source: trunk/source/materials/src/G4Element.cc @ 1315

Last change on this file since 1315 was 1315, checked in by garnier, 14 years ago

update geant4-09-04-beta-cand-01 interfaces-V09-03-09 vis-V09-03-08
File size: 15.8 KB
Line 
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26//
27// $Id: G4Element.cc,v 1.35 2010/04/30 13:19:26 vnivanch Exp $
28// GEANT4 tag $Name: geant4-09-04-beta-cand-01 $
29//
30//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
31
32// 26-06-96: Code uses operators (+=, *=, ++, -> etc.) correctly, P. Urban
33// 09-07-96: new data members added by L.Urban
34// 17-01-97: aesthetic rearrangement, M.Maire
35// 20-01-97: Compute Tsai's formula for the rad length, M.Maire
36// 21-01-97: remove mixture flag, M.Maire
37// 24-01-97: ComputeIonisationParameters().
38//           new data member: fTaul, M.Maire
39// 29-01-97: Forbidden to create Element with Z<1 or N<Z, M.Maire
40// 20-03-97: corrected initialization of pointers, M.Maire
41// 28-04-98: atomic subshell binding energies stuff, V. Grichine 
42// 09-07-98: Ionisation parameters removed from the class, M.Maire
43// 16-11-98: name Subshell -> Shell; GetBindingEnergy() (mma)
44// 09-03-01: assignement operator revised (mma)
45// 02-05-01: check identical Z in AddIsotope (marc)
46// 03-05-01: flux.precision(prec) at begin/end of operator<<
47// 13-09-01: suppression of the data member fIndexInTable
48// 14-09-01: fCountUse: nb of materials which use this element
49// 26-02-02: fIndexInTable renewed
50// 30-03-05: warning in GetElement(elementName)
51// 15-11-05: GetElement(elementName, G4bool warning=true)
52// 17-10-06: Add fNaturalAbandances (V.Ivanchenko)
53// 27-07-07, improve destructor (V.Ivanchenko)
54// 18-10-07, move definition of material index to ComputeDerivedQuantities (V.Ivanchenko)
55 
56//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
57
58#include "G4Element.hh"
59#include "G4AtomicShells.hh"
60#include <iomanip>
61
62G4ElementTable G4Element::theElementTable;
63
64//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
65
66// Constructor to Generate an element from scratch
67
68G4Element::G4Element(const G4String& name, const G4String& symbol,
69                     G4double zeff, G4double aeff)
70  : fName(name), fSymbol(symbol)                     
71{
72  G4int iz = (G4int)zeff;
73  if (zeff<1.) {
74    G4cout << "G4Element ERROR:  " << name << " Z= " << zeff
75           << " A= " << aeff/(g/mole) << G4endl; 
76    G4Exception (" ERROR from G4Element::G4Element !"
77                 " It is not allowed to create an Element with Z < 1" );
78  }
79  if (std::abs(zeff - iz) > perMillion) {
80    G4cout << "G4Element Warning:  " << name << " Z= " << zeff
81           << " A= " << aeff/(g/mole) << G4endl; 
82    G4cerr << name << " : WARNING from G4Element::G4Element !" 
83      " Trying to define an element as a mixture directly via effective Z."
84           << G4endl;
85  }
86
87  InitializePointers();
88
89  fZeff   = zeff;
90  fNeff   = aeff/(g/mole);
91  fAeff   = aeff;
92
93  if(fNeff < 1.0) fNeff = 1.0;
94
95  if (fNeff < zeff) {
96    G4cout << "G4Element ERROR:  " << name << " Z= " << zeff
97           << " A= " << fNeff << G4endl; 
98    G4Exception (" ERROR from G4Element::G4Element !"
99                 " Attempt to create an Element with N < Z !!!" );
100  }
101   
102  fNbOfAtomicShells      = G4AtomicShells::GetNumberOfShells(iz);
103  fAtomicShells          = new G4double[fNbOfAtomicShells];
104  fNbOfShellElectrons    = new G4int[fNbOfAtomicShells];
105
106  for (G4int i=0;i<fNbOfAtomicShells;i++) 
107  {
108    fAtomicShells[i] = G4AtomicShells::GetBindingEnergy(iz, i);
109    fNbOfShellElectrons[i] = G4AtomicShells::GetNumberOfElectrons(iz, i);
110  }
111  ComputeDerivedQuantities();
112}
113
114//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
115
116// Constructor to Generate element from a List of 'nIsotopes' isotopes, added
117// via AddIsotope
118
119G4Element::G4Element(const G4String& name,
120                     const G4String& symbol, G4int nIsotopes)
121  : fName(name),fSymbol(symbol)
122{
123  InitializePointers();
124
125  size_t n = size_t(nIsotopes);
126
127  theIsotopeVector         = new G4IsotopeVector(n,0);
128  fRelativeAbundanceVector = new G4double[nIsotopes];
129}
130
131//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
132
133// Add an isotope to the element
134
135void G4Element::AddIsotope(G4Isotope* isotope, G4double abundance)
136{
137  if (theIsotopeVector == 0) {
138    G4cout << "G4Element ERROR:  " << fName << G4endl; 
139    G4Exception ("ERROR from G4Element::AddIsotope!"
140                 " Trying to add an Isotope before contructing the element.");
141  }
142  G4int iz = isotope->GetZ();
143
144  // filling ...
145  if ( fNumberOfIsotopes < theIsotopeVector->size() ) {
146    // check same Z
147    if (fNumberOfIsotopes==0) fZeff = G4double(iz);
148    else if (G4double(iz) != fZeff) { 
149      G4Exception ("ERROR from G4Element::AddIsotope!"
150                   " Try to add isotopes with different Z");
151    }
152    //Z ok   
153    fRelativeAbundanceVector[fNumberOfIsotopes] = abundance;
154    (*theIsotopeVector)[fNumberOfIsotopes] = isotope;
155    ++fNumberOfIsotopes;
156    isotope->increaseCountUse();
157  } else {
158    G4cout << "G4Element ERROR:  " << fName << G4endl; 
159    G4Exception ("ERROR from G4Element::AddIsotope!" 
160                 " Attempt to add more than the declared number of isotopes.");
161  }
162
163  // filled.
164  if ( fNumberOfIsotopes == theIsotopeVector->size() ) {
165    // Compute Neff, Aeff
166    G4double wtSum=0.0;
167
168    fNeff = fAeff = 0.0;
169    for (size_t i=0;i<fNumberOfIsotopes;i++) {
170      fNeff +=  fRelativeAbundanceVector[i]*(*theIsotopeVector)[i]->GetN();
171      fAeff +=  fRelativeAbundanceVector[i]*(*theIsotopeVector)[i]->GetA();
172      wtSum +=  fRelativeAbundanceVector[i];
173    }
174    fNeff /=  wtSum;
175    fAeff /=  wtSum;
176     
177    fNbOfAtomicShells = G4AtomicShells::GetNumberOfShells(iz);
178    fAtomicShells     = new G4double[fNbOfAtomicShells];
179    fNbOfShellElectrons = new G4int[fNbOfAtomicShells];
180
181    for ( G4int j = 0; j < fNbOfAtomicShells; j++ ) 
182    {
183      fAtomicShells[j]       = G4AtomicShells::GetBindingEnergy(iz, j);
184      fNbOfShellElectrons[j] = G4AtomicShells::GetNumberOfElectrons(iz, j);
185    }         
186    ComputeDerivedQuantities();
187
188  }
189}
190
191//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
192
193void G4Element::InitializePointers()
194{
195  theIsotopeVector = 0;
196  fRelativeAbundanceVector = 0;
197  fAtomicShells = 0;
198  fNbOfShellElectrons = 0;
199  fIonisation = 0;
200  fNumberOfIsotopes = 0;
201  fNaturalAbandances = false;
202}
203
204//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
205
206// Fake default constructor - sets only member data and allocates memory
207//                            for usage restricted to object persistency
208
209G4Element::G4Element( __void__& )
210  : fZeff(0), fNeff(0), fAeff(0), fNbOfAtomicShells(0), 
211    fAtomicShells(0), fNbOfShellElectrons(0), fNumberOfIsotopes(0), theIsotopeVector(0), 
212    fRelativeAbundanceVector(0), fCountUse(0), fIndexInTable(0), 
213    fCoulomb(0), fRadTsai(0), fIonisation(0)
214{
215}
216
217//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
218
219G4Element::~G4Element()
220{
221  //  G4cout << "### Destruction of element " << fName << " started" <<G4endl;
222
223  if (theIsotopeVector)         delete theIsotopeVector;
224  if (fRelativeAbundanceVector) delete [] fRelativeAbundanceVector;
225  if (fAtomicShells)            delete [] fAtomicShells;
226  if (fNbOfShellElectrons)      delete [] fNbOfShellElectrons;
227  if (fIonisation)              delete    fIonisation;
228 
229  //remove this element from theElementTable
230  theElementTable[fIndexInTable] = 0;
231}
232
233//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
234
235void G4Element::ComputeDerivedQuantities()
236{
237  // some basic functions of the atomic number
238
239  // Store in table
240  theElementTable.push_back(this);
241  fIndexInTable = theElementTable.size() - 1;
242     
243  // check if elements with same Z already exist
244  fIndexZ = 0; 
245  for (size_t J=0 ; J<fIndexInTable ; J++) {
246    if (theElementTable[J]->GetZ() == fZeff) fIndexZ++;
247  }
248  //nb of materials which use this element
249  fCountUse = 0;
250
251  // Radiation Length
252  ComputeCoulombFactor();
253  ComputeLradTsaiFactor(); 
254
255  // parameters for energy loss by ionisation
256  if (fIonisation) delete fIonisation; 
257  fIonisation = new G4IonisParamElm(fZeff);
258}
259
260//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
261
262void G4Element::ComputeCoulombFactor()
263{
264  //
265  //  Compute Coulomb correction factor (Phys Rev. D50 3-1 (1994) page 1254)
266
267  const G4double k1 = 0.0083 , k2 = 0.20206 ,k3 = 0.0020 , k4 = 0.0369 ;
268
269  G4double az2 = (fine_structure_const*fZeff)*(fine_structure_const*fZeff);
270  G4double az4 = az2 * az2;
271
272  fCoulomb = (k1*az4 + k2 + 1./(1.+az2))*az2 - (k3*az4 + k4)*az4;
273}
274
275//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
276
277void G4Element::ComputeLradTsaiFactor()
278{
279  //
280  //  Compute Tsai's Expression for the Radiation Length
281  //  (Phys Rev. D50 3-1 (1994) page 1254)
282
283  const G4double Lrad_light[]  = {5.31  , 4.79  , 4.74 ,  4.71} ;
284  const G4double Lprad_light[] = {6.144 , 5.621 , 5.805 , 5.924} ;
285 
286  const G4double logZ3 = std::log(fZeff)/3.;
287
288  G4double Lrad, Lprad;
289  G4int iz = (G4int)(fZeff+0.5) - 1 ;
290  if (iz <= 3) { Lrad = Lrad_light[iz] ;  Lprad = Lprad_light[iz] ; }
291    else { Lrad = std::log(184.15) - logZ3 ; Lprad = std::log(1194.) - 2*logZ3;}
292
293  fRadTsai = 4*alpha_rcl2*fZeff*(fZeff*(Lrad-fCoulomb) + Lprad); 
294}
295
296//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
297
298G4double G4Element::GetAtomicShell(G4int i) const
299{
300  if (i<0 || i>=fNbOfAtomicShells) {
301    G4Exception("Invalid argument in G4Element::GetAtomicShell");
302  }
303  return fAtomicShells[i];
304}
305
306//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
307
308G4int G4Element::GetNbOfShellElectrons(G4int i) const
309{
310  if (i<0 || i>=fNbOfAtomicShells) {
311    G4Exception("Invalid argument in G4Element::GetNbOfShellElectrons");
312  }
313  return fNbOfShellElectrons[i];
314}
315
316//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
317
318const G4ElementTable* G4Element::GetElementTable()
319{
320  return &theElementTable;
321}
322
323//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
324
325size_t G4Element::GetNumberOfElements()
326{
327  return theElementTable.size();
328}
329
330//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
331
332G4Element* G4Element::GetElement(G4String elementName, G4bool warning)
333{ 
334  // search the element by its name
335  for (size_t J=0 ; J<theElementTable.size() ; J++)
336   {
337     if (theElementTable[J]->GetName() == elementName)
338       return theElementTable[J];
339   }
340   
341  // the element does not exist in the table
342  if (warning) {
343  G4cout << "\n---> warning from G4Element::GetElement(). The element: "
344         << elementName << " does not exist in the table. Return NULL pointer."
345         << G4endl;
346  }   
347  return 0;   
348}
349
350//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
351
352G4Element::G4Element(G4Element& right)
353{
354  InitializePointers();
355  *this = right;
356
357  // Store this new element in table and set the index
358  theElementTable.push_back(this);
359  fIndexInTable = theElementTable.size() - 1; 
360}
361
362//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
363
364const G4Element& G4Element::operator=(const G4Element& right)
365{
366  if (this != &right)
367    {
368      fName                    = right.fName;
369      fSymbol                  = right.fSymbol;
370      fZeff                    = right.fZeff;
371      fNeff                    = right.fNeff;
372      fAeff                    = right.fAeff;
373     
374      if (fAtomicShells) delete [] fAtomicShells;     
375      fNbOfAtomicShells = right.fNbOfAtomicShells; 
376      fAtomicShells     = new G4double[fNbOfAtomicShells];
377
378      if (fNbOfShellElectrons) delete [] fNbOfShellElectrons;
379      fNbOfAtomicShells   = right.fNbOfAtomicShells;           
380      fNbOfShellElectrons = new G4int[fNbOfAtomicShells];
381
382      for ( G4int i = 0; i < fNbOfAtomicShells; i++ ) 
383      {     
384         fAtomicShells[i]     = right.fAtomicShells[i];
385         fNbOfShellElectrons[i] = right.fNbOfShellElectrons[i];
386      } 
387      if (theIsotopeVector) delete theIsotopeVector;
388      if (fRelativeAbundanceVector) delete [] fRelativeAbundanceVector;
389                 
390      fNumberOfIsotopes        = right.fNumberOfIsotopes;
391      if (fNumberOfIsotopes > 0)
392        {
393         theIsotopeVector         = new G4IsotopeVector(fNumberOfIsotopes,0);
394         fRelativeAbundanceVector = new G4double[fNumberOfIsotopes];
395         for (size_t i=0;i<fNumberOfIsotopes;i++)
396            {
397             (*theIsotopeVector)[i]      = (*right.theIsotopeVector)[i];
398             fRelativeAbundanceVector[i] = right.fRelativeAbundanceVector[i];
399            }
400        }   
401      ComputeDerivedQuantities();
402     } 
403  return *this;
404}
405
406//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
407
408G4int G4Element::operator==(const G4Element& right) const
409{
410  return (this == (G4Element*) &right);
411}
412
413//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
414
415G4int G4Element::operator!=(const G4Element& right) const
416{
417  return (this != (G4Element*) &right);
418}
419
420//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
421
422std::ostream& operator<<(std::ostream& flux, G4Element* element)
423{
424  std::ios::fmtflags mode = flux.flags();
425  flux.setf(std::ios::fixed,std::ios::floatfield);
426  G4long prec = flux.precision(3);
427 
428  flux
429    << " Element: " << element->fName   << " (" << element->fSymbol << ")"
430    << "   Z = " << std::setw(4) << std::setprecision(1) <<  element->fZeff
431    << "   N = " << std::setw(5) << std::setprecision(1) <<  element->fNeff
432    << "   A = " << std::setw(6) << std::setprecision(2)
433                 << (element->fAeff)/(g/mole) << " g/mole";
434   
435  for (size_t i=0; i<element->fNumberOfIsotopes; i++)
436  flux
437    << "\n   ---> " << (*(element->theIsotopeVector))[i] 
438    << "   abundance: " << std::setw(6) << std::setprecision(2) 
439    << (element->fRelativeAbundanceVector[i])/perCent << " %";
440   
441  flux.precision(prec);       
442  flux.setf(mode,std::ios::floatfield);         
443  return flux;
444}
445
446//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
447
448 std::ostream& operator<<(std::ostream& flux, G4Element& element)
449{
450  flux << &element;       
451  return flux;
452}
453
454//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
455     
456std::ostream& operator<<(std::ostream& flux, G4ElementTable ElementTable)
457{
458 //Dump info for all known elements
459   flux << "\n***** Table : Nb of elements = " << ElementTable.size() 
460        << " *****\n" << G4endl;
461       
462   for (size_t i=0; i<ElementTable.size(); i++) flux << ElementTable[i] 
463                                                     << G4endl << G4endl;
464
465   return flux;
466}
467     
468//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
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