source: trunk/source/materials/src/G4Element.cc @ 1240

Last change on this file since 1240 was 1196, checked in by garnier, 15 years ago

update CVS release candidate geant4.9.3.01
File size: 15.8 KB
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26//
27// $Id: G4Element.cc,v 1.34 2009/09/18 15:35:36 vnivanch Exp $
28// GEANT4 tag $Name: materials-V09-02-18 $
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 <iomanip>
60
61G4ElementTable G4Element::theElementTable;
62
63//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
64
65// Constructor to Generate an element from scratch
66
67G4Element::G4Element(const G4String& name, const G4String& symbol,
68                     G4double zeff, G4double aeff)
69  : fName(name), fSymbol(symbol)                     
70{
71  G4int iz = (G4int)zeff;
72  if (zeff<1.) {
73    G4cout << "G4Element ERROR:  " << name << " Z= " << zeff
74           << " A= " << aeff/(g/mole) << G4endl; 
75    G4Exception (" ERROR from G4Element::G4Element !"
76                 " It is not allowed to create an Element with Z < 1" );
77  }
78  if (std::abs(zeff - iz) > perMillion) {
79    G4cout << "G4Element Warning:  " << name << " Z= " << zeff
80           << " A= " << aeff/(g/mole) << G4endl; 
81    G4cerr << name << " : WARNING from G4Element::G4Element !" 
82      " Trying to define an element as a mixture directly via effective Z."
83           << G4endl;
84  }
85
86  InitializePointers();
87
88  fZeff   = zeff;
89  fNeff   = aeff/(g/mole);
90  fAeff   = aeff;
91
92  if(fNeff < 1.0) fNeff = 1.0;
93
94  if (fNeff < zeff) {
95    G4cout << "G4Element ERROR:  " << name << " Z= " << zeff
96           << " A= " << fNeff << G4endl; 
97    G4Exception (" ERROR from G4Element::G4Element !"
98                 " Attempt to create an Element with N < Z !!!" );
99  }
100   
101  fNbOfAtomicShells      = G4AtomicShells::GetNumberOfShells(iz);
102  fAtomicShells          = new G4double[fNbOfAtomicShells];
103  fNbOfShellElectrons    = new G4int[fNbOfAtomicShells];
104
105  for (G4int i=0;i<fNbOfAtomicShells;i++) 
106  {
107    fAtomicShells[i] = G4AtomicShells::GetBindingEnergy(iz, i);
108    fNbOfShellElectrons[i] = G4AtomicShells::GetNumberOfElectrons(iz, i);
109  }
110  ComputeDerivedQuantities();
111}
112
113//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
114
115// Constructor to Generate element from a List of 'nIsotopes' isotopes, added
116// via AddIsotope
117
118G4Element::G4Element(const G4String& name,
119                     const G4String& symbol, G4int nIsotopes)
120  : fName(name),fSymbol(symbol)
121{
122  InitializePointers();
123
124  size_t n = size_t(nIsotopes);
125
126  theIsotopeVector         = new G4IsotopeVector(n,0);
127  fRelativeAbundanceVector = new G4double[nIsotopes];
128}
129
130//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
131
132// Add an isotope to the element
133
134void G4Element::AddIsotope(G4Isotope* isotope, G4double abundance)
135{
136  if (theIsotopeVector == 0) {
137    G4cout << "G4Element ERROR:  " << fName << G4endl; 
138    G4Exception ("ERROR from G4Element::AddIsotope!"
139                 " Trying to add an Isotope before contructing the element.");
140  }
141  G4int iz = isotope->GetZ();
142
143  // filling ...
144  if ( fNumberOfIsotopes < theIsotopeVector->size() ) {
145    // check same Z
146    if (fNumberOfIsotopes==0) fZeff = G4double(iz);
147    else if (G4double(iz) != fZeff) { 
148      G4Exception ("ERROR from G4Element::AddIsotope!"
149                   " Try to add isotopes with different Z");
150    }
151    //Z ok   
152    fRelativeAbundanceVector[fNumberOfIsotopes] = abundance;
153    (*theIsotopeVector)[fNumberOfIsotopes] = isotope;
154    ++fNumberOfIsotopes;
155    isotope->increaseCountUse();
156  } else {
157    G4cout << "G4Element ERROR:  " << fName << G4endl; 
158    G4Exception ("ERROR from G4Element::AddIsotope!" 
159                 " Attempt to add more than the declared number of isotopes.");
160  }
161
162  // filled.
163  if ( fNumberOfIsotopes == theIsotopeVector->size() ) {
164    // Compute Neff, Aeff
165    G4double wtSum=0.0;
166
167    fNeff = fAeff = 0.0;
168    for (size_t i=0;i<fNumberOfIsotopes;i++) {
169      fNeff +=  fRelativeAbundanceVector[i]*(*theIsotopeVector)[i]->GetN();
170      fAeff +=  fRelativeAbundanceVector[i]*(*theIsotopeVector)[i]->GetA();
171      wtSum +=  fRelativeAbundanceVector[i];
172    }
173    fNeff /=  wtSum;
174    fAeff /=  wtSum;
175     
176    fNbOfAtomicShells = G4AtomicShells::GetNumberOfShells(iz);
177    fAtomicShells     = new G4double[fNbOfAtomicShells];
178    fNbOfShellElectrons = new G4int[fNbOfAtomicShells];
179
180    for ( G4int j = 0; j < fNbOfAtomicShells; j++ ) 
181    {
182      fAtomicShells[j]       = G4AtomicShells::GetBindingEnergy(iz, j);
183      fNbOfShellElectrons[j] = G4AtomicShells::GetNumberOfElectrons(iz, j);
184    }         
185    ComputeDerivedQuantities();
186
187  }
188}
189
190//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
191
192void G4Element::InitializePointers()
193{
194  theIsotopeVector = 0;
195  fRelativeAbundanceVector = 0;
196  fAtomicShells = 0;
197  fNbOfShellElectrons = 0;
198  fIonisation = 0;
199  fNumberOfIsotopes = 0;
200  fNaturalAbandances = false;
201}
202
203//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
204
205// Fake default constructor - sets only member data and allocates memory
206//                            for usage restricted to object persistency
207
208G4Element::G4Element( __void__& )
209  : fZeff(0), fNeff(0), fAeff(0), fNbOfAtomicShells(0), 
210    fAtomicShells(0), fNbOfShellElectrons(0), fNumberOfIsotopes(0), theIsotopeVector(0), 
211    fRelativeAbundanceVector(0), fCountUse(0), fIndexInTable(0), 
212    fCoulomb(0), fRadTsai(0), fIonisation(0)
213{
214}
215
216//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
217
218G4Element::~G4Element()
219{
220  //  G4cout << "### Destruction of element " << fName << " started" <<G4endl;
221
222  if (theIsotopeVector)         delete theIsotopeVector;
223  if (fRelativeAbundanceVector) delete [] fRelativeAbundanceVector;
224  if (fAtomicShells)            delete [] fAtomicShells;
225  if (fNbOfShellElectrons)      delete [] fNbOfShellElectrons;
226  if (fIonisation)              delete    fIonisation;
227 
228  //remove this element from theElementTable
229  theElementTable[fIndexInTable] = 0;
230}
231
232//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
233
234void G4Element::ComputeDerivedQuantities()
235{
236  // some basic functions of the atomic number
237
238  // Store in table
239  theElementTable.push_back(this);
240  fIndexInTable = theElementTable.size() - 1;
241     
242  // check if elements with same Z already exist
243  fIndexZ = 0; 
244  for (size_t J=0 ; J<fIndexInTable ; J++) {
245    if (theElementTable[J]->GetZ() == fZeff) fIndexZ++;
246  }
247  //nb of materials which use this element
248  fCountUse = 0;
249
250  // Radiation Length
251  ComputeCoulombFactor();
252  ComputeLradTsaiFactor(); 
253
254  // parameters for energy loss by ionisation
255  if (fIonisation) delete fIonisation; 
256  fIonisation = new G4IonisParamElm(fZeff);
257}
258
259//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
260
261void G4Element::ComputeCoulombFactor()
262{
263  //
264  //  Compute Coulomb correction factor (Phys Rev. D50 3-1 (1994) page 1254)
265
266  const G4double k1 = 0.0083 , k2 = 0.20206 ,k3 = 0.0020 , k4 = 0.0369 ;
267
268  G4double az2 = (fine_structure_const*fZeff)*(fine_structure_const*fZeff);
269  G4double az4 = az2 * az2;
270
271  fCoulomb = (k1*az4 + k2 + 1./(1.+az2))*az2 - (k3*az4 + k4)*az4;
272}
273
274//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
275
276void G4Element::ComputeLradTsaiFactor()
277{
278  //
279  //  Compute Tsai's Expression for the Radiation Length
280  //  (Phys Rev. D50 3-1 (1994) page 1254)
281
282  const G4double Lrad_light[]  = {5.31  , 4.79  , 4.74 ,  4.71} ;
283  const G4double Lprad_light[] = {6.144 , 5.621 , 5.805 , 5.924} ;
284 
285  const G4double logZ3 = std::log(fZeff)/3.;
286
287  G4double Lrad, Lprad;
288  G4int iz = (G4int)(fZeff+0.5) - 1 ;
289  if (iz <= 3) { Lrad = Lrad_light[iz] ;  Lprad = Lprad_light[iz] ; }
290    else { Lrad = std::log(184.15) - logZ3 ; Lprad = std::log(1194.) - 2*logZ3;}
291
292  fRadTsai = 4*alpha_rcl2*fZeff*(fZeff*(Lrad-fCoulomb) + Lprad); 
293}
294
295//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
296
297G4double G4Element::GetAtomicShell(G4int i) const
298{
299  if (i<0 || i>=fNbOfAtomicShells) {
300    G4Exception("Invalid argument in G4Element::GetAtomicShell");
301  }
302  return fAtomicShells[i];
303}
304
305//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
306
307G4int G4Element::GetNbOfShellElectrons(G4int i) const
308{
309  if (i<0 || i>=fNbOfAtomicShells) {
310    G4Exception("Invalid argument in G4Element::GetNbOfShellElectrons");
311  }
312  return fNbOfShellElectrons[i];
313}
314
315//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
316
317const G4ElementTable* G4Element::GetElementTable()
318{
319  return &theElementTable;
320}
321
322//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
323
324size_t G4Element::GetNumberOfElements()
325{
326  return theElementTable.size();
327}
328
329//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
330
331G4Element* G4Element::GetElement(G4String elementName, G4bool warning)
332{ 
333  // search the element by its name
334  for (size_t J=0 ; J<theElementTable.size() ; J++)
335   {
336     if (theElementTable[J]->GetName() == elementName)
337       return theElementTable[J];
338   }
339   
340  // the element does not exist in the table
341  if (warning) {
342  G4cout << "\n---> warning from G4Element::GetElement(). The element: "
343         << elementName << " does not exist in the table. Return NULL pointer."
344         << G4endl;
345  }   
346  return 0;   
347}
348
349//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
350
351G4Element::G4Element(G4Element& right)
352{
353  InitializePointers();
354  *this = right;
355
356  // Store this new element in table and set the index
357  theElementTable.push_back(this);
358  fIndexInTable = theElementTable.size() - 1; 
359}
360
361//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
362
363const G4Element& G4Element::operator=(const G4Element& right)
364{
365  if (this != &right)
366    {
367      fName                    = right.fName;
368      fSymbol                  = right.fSymbol;
369      fZeff                    = right.fZeff;
370      fNeff                    = right.fNeff;
371      fAeff                    = right.fAeff;
372     
373      if (fAtomicShells) delete [] fAtomicShells;     
374      fNbOfAtomicShells = right.fNbOfAtomicShells; 
375      fAtomicShells     = new G4double[fNbOfAtomicShells];
376
377      if (fNbOfShellElectrons) delete [] fNbOfShellElectrons;
378      fNbOfAtomicShells   = right.fNbOfAtomicShells;           
379      fNbOfShellElectrons = new G4int[fNbOfAtomicShells];
380
381      for ( G4int i = 0; i < fNbOfAtomicShells; i++ ) 
382      {     
383         fAtomicShells[i]     = right.fAtomicShells[i];
384         fNbOfShellElectrons[i] = right.fNbOfShellElectrons[i];
385      } 
386      if (theIsotopeVector) delete theIsotopeVector;
387      if (fRelativeAbundanceVector) delete [] fRelativeAbundanceVector;
388                 
389      fNumberOfIsotopes        = right.fNumberOfIsotopes;
390      if (fNumberOfIsotopes > 0)
391        {
392         theIsotopeVector         = new G4IsotopeVector(fNumberOfIsotopes,0);
393         fRelativeAbundanceVector = new G4double[fNumberOfIsotopes];
394         for (size_t i=0;i<fNumberOfIsotopes;i++)
395            {
396             (*theIsotopeVector)[i]      = (*right.theIsotopeVector)[i];
397             fRelativeAbundanceVector[i] = right.fRelativeAbundanceVector[i];
398            }
399        }   
400      ComputeDerivedQuantities();
401     } 
402  return *this;
403}
404
405//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
406
407G4int G4Element::operator==(const G4Element& right) const
408{
409  return (this == (G4Element*) &right);
410}
411
412//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
413
414G4int G4Element::operator!=(const G4Element& right) const
415{
416  return (this != (G4Element*) &right);
417}
418
419//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
420
421std::ostream& operator<<(std::ostream& flux, G4Element* element)
422{
423  std::ios::fmtflags mode = flux.flags();
424  flux.setf(std::ios::fixed,std::ios::floatfield);
425  G4long prec = flux.precision(3);
426 
427  flux
428    << " Element: " << element->fName   << " (" << element->fSymbol << ")"
429    << "   Z = " << std::setw(4) << std::setprecision(1) <<  element->fZeff
430    << "   N = " << std::setw(5) << std::setprecision(1) <<  element->fNeff
431    << "   A = " << std::setw(6) << std::setprecision(2)
432                 << (element->fAeff)/(g/mole) << " g/mole";
433   
434  for (size_t i=0; i<element->fNumberOfIsotopes; i++)
435  flux
436    << "\n   ---> " << (*(element->theIsotopeVector))[i] 
437    << "   abundance: " << std::setw(6) << std::setprecision(2) 
438    << (element->fRelativeAbundanceVector[i])/perCent << " %";
439   
440  flux.precision(prec);       
441  flux.setf(mode,std::ios::floatfield);         
442  return flux;
443}
444
445//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
446
447 std::ostream& operator<<(std::ostream& flux, G4Element& element)
448{
449  flux << &element;       
450  return flux;
451}
452
453//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
454     
455std::ostream& operator<<(std::ostream& flux, G4ElementTable ElementTable)
456{
457 //Dump info for all known elements
458   flux << "\n***** Table : Nb of elements = " << ElementTable.size() 
459        << " *****\n" << G4endl;
460       
461   for (size_t i=0; i<ElementTable.size(); i++) flux << ElementTable[i] 
462                                                     << G4endl << G4endl;
463
464   return flux;
465}
466     
467//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
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