {
216 isIon = true;
217 idx = -1;
218 xscurrent = xsdata[1];
219 fElow = fLowestEnergy;
220 }
221 // defined stationary mode
222 statCode = G4EmParameters::Instance()->DNA
223
224 // initialise atomic de-excitation
225 fAtomDeexcitation = G4LossTableManager::In
226
227 if (verbose > 0) {
228 G4cout << "### G4DNARuddIonisationExtend
229 << "/n idx=" << idx << " isIon=" <<
230 << " isHelium=" << isHelium << G4endl;
231 }
232 }
233 }
234
235 //....oooOO0OOooo........oooOO0OOooo........oo
236
237 void G4DNARuddIonisationExtendedModel::SetPart
238 {
239 fParticle = p;
240 fMass = p->GetPDGMass();
241 fMassRate = (isIon) ? CLHEP::proton_mass_c2/
242 }
243
244 //....oooOO0OOooo........oooOO0OOooo........oo
245
246 G4double
247 G4DNARuddIonisationExtendedModel::CrossSection
248
249
250
251 {
252 // check if model is applicable for given ma
253 G4double density = (material->GetIndex() < f
254 ? (*fpWaterDensity)[material->GetIndex()]
255 if (0.0 == density) { return 0.0; }
256
257 // ion may be different
258 if (fParticle != part) { SetParticle(part);
259
260 // ion shoud be stopped - check on kinetic e
261 if (kinE < fLowestEnergy) { return DBL_MAX;
262
263 G4double e = kinE*fMassRate;
264
265 G4double sigma = (e > fElow) ? xscurrent->Fi
266 : xscurrent->FindValue(fElow) * e / fElow;
267
268 if (idx == -1) {
269 sigma *= fEmCorrections->EffectiveChargeSq
270 }
271
272 sigma *= density;
273
274 if (verbose > 1) {
275 G4cout << "G4DNARuddIonisationExtendedMode
276 << " Ekin(keV)=" << kinE/CLHEP::keV
277 << " sigma(cm^2)=" << sigma/CLHEP::
278 }
279 return sigma;
280 }
281
282 //....oooOO0OOooo........oooOO0OOooo........oo
283
284 void
285 G4DNARuddIonisationExtendedModel::SampleSecond
286
287
288
289 {
290 const G4ParticleDefinition* pd = dpart->GetD
291 if (fParticle != pd) { SetParticle(pd); }
292
293 // stop ion with energy below low energy lim
294 G4double kinE = dpart->GetKineticEnergy();
295 // ion shoud be stopped - check on kinetic e
296 if (kinE <= fLowestEnergy) {
297 fParticleChangeForGamma->SetProposedKineti
298 fParticleChangeForGamma->ProposeTrackStatu
299 fParticleChangeForGamma->ProposeLocalEnerg
300 return;
301 }
302
303 G4int shell = SelectShell(kinE*fMassRate);
304 G4double bindingEnergy = (useDNAWaterStructu
305 ? waterStructure.IonisationEnergy(shell) :
306
307 //Si: additional protection if tcs interpola
308 if (kinE < bindingEnergy) { return; }
309
310 G4double esec = SampleElectronEnergy(kinE, s
311 G4double esum = 0.0;
312
313 // sample deexcitation
314 // here we assume that H2O electronic levels
315 // this can be considered true with a rough
316 G4int Z = 8;
317 G4ThreeVector deltaDir =
318 GetAngularDistribution()->SampleDirectionF
319
320 // SI: only atomic deexcitation from K shell
321 if(fAtomDeexcitation != nullptr && shell ==
322 auto as = G4AtomicShellEnumerator(0);
323 auto ashell = fAtomDeexcitation->GetAtomic
324 fAtomDeexcitation->GenerateParticles(fvect
325
326 // compute energy sum from de-excitation
327 for (auto const & ptr : *fvect) {
328 esum += ptr->GetKineticEnergy();
329 }
330 }
331 // check energy balance
332 // remaining excitation energy of water mole
333 G4double exc = bindingEnergy - esum;
334
335 // remaining projectile energy
336 G4double scatteredEnergy = kinE - bindingEne
337 if(scatteredEnergy < -tolerance || exc < -to
338 G4cout << "G4DNARuddIonisationExtendedMode
339 << "negative final E(keV)=" << scat
340 << kinE/CLHEP::keV << " " << pd->G
341 << " Edelta(keV)=" << esec/CLHEP::k
342 << G4endl;
343 }
344
345 // projectile
346 if (!statCode) {
347 fParticleChangeForGamma->SetProposedKineti
348 fParticleChangeForGamma->ProposeLocalEnerg
349 } else {
350 fParticleChangeForGamma->SetProposedKineti
351 fParticleChangeForGamma->ProposeLocalEnerg
352 }
353
354 // delta-electron
355 auto dp = new G4DynamicParticle(G4Electron:
356 fvect->push_back(dp);
357
358 // create radical
359 const G4Track* theIncomingTrack = fParticleC
360 G4DNAChemistryManager::Instance()->CreateWat
361 theIncomingTrack);
362 }
363
364 //....oooOO0OOooo........oooOO0OOooo........oo
365
366 G4int G4DNARuddIonisationExtendedModel::Select
367 {
368 G4double sum = 0.0;
369 G4double xs;
370 for (G4int i=0; i<5; ++i) {
371 auto ptr = xscurrent->GetComponent(i);
372 xs = (e > fElow) ? ptr->FindValue(e) : ptr
373 sum += xs;
374 fTemp[i] = sum;
375 }
376 sum *= G4UniformRand();
377 for (G4int i=0; i<5; ++i) {
378 if (sum <= fTemp[i]) { return i; }
379 }
380 return 0;
381 }
382
383 //....oooOO0OOooo........oooOO0OOooo........oo
384
385 G4double G4DNARuddIonisationExtendedModel::Max
386 {
387 // kinematic limit
388 G4double tau = kine/fMass;
389 G4double gam = 1.0 + tau;
390 G4double emax = 2.0*CLHEP::electron_mass_c2*
391
392 // Initialisation of sampling
393 G4double A1, B1, C1, D1, E1, A2, B2, C2, D2;
394 if (shell == 4) {
395 //Data For Liquid Water K SHELL from Dingf
396 A1 = 1.25;
397 B1 = 0.5;
398 C1 = 1.00;
399 D1 = 1.00;
400 E1 = 3.00;
401 A2 = 1.10;
402 B2 = 1.30;
403 C2 = 1.00;
404 D2 = 0.00;
405 alphaConst = 0.66;
406 } else {
407 //Data For Liquid Water from Dingfelder (P
408 A1 = 1.02;
409 B1 = 82.0;
410 C1 = 0.45;
411 D1 = -0.80;
412 E1 = 0.38;
413 A2 = 1.07;
414 // Value provided by M. Dingfelder (priv.
415 B2 = 11.6;
416 C2 = 0.60;
417 D2 = 0.04;
418 alphaConst = 0.64;
419 }
420 bEnergy = Bj[shell];
421 G4double v2 = 0.25*emax/(bEnergy*gam*gam);
422 v = std::sqrt(v2);
423 u = Ry/bEnergy;
424 wc = 4.*v2 - 2.*v - 0.25*u;
425
426 G4double L1 = (C1 * fGpow->powA(v, D1)) / (1
427 G4double L2 = C2 * fGpow->powA(v, D2);
428 G4double H1 = (A1 * G4Log(1. + v2)) / (v2 +
429 G4double H2 = (A2 / v2) + (B2 / (v2 * v2));
430
431 F1 = L1 + H1;
432 F2 = (L2 * H2) / (L2 + H2);
433 return emax;
434 }
435
436 //....oooOO0OOooo........oooOO0OOooo........oo
437
438 G4double G4DNARuddIonisationExtendedModel::Sam
439
440 {
441 G4double emax = MaxEnergy(kine, shell);
442 // compute cumulative probability function
443 G4double step = 1*CLHEP::eV;
444 auto nn = (G4int)(emax/step);
445 nn = std::min(std::max(nn, 10), 100);
446 step = emax/(G4double)nn;
447
448 // find max probability
449 G4double pmax = ProbabilityFunction(kine, 0.
450 //G4cout << "## E(keV)=" << kine/keV << " em
451 // << " pmax(0)=" << pmax << " shell="
452
453 G4double e0 = 0.0; // energy with max probab
454 // 2 areas after point with max probability
455 G4double e1 = emax;
456 G4double e2 = emax;
457 G4double p1 = 0.0;
458 G4double p2 = 0.0;
459 const G4double f = 0.25;
460
461 // find max probability
462 G4double e = 0.0;
463 G4double p = 0.0;
464 for (G4int i=0; i<nn; ++i) {
465 e += step;
466 p = ProbabilityFunction(kine, e, shell);
467 if (p > pmax) {
468 pmax = p;
469 e0 = e;
470 } else {
471 break;
472 }
473 }
474 // increase step to be more effective
475 step *= 2.0;
476 // 2-nd area
477 for (G4int i=0; i<nn; ++i) {
478 e += step;
479 if (std::abs(e - emax) < step) {
480 e1 = emax;
481 break;
482 }
483 p = ProbabilityFunction(kine, e, shell);
484 if (p < f*pmax) {
485 p1 = p;
486 e1 = e;
487 break;
488 }
489 }
490 // 3-d area
491 if (e < emax) {
492 for (G4int i=0; i<nn; ++i) {
493 e += step;
494 if (std::abs(e - emax) < step) {
495 e2 = emax;
496 break;
497 }
498 p = ProbabilityFunction(kine, e, shell);
499 if (p < f*p1) {
500 p2 = p;
501 e2 = e;
502 break;
503 }
504 }
505 }
506 pmax *= 1.05;
507 // regression method with 3 regions
508 G4double s0 = pmax*e1;
509 G4double s1 = s0 + p1 * (e2 - e1);
510 G4double s2 = s1 + p2 * (emax - e2);
511 s0 = (s0 == s1) ? 1.0 : s0 / s2;
512 s1 = (s1 == s2) ? 1.0 : s1 / s2;
513
514 //G4cout << "pmax=" << pmax << " e1(keV)=" <
515 // << " p2=" << p2 << " s0=" << s0 << " s1
516
517 // sampling
518 G4int count = 0;
519 G4double ymax, y, deltae;
520 for (G4int i = 0; i<100000; ++i) {
521 G4double q = G4UniformRand();
522 if (q <= s0) {
523 ymax = pmax;
524 deltae = e1 * q / s0;
525 } else if (q <= s1) {
526 ymax = p1;
527 deltae = e1 + (e2 - e1) * (q - s0) / (s1
528 } else {
529 ymax = p2;
530 deltae = e2 + (emax - e2) * (q - s1) / (
531 }
532 y = ProbabilityFunction(kine, deltae, shel
533 //G4cout << " " << i << ". deltae=" <<
534 // << " y=" << y << " ymax=" << ymax
535 if (y > ymax && count < 10) {
536 ++count;
537 G4cout << "G4DNARuddIonisationExtendedMo
538 << fParticle->GetParticleName() << " E(
539 << " Edelta(keV)=" << deltae/CLHEP::keV
540 << " y=" << y << " ymax=" << ymax << "
541 }
542 if (ymax * G4UniformRand() <= y) {
543 return deltae;
544 }
545 }
546 deltae = std::min(e0 + step, 0.5*emax);
547 return deltae;
548 }
549
550 //....oooOO0OOooo........oooOO0OOooo........oo
551
552 G4double G4DNARuddIonisationExtendedModel::Pro
553
554
555 {
556 // Shells ids are 0 1 2 3 4 (4 is k shell)
557 // !!Attention, "energyTransfer" here is the
558 // that the secondary kinetic en
559 //
560 // ds S F1(nu) +
561 // ---- = G(k) * ---- -----------------
562 // dw Bj (1+w)^3 * [1 + e
563 //
564 // w is the secondary electron kinetic Energ
565 //
566 // All the other parameters can be found in
567 //
568 // M.Eugene Rudd, 1988, User-Friendly model
569 // electrons from protons or electron collis
570 //
571 G4double w = deltae/bEnergy;
572 G4double x = alphaConst*(w - wc)/v;
573 G4double y = (x > -15.) ? 1.0 + G4Exp(x) : 1
574
575 G4double res = CorrectionFactor(kine, shell)
576 (fGpow->powN((1. + w)/u, 3) * y);
577
578 if (isHelium) {
579 G4double energyTransfer = deltae + bEnergy
580 G4double Zeff = 2.0 -
581 (sCoefficient[0] * S_1s(kine, energyTran
582 sCoefficient[1] * S_2s(kine, energyTran
583 sCoefficient[2] * S_2p(kine, energyTran
584
585 res *= Zeff * Zeff;
586 }
587 return std::max(res, 0.0);
588 }
589
590 //....oooOO0OOooo........oooOO0OOooo........oo
591
592 G4double G4DNARuddIonisationExtendedModel::Com
593 const G4ParticleDefinition* p, G4doub
594 {
595 if (fParticle != p) { SetParticle(p); }
596 MaxEnergy(e, shell);
597 return ProbabilityFunction(e, deltae, shell)
598 }
599
600 //....oooOO0OOooo........oooOO0OOooo........oo
601
602 G4double G4DNARuddIonisationExtendedModel::S_1
603
604
605
606 {
607 // 1 - e^(-2r) * ( 1 + 2 r + 2 r^2)
608 // Dingfelder, in Chattanooga 2005 proceedin
609
610 G4double r = Rh(kine, energyTransfer, slater
611 G4double value = 1. - G4Exp(-2 * r) * ( ( 2.
612 return value;
613 }
614
615 //....oooOO0OOooo........oooOO0OOooo........oo
616
617 G4double G4DNARuddIonisationExtendedModel::S_2
618
619
620
621 {
622 // 1 - e^(-2 r) * ( 1 + 2 r + 2 r^2 + 2 r^4)
623 // Dingfelder, in Chattanooga 2005 proceedin
624
625 G4double r = Rh(kine, energyTransfer, slater
626 G4double value =
627 1. - G4Exp(-2 * r) * (((2. * r * r + 2.) *
628
629 return value;
630 }
631
632 //....oooOO0OOooo........oooOO0OOooo........oo
633
634 G4double G4DNARuddIonisationExtendedModel::S_2
635
636
637
638 {
639 // 1 - e^(-2 r) * ( 1 + 2 r + 2 r^2 + 4/3 r^
640 // Dingfelder, in Chattanooga 2005 proceedin
641
642 G4double r = Rh(kine, energyTransfer, slater
643 G4double value =
644 1. - G4Exp(-2 * r) * (((( 2./3. * r + 4./3
645
646 return value;
647 }
648
649 //....oooOO0OOooo........oooOO0OOooo........oo
650
651 G4double G4DNARuddIonisationExtendedModel::Rh(
652
653 {
654 // The following values are provided by M. D
655 // Dingfelder, in Chattanooga 2005 proceedin
656
657 G4double escaled = CLHEP::electron_mass_c2/f
658 const G4double H = 13.60569172 * CLHEP::eV;
659 G4double value = 2.0*std::sqrt(escaled / H)*
660
661 return value;
662 }
663
664 //....oooOO0OOooo........oooOO0OOooo........oo
665
666 G4double
667 G4DNARuddIonisationExtendedModel::CorrectionFa
668 {
669 // ZF Shortened
670 G4double res = 1.0;
671 if (shell < 4 && 0 != idx) {
672 const G4double ln10 = fGpow->logZ(10);
673 G4double x = 2.0*((G4Log(kine/CLHEP::eV)/l
674 // The following values are provided by M.
675 res = 0.6/(1.0 + G4Exp(x)) + 0.9;
676 }
677 return res;
678 }
679
680 //....oooOO0OOooo........oooOO0OOooo........oo
681