Heed::AtomMixDef Class Reference

#include <AtomDef.h>

Inheritance diagram for Heed::AtomMixDef:

Public Member Functions
	AtomMixDef ()=default
	Default constructor.
	AtomMixDef (unsigned long fqatom, const std::vector< std::string > &fatom_not, const std::vector< double > &fweight_quan)
	Constructor from list of atoms and weights.
	AtomMixDef (unsigned long fqatom, const std::vector< std::string > &fatom_not, const std::vector< long > &fweight_quan)
	Constructor from list of atoms and number of atoms per molecule.
void	print (std::ostream &file, int l) const
long	qatom () const
const std::vector< const AtomDef * > &	atom () const
const AtomDef *	atom (long n) const
const std::vector< double > &	weight_quan () const
const std::vector< double > &	weight_mass () const
double	weight_quan (long n) const
double	weight_mass (long n) const
double	Z_mean () const
double	A_mean () const
double	inv_A_mean () const
double	mean_ratio_Z_to_A () const
double	NumberOfElectronsInGram () const

Detailed Description

Definition of atomic mixtures. Pointers to atoms, weights and various mean parameters.

Definition at line 73 of file AtomDef.h.

Constructor & Destructor Documentation

AtomMixDef() [1/3]

Heed::AtomMixDef::AtomMixDef ( )

default

Default constructor.

Referenced by Heed::MatterDef::MatterDef(), and Heed::MoleculeDef::MoleculeDef().

AtomMixDef() [2/3]

Heed::AtomMixDef::AtomMixDef	(	unsigned long	fqatom,
		const std::vector< std::string > &	fatom_not,
		const std::vector< double > &	fweight_quan )

Constructor from list of atoms and weights.

Definition at line 143 of file AtomDef.cpp.

    : qatomh(fqatom),
      atomh(fqatom, nullptr),
      weight_quanh(fqatom, 0.0),
      weight_massh(fqatom, 0.0) {
  mfunnamep("AtomMixDef::AtomMixDef(...)");
  check_econd11(fqatom, <= 0, mcerr);
  check_econd12(fqatom, >, fatom_not.size(), mcerr);
  check_econd12(fqatom, >, fweight_quan.size(), mcerr);
 
  for (long n = 0; n < qatomh; ++n) {
    auto ad = AtomDefs::getAtom(fatom_not[n]);
    if (!ad) {
      funnw.ehdr(mcerr);
      mcerr << "cannot find atom with notation " << fatom_not[n]
            << "\nIn particular, check the sequence of initialization\n";
      spexit(mcerr);
    }
    atomh[n] = ad;
  }
  double s = 0.0;
  for (long n = 0; n < qatomh; n++) {
    weight_quanh[n] = fweight_quan[n];
    check_econd11(weight_quanh[n], <= 0, mcerr);
    s += weight_quanh[n];
  }
  check_econd11(s, <= 0, mcerr);
  if (s != 1.0) {
    for (long n = 0; n < qatomh; n++) {
      weight_quanh[n] /= s;
    }
  }
  for (long n = 0; n < qatomh; n++) {
    weight_massh[n] = weight_quanh[n] * atomh[n]->A();
  }
  s = 0.0;
  for (long n = 0; n < qatomh; n++) {
    s += weight_massh[n];
  }
  check_econd11(s, <= 0, mcerr);
  if (s != 1.0) {
    for (long n = 0; n < qatomh; n++) {
      weight_massh[n] /= s;
    }
  }
  for (long n = 0; n < qatomh; n++) {
    Z_meanh += atomh[n]->Z() * weight_quanh[n];
    A_meanh += atomh[n]->A() * weight_quanh[n];
    inv_A_meanh += (1.0 / atomh[n]->A()) * weight_quanh[n];
  }
  mean_ratio_Z_to_Ah = Z_meanh / A_meanh;
  NumberOfElectronsInGramh = mean_ratio_Z_to_Ah * (gram / mole) * Avogadro;
}

AtomMixDef() [3/3]

Heed::AtomMixDef::AtomMixDef	(	unsigned long	fqatom,
		const std::vector< std::string > &	fatom_not,
		const std::vector< long > &	fweight_quan )

Constructor from list of atoms and number of atoms per molecule.

Definition at line 199 of file AtomDef.cpp.

    : qatomh(fqatom),
      atomh(fqatom, nullptr),
      weight_quanh(fqatom, 0.0),
      weight_massh(fqatom, 0.0) {
  mfunnamep("AtomMixDef::AtomMixDef(...)");
  check_econd11(fqatom, <= 0, mcerr);
  check_econd12(fqatom, >, fatom_not.size(), mcerr);
  check_econd12(fqatom, >, fweight_quan.size(), mcerr);
 
  for (long n = 0; n < qatomh; ++n) {
    auto ad = AtomDefs::getAtom(fatom_not[n]);
    if (!ad) {
      funnw.ehdr(mcerr);
      mcerr << "cannot find atom with notation " << fatom_not[n]
            << "\nIn particular, check the sequence of initialization\n";
      spexit(mcerr);
    }
    atomh[n] = ad;
  }
  double s = 0.0;
  for (long n = 0; n < qatomh; n++) {
    weight_quanh[n] = fweight_quan[n];
    check_econd11(weight_quanh[n], <= 0, mcerr);
    s += weight_quanh[n];
  }
  check_econd11(s, <= 0, mcerr);
  if (s != 1.0) {
    for (long n = 0; n < qatomh; n++) {
      weight_quanh[n] /= s;
    }
  }
  for (long n = 0; n < qatomh; n++) {
    weight_massh[n] = weight_quanh[n] * atomh[n]->A();
  }
  s = 0.0;
  for (long n = 0; n < qatomh; n++) {
    s += weight_massh[n];
  }
  check_econd11(s, <= 0, mcerr);
  if (s != 1.0) {
    for (long n = 0; n < qatomh; n++) {
      weight_massh[n] /= s;
    }
  }
  for (long n = 0; n < qatomh; n++) {
    Z_meanh += atomh[n]->Z() * weight_quanh[n];
    A_meanh += atomh[n]->A() * weight_quanh[n];
    inv_A_meanh += (1.0 / atomh[n]->A()) * weight_quanh[n];
  }
  mean_ratio_Z_to_Ah = Z_meanh / A_meanh;
  NumberOfElectronsInGramh = mean_ratio_Z_to_Ah * (gram / mole) * Avogadro;
}

Member Function Documentation

A_mean()

double Heed::AtomMixDef::A_mean ( ) const

inline

Definition at line 109 of file AtomDef.h.

{ return A_meanh; }

Referenced by Heed::operator<<(), and Heed::HeedPhoton::physics().

atom() [1/2]

const std::vector< const AtomDef * > & Heed::AtomMixDef::atom ( ) const

inline

Definition at line 102 of file AtomDef.h.

{ return atomh; }

Referenced by Heed::MoleculeDef::MoleculeDef(), Heed::operator<<(), and Heed::operator<<().

atom() [2/2]

const AtomDef * Heed::AtomMixDef::atom ( long n ) const

inline

Definition at line 103 of file AtomDef.h.

{ return atomh[n]; }

inv_A_mean()

double Heed::AtomMixDef::inv_A_mean ( ) const

inline

Definition at line 110 of file AtomDef.h.

{ return inv_A_meanh; }

Referenced by Heed::operator<<().

mean_ratio_Z_to_A()

double Heed::AtomMixDef::mean_ratio_Z_to_A ( ) const

inline

Definition at line 111 of file AtomDef.h.

{ return mean_ratio_Z_to_Ah; }

Referenced by Heed::operator<<().

NumberOfElectronsInGram()

double Heed::AtomMixDef::NumberOfElectronsInGram ( ) const

inline

Definition at line 112 of file AtomDef.h.

                                         {
    return NumberOfElectronsInGramh;
  }

Referenced by Heed::operator<<().

print()

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

Definition at line 255 of file AtomDef.cpp.

                                                    {
  if (l > 0) file << (*this);
}

qatom()

long Heed::AtomMixDef::qatom ( ) const

inline

Definition at line 101 of file AtomDef.h.

{ return qatomh; }

Referenced by Heed::HeedMatterDef::HeedMatterDef(), Heed::MoleculeDef::MoleculeDef(), Heed::operator<<(), Heed::operator<<(), Heed::HeedParticle::physics(), Heed::HeedParticle_BGM::physics(), and Heed::HeedPhoton::physics().

weight_mass() [1/2]

const std::vector< double > & Heed::AtomMixDef::weight_mass ( ) const

inline

Definition at line 105 of file AtomDef.h.

{ return weight_massh; }

Referenced by Heed::operator<<().

weight_mass() [2/2]

double Heed::AtomMixDef::weight_mass ( long n ) const

inline

Definition at line 107 of file AtomDef.h.

{ return weight_massh[n]; }

weight_quan() [1/2]

const std::vector< double > & Heed::AtomMixDef::weight_quan ( ) const

inline

Definition at line 104 of file AtomDef.h.

{ return weight_quanh; }

Referenced by Heed::operator<<(), and Heed::HeedPhoton::physics().

weight_quan() [2/2]

double Heed::AtomMixDef::weight_quan ( long n ) const

inline

Definition at line 106 of file AtomDef.h.

{ return weight_quanh[n]; }

Z_mean()

double Heed::AtomMixDef::Z_mean ( ) const

inline

Definition at line 108 of file AtomDef.h.

{ return Z_meanh; }

Referenced by Heed::operator<<().

---

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

• AtomDef.h
• AtomDef.cpp