Atomic photoabsorption cross-section abstract base class. More...

#include <PhotoAbsCS.h>

Inheritance diagram for Heed::AtomPhotoAbsCS:

Public Member Functions
	AtomPhotoAbsCS ()
	Default constructor.

int	get_Z () const
	Get the atomic number.

unsigned int	get_qshell () const
	Get the number of shells.

virtual double	get_threshold (int nshell) const =0
	Get the ionization threshold for a given shell.

virtual double	get_I_min () const
	Get the lowest ionization threshold among all shells.

virtual double	get_ACS (double energy) const =0

virtual double	get_integral_ACS (double energy1, double energy2) const =0
	Integrated photo-absorption cross-section overa given interval.

virtual double	get_ACS (int nshell, double energy) const =0
	Sub-shell photo-absorption cross-section [Mbarn] at a given energy [MeV].

virtual double	get_integral_ACS (int nshell, double energy1, double energy2) const =0
	Integrated sub-shell photo-absorption cross-section.

virtual double	get_ICS (double energy) const =0

virtual double	get_TICS (double energy, double factual_minimal_threshold) const

virtual double	get_integral_ICS (double energy1, double energy2) const =0
	Integrated photo-ionization cross-section over a given interval.

virtual double	get_integral_TICS (double energy1, double energy2, double factual_minimal_threshold) const
	Integral photo-ionization cross-section with redefined threshold.

virtual double	get_ICS (int nshell, double energy) const =0
	Sub-shell photo-ionization cross-section at a given energy.

virtual double	get_TICS (int nshell, double energy, double factual_minimal_threshold) const
	Sub-shell photo-ionization cross-section with redefined threshold.

virtual double	get_integral_ICS (int nshell, double energy1, double energy2) const =0
	Integrated sub-shell photo-ionization cross-section.

virtual double	get_integral_TICS (int nshell, double energy1, double energy2, double factual_minimal_threshold) const
	Integrated sub-shell photo-ionization cross-section (redefined threshold).

virtual void	get_escape_particles (const int nshell, double energy, std::vector< double > &el_energy, std::vector< double > &ph_energy) const

virtual int	get_main_shell_number (int nshell) const =0

virtual void	remove_shell (int nshell)
	Deactivate a sub-shell. Set s_ignore_shell flag to true.

virtual void	restore_shell (int nshell)
	Activate a sub-shell. Set s_ignore_shell flag to false.

virtual void	print (std::ostream &file, int l) const

virtual AtomPhotoAbsCS *	copy () const =0

AtomicSecondaryProducts *	get_asp (int nshell)

Protected Attributes
std::string	name
	Name of the atom.

int	Z
	Atomic number.

int	qshell
	Number of shells.

std::vector< bool >	s_ignore_shell

std::vector< AtomicSecondaryProducts >	asp
	Sampling of relaxation products for each shell.

Detailed Description

Atomic photoabsorption cross-section abstract base class.

Definition at line 286 of file PhotoAbsCS.h.

Constructor & Destructor Documentation

◆ AtomPhotoAbsCS()

Heed::AtomPhotoAbsCS::AtomPhotoAbsCS ( )

Default constructor.

Definition at line 580 of file PhotoAbsCS.cpp.

580: name("none"), Z(0), qshell(0) {}

Heed::AtomPhotoAbsCS::Z

int Z

Atomic number.

Definition: PhotoAbsCS.h:371

Heed::AtomPhotoAbsCS::name

std::string name

Name of the atom.

Definition: PhotoAbsCS.h:369

Heed::AtomPhotoAbsCS::qshell

int qshell

Number of shells.

Definition: PhotoAbsCS.h:373

Member Function Documentation

◆ copy()

virtual AtomPhotoAbsCS * Heed::AtomPhotoAbsCS::copy ( ) const

pure virtual

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

◆ get_ACS() [1/2]

virtual double Heed::AtomPhotoAbsCS::get_ACS ( double energy ) const

pure virtual

Photo-absorption cross-section [Mbarn] at a given energy [MeV]. The photo-absorption cross-section can include excitation.

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

Referenced by get_TICS().

◆ get_ACS() [2/2]

virtual double Heed::AtomPhotoAbsCS::get_ACS	(	int	nshell,
		double	energy
	)		const

pure virtual

Sub-shell photo-absorption cross-section [Mbarn] at a given energy [MeV].

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

◆ get_asp()

AtomicSecondaryProducts * Heed::AtomPhotoAbsCS::get_asp ( int nshell )

Definition at line 851 of file PhotoAbsCS.cpp.

                                                           {
  mfunnamep("AtomicSecondaryProducts* AtomPhotoAbsCS::get_asp(int nshell)");
  check_econd21(nshell, < 0 ||, >= qshell, mcerr);
  return &(asp[nshell]);
}

◆ get_escape_particles()

void Heed::AtomPhotoAbsCS::get_escape_particles	(	const int	nshell,
		double	energy,
		std::vector< double > &	el_energy,
		std::vector< double > &	ph_energy
	)		const

virtual

Sample the electrons and photons emitted following ionisation of a given shell.

Parameters

nshell	shell index
energy	can be a little bit below threshold
el_energy	electron energies. The photo-electron is the first one. Later (in HeedPhoton) the photo-electron is emitted in the forward direction. The other are sampled isotropically.
ph_energy	photon energies

Definition at line 675 of file PhotoAbsCS.cpp.

                                        {
  mfunname("void AtomPhotoAbsCS::get_escape_particles(...)");
#ifdef DEBUG_PRINT_get_escape_particles
  mcout << "AtomPhotoAbsCS::get_escape_particles is started\n";
  Iprintn(mcout, nshell);
  Iprintn(mcout, energy);
#endif
  // In principle, the energy is allowed to be slightly less than threshold
  // due to unprecision of definition of point-wise cross sections.
  // To keep correct norm it is better not to ignore such events.
  // They usually can be treated quite well.
  // The factor 0.5 is put there just as arbitrary check for full stupidity.
  const double thrShell = get_threshold(nshell);
  check_econd12(energy, <, 0.5 * thrShell, mcerr);
 
  el_energy.clear();
  ph_energy.clear();
 
  // Find the shell with the lowest threshold (should be the last).
  int n_min = 0;
  double thrMin = DBL_MAX;
  for (int n = 0; n < qshell; ++n) {
    if (get_threshold(n) < thrMin) {
      n_min = n;
      thrMin = get_threshold(n);
    }
  }
#ifdef DEBUG_PRINT_get_escape_particles
  Iprintn(mcout, n_min);
#endif
  if (nshell == n_min) {
    // Outermost (valence) shell. Only generate the delta electron.
    const double en = std::max(energy - thrMin, 0.);
    el_energy.push_back(en);
    return;
  }
  // Energy of photo-electron
  double en = energy - thrShell;
  double hdist = 0.0;  // used to preserve the balance of energy
                       // virtual gamma are generated by energy mesh
  // and their energy could be little less than the shell energy.
  // To avoid generation of electrons with negative energy
  // their energy is corrected. The value of correction is hdist.
  // To preserve energy this hdist is then distributed over
  // the other secondary products if they exist.
  if (en < 0.0) {
    hdist = -en;
    en = 0.0;
  }
  int is = 0;
  std::vector<double> felectron_energy;
  std::vector<double> fphoton_energy;
#ifdef DEBUG_PRINT_get_escape_particles
  Iprint2n(mcout, asp.size(), get_qshell());
#endif
#ifndef DEBUG_ignore_non_standard_channels
  if (asp.size() == get_qshell()) {
    // works only in this case?
    is = asp[nshell].get_channel(felectron_energy, fphoton_energy);
    // Here zero can be if the shell is not included in database
    // or if not standard channel is not chosen by random way.
    // In both cases the standard way should be invoked.
  }
#endif
  int main_n = get_main_shell_number(nshell);
#ifdef DEBUG_PRINT_get_escape_particles
  Iprint2n(mcout, nshell, main_n);
  Iprintn(mcout, is);
#endif
 
  if (is != 0) {
    // Generate photo-electron and just copy all what is proposed by
    // get_channel with corrections by hdist.
    el_energy.resize(1 + felectron_energy.size());
    el_energy[0] = en;
    long q = felectron_energy.size();
    for (long n = 0; n < q; ++n) {
      check_econd21(felectron_energy[n], < 0 ||, > thrShell, mcerr);
      el_energy[1 + n] = felectron_energy[n] - hdist;
      if (el_energy[1 + n] < 0) {
        hdist = -el_energy[1 + n];
        el_energy[1 + n] = 0.0;
      } else {
        hdist = 0.0;
      }
    }
    ph_energy.resize(fphoton_energy.size());
    q = fphoton_energy.size();
    for (long n = 0; n < q; ++n) {
      check_econd21(fphoton_energy[n], < 0 ||, > thrShell, mcerr);
      ph_energy[n] = fphoton_energy[n] - hdist;
      if (ph_energy[n] < 0) {
        hdist = -ph_energy[n];
        ph_energy[n] = 0.0;
      } else {
        hdist = 0.0;
      }
    }
    return;
  }
 
  // Generate default channel.
  if (main_n <= 0) {
    // Principal numbers are not available. Generate Auger to outmost shell.
    const double en1 = thrShell - hdist - 2 * thrMin;
    el_energy.push_back(en);
    if (en1 >= 0.0) el_energy.push_back(en1);
    return;
  }
  // First find the principal quantum number of the deepest shell.
  int main_n_largest = 0;
  for (int n = 0; n < qshell; ++n) {
    main_n_largest = std::max(main_n_largest, get_main_shell_number(n));
  }
#ifdef DEBUG_PRINT_get_escape_particles
  Iprintn(mcout, main_n_largest);
#endif
  if (main_n_largest - main_n < 2) {
    // Generate Auger from the outermost shell.
    double en1 = thrShell - hdist - 2 * thrMin;
    el_energy.push_back(en);
    if (en1 >= 0.0) el_energy.push_back(en1);
    return;
  }
  // At least K, l, M shells exist.
  // In this case we use more advanced scheme.
  // Look for shell with larger main number and with less energy
  int n_chosen = -1;
  double thr = DBL_MAX;  // this will be the least threshold
                         // among the shells with next principal number
  for (int n = 0; n < qshell; ++n) {
    // currently the minimal shell is the last,
    // but to avoid this assumption we check all
    int main_n_t = get_main_shell_number(n);
    if (main_n_t > 0 && main_n_t == main_n + 1) {
      if (thr > get_threshold(n)) {
        n_chosen = n;
        thr = get_threshold(n);
      }
    }
  }
#ifdef DEBUG_PRINT_get_escape_particles
  Iprint2n(mcout, n_chosen, thr);
#endif
  check_econd11(n_chosen, < 0, mcerr);
  double en1 = thrShell - hdist - 2 * get_threshold(n_chosen);
  if (en1 > 0.) {
    // Photo-electron
    el_energy.push_back(en);
    // First Auger from chosen shell
    el_energy.push_back(en1);
    // Then filling two vacancies at the next (chosen) shell
    // from the outermost one
    const double en2 = get_threshold(n_chosen) - 2 * thrMin;
    if (en2 > 0.) {
      el_energy.push_back(en2);
      el_energy.push_back(en2);
      check_econd11(el_energy[2], < 0.0, mcerr);
    }
    return;
  }
  en1 = thrShell - hdist - get_threshold(n_chosen) - thrMin;
  if (en1 > 0.) {
    // Photo-electron
    el_energy.push_back(en);
    el_energy.push_back(en1);
    // Filling initially ionized level from chosen
    // and emittance of Auger from outermost.
    check_econd11(el_energy[1], < 0.0, mcerr);
    const double en2 = get_threshold(n_chosen) - 2 * thrMin;
    if (en2 > 0.) el_energy.push_back(en2);
  }
}

◆ get_I_min()

double Heed::AtomPhotoAbsCS::get_I_min ( ) const

virtual

Get the lowest ionization threshold among all shells.

Definition at line 667 of file PhotoAbsCS.cpp.

                                       {
  mfunname("double AtomPhotoAbsCS::get_I_min() const");
  double st = DBL_MAX;
  // The minimal shell is normally the last, but to be safe we check all.
  for (int n = 0; n < qshell; ++n) st = std::min(st, get_threshold(n));
  return st;
}

◆ get_ICS() [1/2]

virtual double Heed::AtomPhotoAbsCS::get_ICS ( double energy ) const

pure virtual

Photo-ionization cross-section [Mbarn] at a given energy [MeV]. The photo-ionization cross-section does not include excitation.

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

◆ get_ICS() [2/2]

virtual double Heed::AtomPhotoAbsCS::get_ICS	(	int	nshell,
		double	energy
	)		const

pure virtual

Sub-shell photo-ionization cross-section at a given energy.

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

◆ get_integral_ACS() [1/2]

virtual double Heed::AtomPhotoAbsCS::get_integral_ACS	(	double	energy1,
		double	energy2
	)		const

pure virtual

Integrated photo-absorption cross-section overa given interval.

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

Referenced by get_integral_TICS(), and get_TICS().

◆ get_integral_ACS() [2/2]

virtual double Heed::AtomPhotoAbsCS::get_integral_ACS	(	int	nshell,
		double	energy1,
		double	energy2
	)		const

pure virtual

Integrated sub-shell photo-absorption cross-section.

Implemented in Heed::ExAtomPhotoAbsCS, and Heed::SimpleAtomPhotoAbsCS.

◆ get_integral_ICS() [1/2]

virtual double Heed::AtomPhotoAbsCS::get_integral_ICS	(	double	energy1,
		double	energy2
	)		const

pure virtual

Integrated photo-ionization cross-section over a given interval.

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

◆ get_integral_ICS() [2/2]

virtual double Heed::AtomPhotoAbsCS::get_integral_ICS	(	int	nshell,
		double	energy1,
		double	energy2
	)		const

pure virtual

Integrated sub-shell photo-ionization cross-section.

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

◆ get_integral_TICS() [1/2]

double Heed::AtomPhotoAbsCS::get_integral_TICS	(	double	energy1,
		double	energy2,
		double	factual_minimal_threshold
	)		const

virtual

Integral photo-ionization cross-section with redefined threshold.

Definition at line 593 of file PhotoAbsCS.cpp.

                                                                            {
  mfunname("double AtomPhotoAbsCS::get_integral_TICS(...) const");
  if (factual_minimal_threshold > energy2) return 0.;
  energy1 = std::max(energy1, factual_minimal_threshold);
  return get_integral_ACS(energy1, energy2);
}

◆ get_integral_TICS() [2/2]

double Heed::AtomPhotoAbsCS::get_integral_TICS	(	int	nshell,
		double	energy1,
		double	energy2,
		double	factual_minimal_threshold
	)		const

virtual

Integrated sub-shell photo-ionization cross-section (redefined threshold).

Definition at line 611 of file PhotoAbsCS.cpp.

                                            {
  mfunname("double AtomPhotoAbsCS::get_integral_TICS(...) const");
  if (s_ignore_shell[nshell]) return 0.;
  if (factual_minimal_threshold <= energy1) {
    return get_integral_ACS(nshell, energy1, energy2);
  }
  if (factual_minimal_threshold >= energy2) return 0.0;
  return get_integral_ACS(nshell, factual_minimal_threshold, energy2);
}

◆ get_main_shell_number()

virtual int Heed::AtomPhotoAbsCS::get_main_shell_number ( int nshell ) const

pure virtual

Return the shell number (1, 2, ...) for a given index. The number is taken from the shell name. If the shell number cannot be determined, the function returns -1.

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

Referenced by get_escape_particles().

◆ get_qshell()

unsigned int Heed::AtomPhotoAbsCS::get_qshell ( ) const

inline

Get the number of shells.

Definition at line 294 of file PhotoAbsCS.h.

294{ return qshell; }

Referenced by get_escape_particles().

◆ get_threshold()

virtual double Heed::AtomPhotoAbsCS::get_threshold ( int nshell ) const

pure virtual

Get the ionization threshold for a given shell.

Implemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

Referenced by get_escape_particles(), and get_I_min().

◆ get_TICS() [1/2]

double Heed::AtomPhotoAbsCS::get_TICS	(	double	energy,
		double	factual_minimal_threshold
	)		const

virtual

Photo-ionization cross-section assuming a redefined ionization threshold. This function can be useful for redefining the ionization threshold in atomic mixtures, where on atom can transfer excitations to another one with lower ionization threshold (Penning/Jesse effect).

Definition at line 582 of file PhotoAbsCS.cpp.

                                                                        {
  mfunname("double AtomPhotoAbsCS::get_TICS(...) const");
  if (factual_minimal_threshold <= energy) {
    // Above threshold, the ionization cross-section is assumed to be 
    // idential to the absorption cross-section.
    return get_ACS(energy);
  }
  return 0.0;
}

◆ get_TICS() [2/2]

double Heed::AtomPhotoAbsCS::get_TICS	(	int	nshell,
		double	energy,
		double	factual_minimal_threshold
	)		const

virtual

Sub-shell photo-ionization cross-section with redefined threshold.

Definition at line 601 of file PhotoAbsCS.cpp.

                                                                        {
  mfunname("double AtomPhotoAbsCS::get_TICS(...) const");
  if (s_ignore_shell[nshell]) return 0.;
  if (factual_minimal_threshold <= energy) {
    return get_integral_ACS(nshell, energy);
  }
  return 0.;
}

◆ get_Z()

int Heed::AtomPhotoAbsCS::get_Z ( ) const

inline

Get the atomic number.

Definition at line 292 of file PhotoAbsCS.h.

292{ return Z; }

◆ print()

void Heed::AtomPhotoAbsCS::print	(	std::ostream &	file,
		int	l
	)		const

virtual

Reimplemented in Heed::SimpleAtomPhotoAbsCS, and Heed::ExAtomPhotoAbsCS.

Definition at line 635 of file PhotoAbsCS.cpp.

                                                        {
  mfunnamep("void AtomPhotoAbsCS::print(std::ostream& file, int l) const");
  if (l <= 0) return;
  Ifile << "AtomPhotoAbsCS(l=" << l << "): name=" << name << " Z = " << Z
        << " qshell = " << qshell << std::endl;
  Iprintn(mcout, asp.size());
  long q = asp.size();
  if (q == 0) {
    q = s_ignore_shell.size();
    indn.n += 2;
    for (long n = 0; n < q; ++n) {
      Ifile << "n=" << n << " s_ignore_shell[n] = " << s_ignore_shell[n]
            << '\n';
    }
    indn.n -= 2;
  } else {
    check_econd12(asp.size(), !=, s_ignore_shell.size(), mcerr);
    indn.n += 2;
    for (long n = 0; n < q; ++n) {
      Ifile << "n=" << n << " s_ignore_shell[n] = " << s_ignore_shell[n]
            << '\n';
      asp[n].print(mcout, l);
    }
    indn.n -= 2;
  }
}

Referenced by Heed::operator<<(), Heed::SimpleAtomPhotoAbsCS::print(), and Heed::ExAtomPhotoAbsCS::print().

◆ remove_shell()

void Heed::AtomPhotoAbsCS::remove_shell ( int nshell )

virtual

Deactivate a sub-shell. Set s_ignore_shell flag to true.

Definition at line 623 of file PhotoAbsCS.cpp.

                                            {
  mfunname("void AtomPhotoAbsCS::remove_shell(int nshell)");
  check_econd21(nshell, < 0 ||, >= qshell, mcerr);
  s_ignore_shell[nshell] = true;
}

◆ restore_shell()

void Heed::AtomPhotoAbsCS::restore_shell ( int nshell )

virtual

Activate a sub-shell. Set s_ignore_shell flag to false.

Definition at line 629 of file PhotoAbsCS.cpp.

                                             {
  mfunname("void AtomPhotoAbsCS::restore_shell(int nshell)");
  check_econd21(nshell, < 0 ||, >= qshell, mcerr);
  s_ignore_shell[nshell] = false;
}

Member Data Documentation

◆ asp

std::vector<AtomicSecondaryProducts> Heed::AtomPhotoAbsCS::asp

protected

Sampling of relaxation products for each shell.

Definition at line 381 of file PhotoAbsCS.h.

Referenced by Heed::ExAtomPhotoAbsCS::ExAtomPhotoAbsCS(), get_asp(), get_escape_particles(), print(), and Heed::SimpleAtomPhotoAbsCS::SimpleAtomPhotoAbsCS().

◆ name

std::string Heed::AtomPhotoAbsCS::name

protected

Name of the atom.

Definition at line 369 of file PhotoAbsCS.h.

Referenced by Heed::ExAtomPhotoAbsCS::ExAtomPhotoAbsCS(), print(), Heed::SimpleAtomPhotoAbsCS::print(), Heed::ExAtomPhotoAbsCS::print(), and Heed::SimpleAtomPhotoAbsCS::SimpleAtomPhotoAbsCS().

◆ qshell

int Heed::AtomPhotoAbsCS::qshell

protected

◆ s_ignore_shell

std::vector<bool> Heed::AtomPhotoAbsCS::s_ignore_shell

protected

Array of flags whether to use a shell (false) or ignore it (true). It does not affect threshold and escape sequences. By default all elements are set to false.

Definition at line 379 of file PhotoAbsCS.h.

◆ Z

int Heed::AtomPhotoAbsCS::Z

protected

Atomic number.

Definition at line 371 of file PhotoAbsCS.h.

Referenced by Heed::ExAtomPhotoAbsCS::ExAtomPhotoAbsCS(), get_Z(), print(), Heed::SimpleAtomPhotoAbsCS::print(), Heed::ExAtomPhotoAbsCS::print(), and Heed::SimpleAtomPhotoAbsCS::SimpleAtomPhotoAbsCS().

The documentation for this class was generated from the following files:

Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ AtomPhotoAbsCS()

Member Function Documentation

◆ copy()

◆ get_ACS() [1/2]

◆ get_ACS() [2/2]

◆ get_asp()

◆ get_escape_particles()

◆ get_I_min()

◆ get_ICS() [1/2]

◆ get_ICS() [2/2]

◆ get_integral_ACS() [1/2]

◆ get_integral_ACS() [2/2]

◆ get_integral_ICS() [1/2]

◆ get_integral_ICS() [2/2]

◆ get_integral_TICS() [1/2]

◆ get_integral_TICS() [2/2]

◆ get_main_shell_number()

◆ get_qshell()

◆ get_threshold()

◆ get_TICS() [1/2]

◆ get_TICS() [2/2]

◆ get_Z()

◆ print()

◆ remove_shell()

◆ restore_shell()

Member Data Documentation

◆ asp

◆ name

◆ qshell

◆ s_ignore_shell

◆ Z