Garfield++ 5.0
A toolkit for the detailed simulation of particle detectors based on ionisation measurement in gases and semiconductors
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Public Member Functions | List of all members
Heed::MoleculeDef Class Reference

#include <MoleculeDef.h>

+ Inheritance diagram for Heed::MoleculeDef:

Public Member Functions

const std::string & name () const
 
const std::string & notation () const
 
const std::vector< long > & qatom_ps () const
 
long qatom_ps (long n) const
 
long Z_total () const
 
double A_total () const
 
long tqatom () const
 
const std::shared_ptr< VanDerWaals > & vdw () const
 
 MoleculeDef ()=default
 
 MoleculeDef (const std::string &fname, const std::string &fnotation, long fqatom, const std::vector< std::string > &fatom_not, const std::vector< long > &fqatom_ps, std::shared_ptr< VanDerWaals > fvdw={})
 
 MoleculeDef (const std::string &fname, const std::string &fnotation, const std::string &fatom_not, long fqatom_ps, std::shared_ptr< VanDerWaals > fvdw={})
 
 MoleculeDef (const std::string &fname, const std::string &fnotation, const std::string &fatom_not1, long fqatom_ps1, const std::string &fatom_not2, long fqatom_ps2, std::shared_ptr< VanDerWaals > fvdw={})
 
 MoleculeDef (const std::string &fname, const std::string &fnotation, const std::string &fatom_not1, long fqatom_ps1, const std::string &fatom_not2, long fqatom_ps2, const std::string &fatom_not3, long fqatom_ps3, std::shared_ptr< VanDerWaals > fvdw={})
 
 ~MoleculeDef ()=default
 
void print (std::ostream &file, int l) const
 
MoleculeDef * copy () const
 
- Public Member Functions inherited from Heed::AtomMixDef
 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 molecule as a mixture of atoms. Only the basic information: the name, the notation, the mean charge and atomic weight and the parameters of mixture class.

1998-2004 I. Smirnov

Definition at line 46 of file MoleculeDef.h.

Constructor & Destructor Documentation

◆ MoleculeDef() [1/5]

Heed::MoleculeDef::MoleculeDef ( )
default

Referenced by copy(), MoleculeDef(), MoleculeDef(), and MoleculeDef().

◆ MoleculeDef() [2/5]

Heed::MoleculeDef::MoleculeDef ( const std::string & fname,
const std::string & fnotation,
long fqatom,
const std::vector< std::string > & fatom_not,
const std::vector< long > & fqatom_ps,
std::shared_ptr< VanDerWaals > fvdw = {} )

Definition at line 65 of file MoleculeDef.cpp.

69 : AtomMixDef(fqatom, fatom_not, fqatom_ps),
70 nameh(fname),
71 notationh(fnotation),
72 qatom_psh(fqatom_ps) {
73 mfunname("MoleculeDef::MoleculeDef(...)");
74 m_vdw = std::move(fvdw);
75 for (long n = 0; n < qatom(); n++) {
76 Z_totalh += qatom_psh[n] * atom(n)->Z();
77 A_totalh += qatom_psh[n] * atom(n)->A();
78 tqatomh += qatom_psh[n];
79 check_econd11(qatom_psh[n], <= 0, mcerr);
80 }
81}
check_econd11
#define check_econd11(a, signb, stream)
Definition FunNameStack.h:155
mfunname
#define mfunname(string)
Definition FunNameStack.h:45
Heed::AtomMixDef::AtomMixDef
AtomMixDef()=default
Default constructor.
Heed::AtomMixDef::qatom
long qatom() const
Definition AtomDef.h:101
Heed::AtomMixDef::atom
const std::vector< const AtomDef * > & atom() const
Definition AtomDef.h:102
mcerr
#define mcerr
Definition prstream.h:128

◆ MoleculeDef() [3/5]

Heed::MoleculeDef::MoleculeDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fatom_not,
long fqatom_ps,
std::shared_ptr< VanDerWaals > fvdw = {} )

Definition at line 84 of file MoleculeDef.cpp.

86 :
87 MoleculeDef(fname, fnotation, 1, {fatom_not}, {fqatom_ps}, fvdw) {
88}
Heed::MoleculeDef::MoleculeDef
MoleculeDef()=default

◆ MoleculeDef() [4/5]

Heed::MoleculeDef::MoleculeDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fatom_not1,
long fqatom_ps1,
const std::string & fatom_not2,
long fqatom_ps2,
std::shared_ptr< VanDerWaals > fvdw = {} )

Definition at line 91 of file MoleculeDef.cpp.

94 :
95 MoleculeDef(fname, fnotation, 2, {fatom_not1, fatom_not2},
96 {fqatom_ps1, fqatom_ps2}, fvdw) {
97
98}

◆ MoleculeDef() [5/5]

Heed::MoleculeDef::MoleculeDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fatom_not1,
long fqatom_ps1,
const std::string & fatom_not2,
long fqatom_ps2,
const std::string & fatom_not3,
long fqatom_ps3,
std::shared_ptr< VanDerWaals > fvdw = {} )

Definition at line 101 of file MoleculeDef.cpp.

105 :
106 MoleculeDef(fname, fnotation, 3, {fatom_not1, fatom_not2, fatom_not3},
107 {fqatom_ps1, fqatom_ps2, fqatom_ps3}, fvdw) {
108
109}

◆ ~MoleculeDef()

Heed::MoleculeDef::~MoleculeDef ( )
default

Member Function Documentation

◆ A_total()

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

Definition at line 67 of file MoleculeDef.h.

67{ return A_totalh; }

Referenced by Heed::operator<<().

◆ copy()

MoleculeDef * Heed::MoleculeDef::copy ( ) const
inline

Definition at line 91 of file MoleculeDef.h.

91{ return new MoleculeDef(*this); }

◆ name()

const std::string & Heed::MoleculeDef::name ( ) const
inline

Definition at line 62 of file MoleculeDef.h.

62{ return nameh; }

Referenced by Heed::operator<<().

◆ notation()

const std::string & Heed::MoleculeDef::notation ( ) const
inline

Definition at line 63 of file MoleculeDef.h.

63{ return notationh; }

Referenced by Heed::operator<<().

◆ print()

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

Definition at line 111 of file MoleculeDef.cpp.

111 {
112 if (l > 0) file << (*this);
113}

◆ qatom_ps() [1/2]

const std::vector< long > & Heed::MoleculeDef::qatom_ps ( ) const
inline

Definition at line 64 of file MoleculeDef.h.

64{ return qatom_psh; }

Referenced by Heed::operator<<().

◆ qatom_ps() [2/2]

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

Definition at line 65 of file MoleculeDef.h.

65{ return qatom_psh[n]; }

◆ tqatom()

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

Definition at line 68 of file MoleculeDef.h.

68{ return tqatomh; }

Referenced by Heed::operator<<().

◆ vdw()

const std::shared_ptr< VanDerWaals > & Heed::MoleculeDef::vdw ( ) const
inline

Definition at line 69 of file MoleculeDef.h.

69{ return m_vdw; }

Referenced by Heed::operator<<().

◆ Z_total()

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

Definition at line 66 of file MoleculeDef.h.

66{ return Z_totalh; }

Referenced by Heed::operator<<().

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