Heed::MoleculeDef Class Reference

#include <MoleculeDef.h>

Inheritance diagram for Heed::MoleculeDef:

Public Member Functions
const String &	name (void) const
const String &	notation (void) const
const DynLinArr< long > &	qatom_ps (void) const
long	qatom_ps (long n) const
long	Z_total (void) const
double	A_total (void) const
long	tqatom (void) const
const ActivePtr< VanDerVaals > &	awls (void) const
	MoleculeDef (void)
	MoleculeDef (const String &fname, const String &fnotation, long fqatom, const DynLinArr< String > &fatom_not, const DynLinArr< long > &fqatom_ps, ActivePtr< VanDerVaals > fawls=ActivePtr< VanDerVaals >())
	MoleculeDef (const String &fname, const String &fnotation, const String &fatom_not, long fqatom_ps, ActivePtr< VanDerVaals > fawls=ActivePtr< VanDerVaals >())
	MoleculeDef (const String &fname, const String &fnotation, const String &fatom_not1, long fqatom_ps1, const String &fatom_not2, long fqatom_ps2, ActivePtr< VanDerVaals > fawls=ActivePtr< VanDerVaals >())
	MoleculeDef (const String &fname, const String &fnotation, const String &fatom_not1, long fqatom_ps1, const String &fatom_not2, long fqatom_ps2, const String &fatom_not3, long fqatom_ps3, ActivePtr< VanDerVaals > fawls=ActivePtr< VanDerVaals >())
	~MoleculeDef ()
void	print (std::ostream &file, int l) const
void	verify (void)
	macro_copy_total (MoleculeDef)
Public Member Functions inherited from Heed::AtomMixDef
	AtomMixDef (void)
	AtomMixDef (long fqatom, const DynLinArr< String > &fatom_not, const DynLinArr< double > &fweight_quan)
	AtomMixDef (long fqatom, const DynLinArr< String > &fatom_not, const DynLinArr< long > &fweight_quan)
	AtomMixDef (const String &fatom_not)
	AtomMixDef (const String &fatom_not1, double fweight_quan1, const String &fatom_not2, double fweight_quan2)
	AtomMixDef (const String &fatom_not1, double fweight_quan1, const String &fatom_not2, double fweight_quan2, const String &fatom_not3, double fweight_quan3)
	AtomMixDef (const String &fatom_not1, double fweight_quan1, const String &fatom_not2, double fweight_quan2, const String &fatom_not3, double fweight_quan3, const String &fatom_not4, double fweight_quan4)
void	print (std::ostream &file, int l) const
long	qatom (void) const
const DynLinArr< PassivePtr< AtomDef > > &	atom (void) const
PassivePtr< AtomDef >	atom (long n) const
const DynLinArr< double > &	weight_quan (void) const
const DynLinArr< double > &	weight_mass (void) const
double	weight_quan (long n) const
double	weight_mass (long n) const
double	Z_mean (void) const
double	A_mean (void) const
double	inv_A_mean (void) const
double	mean_ratio_Z_to_A (void) const
double	NumberOfElectronsInGram (void) const

Static Public Member Functions
static void	printall (std::ostream &file)
static AbsList< MoleculeDef * > &	get_logbook (void)
static const AbsList< MoleculeDef * > &	get_const_logbook (void)
static MoleculeDef *	get_MoleculeDef (const String &fnotation)

Detailed Description

Definition at line 51 of file MoleculeDef.h.

Constructor & Destructor Documentation

MoleculeDef() [1/5]

Heed::MoleculeDef::MoleculeDef

(

void

)

Definition at line 84 of file MoleculeDef.cpp.

                             : nameh("none"), notationh("none") {
  MoleculeDef::get_logbook().append(this);
}

MoleculeDef() [2/5]

Heed::MoleculeDef::MoleculeDef	(	const String &	fname,
		const String &	fnotation,
		long	fqatom,
		const DynLinArr< String > &	fatom_not,
		const DynLinArr< long > &	fqatom_ps,
		ActivePtr< VanDerVaals >	fawls = ActivePtr<VanDerVaals>()
	)

Definition at line 108 of file MoleculeDef.cpp.

    : AtomMixDef(fqatom, fatom_not, fqatom_ps),
      nameh(fname),
      notationh(fnotation),
      qatom_psh(fqatom_ps),
      Z_totalh(0),
      A_totalh(0.0),
      tqatomh(0),
      awlsh(fawls) {
  mfunname("MoleculeDef::MoleculeDef(...)");
  long n;
  for (n = 0; n < qatom(); n++) {
    Z_totalh += qatom_psh[n] * atom(n)->Z();
    A_totalh += qatom_psh[n] * atom(n)->A();
    tqatomh += qatom_psh[n];
    check_econd11(qatom_psh[n], <= 0, mcerr);
  }
  check_econd11(s, <= 0, mcerr);
  verify();
  MoleculeDef::get_logbook().append(this);
}

MoleculeDef() [3/5]

Heed::MoleculeDef::MoleculeDef	(	const String &	fname,
		const String &	fnotation,
		const String &	fatom_not,
		long	fqatom_ps,
		ActivePtr< VanDerVaals >	fawls = ActivePtr<VanDerVaals>()
	)

Definition at line 134 of file MoleculeDef.cpp.

    : AtomMixDef(fatom_not),
      nameh(fname),
      notationh(fnotation),
      qatom_psh(1, fqatom_ps),
      Z_totalh(0),
      A_totalh(0.0),
      tqatomh(fqatom_ps),
      awlsh(fawls) {
  mfunname("MoleculeDef::MoleculeDef(...)");
  Z_totalh = atom(0)->Z() * fqatom_ps;
  A_totalh = atom(0)->A() * fqatom_ps;
  verify();
  MoleculeDef::get_logbook().append(this);
}

MoleculeDef() [4/5]

Heed::MoleculeDef::MoleculeDef	(	const String &	fname,
		const String &	fnotation,
		const String &	fatom_not1,
		long	fqatom_ps1,
		const String &	fatom_not2,
		long	fqatom_ps2,
		ActivePtr< VanDerVaals >	fawls = ActivePtr<VanDerVaals>()
	)

Definition at line 153 of file MoleculeDef.cpp.

    : AtomMixDef(fatom_not1, fqatom_ps1, fatom_not2, fqatom_ps2),
      nameh(fname),
      notationh(fnotation),
      qatom_psh(2),
      Z_totalh(0),
      A_totalh(0.0),
      tqatomh(0),
      awlsh(fawls) {
  mfunname("MoleculeDef::MoleculeDef(...)");
  qatom_psh[0] = fqatom_ps1;
  qatom_psh[1] = fqatom_ps2;
  long n;
  for (n = 0; n < qatom(); n++) {
    check_econd11(qatom_psh[n], <= 0, mcerr);
    Z_totalh += qatom_psh[n] * atom(n)->Z();
    A_totalh += qatom_psh[n] * atom(n)->A();
    tqatomh += qatom_psh[n];
  }
  verify();
  MoleculeDef::get_logbook().append(this);
}

MoleculeDef() [5/5]

Heed::MoleculeDef::MoleculeDef	(	const String &	fname,
		const String &	fnotation,
		const String &	fatom_not1,
		long	fqatom_ps1,
		const String &	fatom_not2,
		long	fqatom_ps2,
		const String &	fatom_not3,
		long	fqatom_ps3,
		ActivePtr< VanDerVaals >	fawls = ActivePtr<VanDerVaals>()
	)

Definition at line 180 of file MoleculeDef.cpp.

    : AtomMixDef(fatom_not1, fqatom_ps1, fatom_not2, fqatom_ps2, fatom_not3,
                 fqatom_ps3),
      nameh(fname),
      notationh(fnotation),
      qatom_psh(3),
      Z_totalh(0),
      A_totalh(0.0),
      tqatomh(0),
      awlsh(fawls) {
  mfunname("MoleculeDef::MoleculeDef(...)");
  qatom_psh[0] = fqatom_ps1;
  qatom_psh[1] = fqatom_ps2;
  qatom_psh[2] = fqatom_ps3;
  long n;
  for (n = 0; n < qatom(); n++) {
    check_econd11(qatom_psh[n], <= 0, mcerr);
    Z_totalh += qatom_psh[n] * atom(n)->Z();
    A_totalh += qatom_psh[n] * atom(n)->A();
    tqatomh += qatom_psh[n];
  }
  verify();
  MoleculeDef::get_logbook().append(this);
}

~MoleculeDef()

Heed::MoleculeDef::~MoleculeDef

(

)

Definition at line 290 of file MoleculeDef.cpp.

{ MoleculeDef::get_logbook().remove(this); }

Member Function Documentation

A_total()

double Heed::MoleculeDef::A_total ( void  ) const

inline

Definition at line 72 of file MoleculeDef.h.

{ return A_totalh; }

Referenced by Heed::operator<<().

awls()

const ActivePtr< VanDerVaals > & Heed::MoleculeDef::awls ( void  ) const

inline

Definition at line 74 of file MoleculeDef.h.

{ return awlsh; }

Referenced by Heed::operator<<().

get_const_logbook()

const AbsList< MoleculeDef * > & Heed::MoleculeDef::get_const_logbook ( void  )

static

Definition at line 242 of file MoleculeDef.cpp.

                                                                {
  return MoleculeDef::get_logbook();
}

get_logbook()

AbsList< MoleculeDef * > & Heed::MoleculeDef::get_logbook ( void  )

static

Definition at line 237 of file MoleculeDef.cpp.

                                                    {
  static AbsList<MoleculeDef*> logbook;
  return logbook;
}

Referenced by get_const_logbook(), get_MoleculeDef(), MoleculeDef(), printall(), verify(), and ~MoleculeDef().

get_MoleculeDef()

MoleculeDef * Heed::MoleculeDef::get_MoleculeDef ( const String &  fnotation )

static

Definition at line 246 of file MoleculeDef.cpp.

                                                                 {
  AbsList<MoleculeDef*>& logbook = MoleculeDef::get_logbook();
  AbsListNode<MoleculeDef*>* an = NULL;
  while ((an = logbook.get_next_node(an)) != NULL) {
    if (an->el->notation() == fnotation) return an->el;
  }
  return NULL;
}

Referenced by Heed::GasDef::GasDef().

macro_copy_total()

Heed::MoleculeDef::macro_copy_total

(

MoleculeDef

)

name()

const String & Heed::MoleculeDef::name ( void  ) const

inline

Definition at line 67 of file MoleculeDef.h.

{ return nameh; }

Referenced by Heed::operator<<().

notation()

const String & Heed::MoleculeDef::notation ( void  ) const

inline

Definition at line 68 of file MoleculeDef.h.

{ return notationh; }

Referenced by Heed::operator<<().

print()

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

Definition at line 209 of file MoleculeDef.cpp.

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

printall()

void Heed::MoleculeDef::printall ( std::ostream &  file )

static

Definition at line 213 of file MoleculeDef.cpp.

                                           {
  Ifile << "MoleculeDef::printall:\n";
  AbsListNode<MoleculeDef*>* an = NULL;
  AbsList<MoleculeDef*>& logbook = MoleculeDef::get_logbook();
  while ((an = logbook.get_next_node(an)) != NULL) {
    file << (*(an->el));
  }
}

qatom_ps() [1/2]

long Heed::MoleculeDef::qatom_ps ( long  n ) const

inline

Definition at line 70 of file MoleculeDef.h.

{ return qatom_psh[n]; }

qatom_ps() [2/2]

const DynLinArr< long > & Heed::MoleculeDef::qatom_ps ( void  ) const

inline

Definition at line 69 of file MoleculeDef.h.

{ return qatom_psh; }

Referenced by Heed::operator<<().

tqatom()

long Heed::MoleculeDef::tqatom ( void  ) const

inline

Definition at line 73 of file MoleculeDef.h.

{ return tqatomh; }

Referenced by Heed::operator<<().

verify()

void Heed::MoleculeDef::verify

(

void

)

Definition at line 222 of file MoleculeDef.cpp.

                             {
  mfunnamep("void MoleculeDef::verify(void)");
  if (nameh == "none" && notationh == "none") return;
  AbsListNode<MoleculeDef*>* an = NULL;
  while ((an = MoleculeDef::get_logbook().get_next_node(an)) != NULL) {
    if (an->el->nameh == nameh || an->el->notationh == notationh) {
      funnw.ehdr(mcerr);
      mcerr << "can not initialize two molecules "
            << "with the same name or notation\n";
      mcerr << "name=" << nameh << " notation=" << notationh << '\n';
      spexit(mcerr);
    }
  }
}

Referenced by MoleculeDef().

Z_total()

long Heed::MoleculeDef::Z_total ( void  ) const

inline

Definition at line 71 of file MoleculeDef.h.

{ return Z_totalh; }

Referenced by Heed::operator<<().

---

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

• MoleculeDef.h
• MoleculeDef.cpp