source: trunk/source/materials/src/G4Element.cc @ 839

Last change on this file since 839 was 822, checked in by garnier, 16 years ago

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27// $Id: G4Element.cc,v 1.26 2007/10/18 11:14:33 vnivanch Exp $
28// GEANT4 tag $Name:  $
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  if (zeff<1.) G4Exception (" ERROR from G4Element::G4Element !"
72                            " It is not allowed to create an Element with Z < 1" );
73
74  if (aeff/(g/mole)<zeff) G4Exception (" ERROR from G4Element::G4Element !"
75                                       " Attempt to create an Element with N < Z !!!" );
76
77  if ((zeff-G4int(zeff)) > perMillion)
78    G4cerr << name << " : WARNING from G4Element::G4Element !" 
79      " Trying to define an element as a mixture directly via effective Z."
80           << G4endl;
81
82  InitializePointers();
83
84  fZeff   = zeff;
85  fNeff   = aeff/(g/mole);
86  fAeff   = aeff;
87   
88  fNbOfAtomicShells = G4AtomicShells::GetNumberOfShells((G4int)fZeff);
89  fAtomicShells     = new G4double[fNbOfAtomicShells];
90  for (G4int i=0;i<fNbOfAtomicShells;i++)
91    fAtomicShells[i] = G4AtomicShells::GetBindingEnergy((G4int)fZeff,i);
92           
93  ComputeDerivedQuantities();
94}
95
96//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
97
98// Constructor to Generate element from a List of 'nIsotopes' isotopes, added
99// via AddIsotope
100
101G4Element::G4Element(const G4String& name,
102                     const G4String& symbol, G4int nIsotopes)
103  : fName(name),fSymbol(symbol)
104{
105  InitializePointers();
106
107  size_t n = size_t(nIsotopes);
108
109  theIsotopeVector         = new G4IsotopeVector(n,0);
110  fRelativeAbundanceVector = new G4double[nIsotopes];
111}
112
113//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
114
115// Add an isotope to the element
116
117void G4Element::AddIsotope(G4Isotope* isotope, G4double abundance)
118{
119  if (theIsotopeVector == 0)
120    G4Exception ("ERROR from G4Element::AddIsotope!"
121                 " Trying to add an Isotope before contructing the element.");
122
123  // filling ...
124  if ( fNumberOfIsotopes < theIsotopeVector->size() ) {
125    // check same Z
126    if (fNumberOfIsotopes==0) fZeff = G4double(isotope->GetZ());
127    else if (G4double(isotope->GetZ()) != fZeff) 
128      G4Exception ("ERROR from G4Element::AddIsotope!"
129                   " Try to add isotopes with different Z");
130    //Z ok   
131    fRelativeAbundanceVector[fNumberOfIsotopes] = abundance;
132    (*theIsotopeVector)[fNumberOfIsotopes] = isotope;
133    ++fNumberOfIsotopes;
134    isotope->increaseCountUse();
135  } 
136  else G4Exception ("ERROR from G4Element::AddIsotope!" 
137                    " Attempt to add more than the declared number of isotopes.");
138
139  // filled.
140  if ( fNumberOfIsotopes == theIsotopeVector->size() ) {
141    // Compute Neff, Aeff
142    G4double wtSum=0.0;
143
144    fNeff = fAeff = 0.0;
145    for (size_t i=0;i<fNumberOfIsotopes;i++) {
146      fNeff +=  fRelativeAbundanceVector[i]*(*theIsotopeVector)[i]->GetN();
147      fAeff +=  fRelativeAbundanceVector[i]*(*theIsotopeVector)[i]->GetA();
148      wtSum +=  fRelativeAbundanceVector[i];
149    }
150    fNeff /=  wtSum;
151    fAeff /=  wtSum;
152     
153    fNbOfAtomicShells = G4AtomicShells::GetNumberOfShells((G4int)fZeff);
154    fAtomicShells     = new G4double[fNbOfAtomicShells];
155    for (G4int j=0;j<fNbOfAtomicShells;j++)
156      fAtomicShells[j] = G4AtomicShells::GetBindingEnergy((G4int)fZeff,j);
157         
158    ComputeDerivedQuantities();
159
160  }
161}
162
163//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
164
165void G4Element::InitializePointers()
166{
167  theIsotopeVector = 0;
168  fRelativeAbundanceVector = 0;
169  fAtomicShells = 0;
170  fIonisation = 0;
171  fNumberOfIsotopes = 0;
172  fNaturalAbandances = false;
173}
174
175//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
176
177// Fake default constructor - sets only member data and allocates memory
178//                            for usage restricted to object persistency
179
180G4Element::G4Element( __void__& )
181  : fZeff(0), fNeff(0), fAeff(0), fNbOfAtomicShells(0), 
182    fAtomicShells(0), fNumberOfIsotopes(0), theIsotopeVector(0), 
183    fRelativeAbundanceVector(0), fCountUse(0), fIndexInTable(0), 
184    fCoulomb(0), fRadTsai(0), fIonisation(0)
185{
186}
187
188//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
189
190G4Element::~G4Element()
191{
192  //  G4cout << "### Destruction of element " << fName << " started" <<G4endl;
193
194  if (theIsotopeVector)         delete theIsotopeVector;
195  if (fRelativeAbundanceVector) delete [] fRelativeAbundanceVector;
196  if (fAtomicShells)            delete [] fAtomicShells;
197  if (fIonisation)              delete    fIonisation;
198 
199  //remove this element from theElementTable
200  theElementTable[fIndexInTable] = 0;
201}
202
203//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
204
205void G4Element::ComputeDerivedQuantities()
206{
207  // some basic functions of the atomic number
208
209  // Store in table
210  theElementTable.push_back(this);
211  fIndexInTable = theElementTable.size() - 1;
212     
213  // check if elements with same Z already exist
214  fIndexZ = 0; 
215  for (size_t J=0 ; J<fIndexInTable ; J++)
216    if (theElementTable[J]->GetZ() == fZeff) fIndexZ++;
217
218  //nb of materials which use this element
219  fCountUse = 0;
220
221  // Radiation Length
222  ComputeCoulombFactor();
223  ComputeLradTsaiFactor(); 
224
225  // parameters for energy loss by ionisation
226  if (fIonisation) delete fIonisation; 
227  fIonisation = new G4IonisParamElm(fZeff);
228}
229
230//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
231
232void G4Element::ComputeCoulombFactor()
233{
234  //
235  //  Compute Coulomb correction factor (Phys Rev. D50 3-1 (1994) page 1254)
236
237  const G4double k1 = 0.0083 , k2 = 0.20206 ,k3 = 0.0020 , k4 = 0.0369 ;
238
239  G4double az2 = (fine_structure_const*fZeff)*(fine_structure_const*fZeff);
240  G4double az4 = az2 * az2;
241
242  fCoulomb = (k1*az4 + k2 + 1./(1.+az2))*az2 - (k3*az4 + k4)*az4;
243}
244
245//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
246
247void G4Element::ComputeLradTsaiFactor()
248{
249  //
250  //  Compute Tsai's Expression for the Radiation Length
251  //  (Phys Rev. D50 3-1 (1994) page 1254)
252
253  const G4double Lrad_light[]  = {5.31  , 4.79  , 4.74 ,  4.71} ;
254  const G4double Lprad_light[] = {6.144 , 5.621 , 5.805 , 5.924} ;
255 
256  const G4double logZ3 = std::log(fZeff)/3.;
257
258  G4double Lrad, Lprad;
259  G4int iz = (int)(fZeff+0.5) - 1 ;
260  if (iz <= 3) { Lrad = Lrad_light[iz] ;  Lprad = Lprad_light[iz] ; }
261    else { Lrad = std::log(184.15) - logZ3 ; Lprad = std::log(1194.) - 2*logZ3;}
262
263  fRadTsai = 4*alpha_rcl2*fZeff*(fZeff*(Lrad-fCoulomb) + Lprad); 
264}
265
266//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
267
268G4double G4Element::GetAtomicShell(G4int i) const
269{
270  if (i<0 || i>=fNbOfAtomicShells)
271      G4Exception("Invalid argument in G4Element::GetAtomicShell");
272  return fAtomicShells[i];
273}
274
275//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
276
277const G4ElementTable* G4Element::GetElementTable()
278{
279  return &theElementTable;
280}
281
282//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
283
284size_t G4Element::GetNumberOfElements()
285{
286  return theElementTable.size();
287}
288
289//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
290
291G4Element* G4Element::GetElement(G4String elementName, G4bool warning)
292{ 
293  // search the element by its name
294  for (size_t J=0 ; J<theElementTable.size() ; J++)
295   {
296     if (theElementTable[J]->GetName() == elementName)
297       return theElementTable[J];
298   }
299   
300  // the element does not exist in the table
301  if (warning) {
302  G4cout << "\n---> warning from G4Element::GetElement(). The element: "
303         << elementName << " does not exist in the table. Return NULL pointer."
304         << G4endl;
305  }   
306  return 0;   
307}
308
309//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
310
311G4Element::G4Element(G4Element& right)
312{
313  InitializePointers();
314  *this = right;
315
316  // Store this new element in table and set the index
317  theElementTable.push_back(this);
318  fIndexInTable = theElementTable.size() - 1; 
319}
320
321//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
322
323const G4Element& G4Element::operator=(const G4Element& right)
324{
325  if (this != &right)
326    {
327      fName                    = right.fName;
328      fSymbol                  = right.fSymbol;
329      fZeff                    = right.fZeff;
330      fNeff                    = right.fNeff;
331      fAeff                    = right.fAeff;
332     
333      if (fAtomicShells) delete [] fAtomicShells;     
334      fNbOfAtomicShells        = right.fNbOfAtomicShells;
335      fAtomicShells     = new G4double[fNbOfAtomicShells];
336      for (G4int i=0;i<fNbOfAtomicShells;i++)     
337         fAtomicShells[i]      = right.fAtomicShells[i];
338         
339      if (theIsotopeVector) delete theIsotopeVector;
340      if (fRelativeAbundanceVector) delete [] fRelativeAbundanceVector;
341                 
342      fNumberOfIsotopes        = right.fNumberOfIsotopes;
343      if (fNumberOfIsotopes > 0)
344        {
345         theIsotopeVector         = new G4IsotopeVector(fNumberOfIsotopes,0);
346         fRelativeAbundanceVector = new G4double[fNumberOfIsotopes];
347         for (size_t i=0;i<fNumberOfIsotopes;i++)
348            {
349             (*theIsotopeVector)[i]      = (*right.theIsotopeVector)[i];
350             fRelativeAbundanceVector[i] = right.fRelativeAbundanceVector[i];
351            }
352        }   
353      ComputeDerivedQuantities();
354     } 
355  return *this;
356}
357
358//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
359
360G4int G4Element::operator==(const G4Element& right) const
361{
362  return (this == (G4Element*) &right);
363}
364
365//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
366
367G4int G4Element::operator!=(const G4Element& right) const
368{
369  return (this != (G4Element*) &right);
370}
371
372//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
373
374std::ostream& operator<<(std::ostream& flux, G4Element* element)
375{
376  std::ios::fmtflags mode = flux.flags();
377  flux.setf(std::ios::fixed,std::ios::floatfield);
378  G4long prec = flux.precision(3);
379 
380  flux
381    << " Element: " << element->fName   << " (" << element->fSymbol << ")"
382    << "   Z = " << std::setw(4) << std::setprecision(1) <<  element->fZeff
383    << "   N = " << std::setw(5) << std::setprecision(1) <<  element->fNeff
384    << "   A = " << std::setw(6) << std::setprecision(2)
385                 << (element->fAeff)/(g/mole) << " g/mole";
386   
387  for (size_t i=0; i<element->fNumberOfIsotopes; i++)
388  flux
389    << "\n   ---> " << (*(element->theIsotopeVector))[i] 
390    << "   abundance: " << std::setw(6) << std::setprecision(2) 
391    << (element->fRelativeAbundanceVector[i])/perCent << " %";
392   
393  flux.precision(prec);       
394  flux.setf(mode,std::ios::floatfield);         
395  return flux;
396}
397
398//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
399
400 std::ostream& operator<<(std::ostream& flux, G4Element& element)
401{
402  flux << &element;       
403  return flux;
404}
405
406//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
407     
408std::ostream& operator<<(std::ostream& flux, G4ElementTable ElementTable)
409{
410 //Dump info for all known elements
411   flux << "\n***** Table : Nb of elements = " << ElementTable.size() 
412        << " *****\n" << G4endl;
413       
414   for (size_t i=0; i<ElementTable.size(); i++) flux << ElementTable[i] 
415                                                     << G4endl << G4endl;
416
417   return flux;
418}
419     
420//....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
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