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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::GasDef Class Reference

#include <GasDef.h>

+ Inheritance diagram for Heed::GasDef:

Public Member Functions

double pressure () const
 
long qmolec () const
 
const std::vector< const MoleculeDef * > & molec () const
 
const MoleculeDef * molec (long n) const
 
const std::vector< double > & weight_quan_molec () const
 
const std::vector< double > & weight_mass_molec () const
 
double weight_quan_molec (const long n) const
 
double weight_mass_molec (const long n) const
 
double Z_mean_molec () const
 Mean charge of molecules in this gas.
 
 GasDef ()=default
 Default constructor.
 
 GasDef (const std::string &fname, const std::string &fnotation, long fqmolec, const std::vector< std::string > &fmolec_not, const std::vector< double > &fweight_quan_molec, double fpressure, double ftemperature, double fdensity=-1.0)
 Constructor from arbitrary number of molecules (ideal gas).
 
 GasDef (const std::string &fname, const std::string &fnotation, long fqmolec, const std::vector< std::string > &fmolec_not, const std::vector< double > &fweight_volume_molec, double fpressure, double ftemperature, int s1, int s2)
 
 GasDef (const std::string &fname, const std::string &fnotation, const std::string &fmolec_not, double fpressure, double ftemperature, double fdensity=-1.0)
 Constructor from a single molecule (ideal gas).
 
 GasDef (const std::string &fname, const std::string &fnotation, const std::string &fmolec_not, double fpressure, double ftemperature, int s1, int s2)
 Constructor from a single molecule (Van der Waals gas).
 
 GasDef (const std::string &fname, const std::string &fnotation, const std::string &fmolec_not1, double fweight_quan_molec1, const std::string &fmolec_not2, double fweight_quan_molec2, double fpressure, double ftemperature, double fdensity=-1.0)
 Constructor from two molecules (ideal gas).
 
 GasDef (const std::string &fname, const std::string &fnotation, const std::string &fmolec_not1, double fweight_volume_molec1, const std::string &fmolec_not2, double fweight_volume_molec2, double fpressure, double ftemperature, int s1, int s2)
 Constructor from two molecules (Van der Waals gas).
 
 GasDef (const std::string &fname, const std::string &fnotation, const std::string &fmolec_not1, double fweight_quan_molec1, const std::string &fmolec_not2, double fweight_quan_molec2, const std::string &fmolec_not3, double fweight_quan_molec3, double fpressure, double ftemperature, double fdensity=-1.0)
 Constructor from three molecules (ideal gas).
 
 GasDef (const std::string &fname, const std::string &fnotation, const std::string &fmolec_not1, double fweight_volume_molec1, const std::string &fmolec_not2, double fweight_volume_molec2, const std::string &fmolec_not3, double fweight_volume_molec3, double fpressure, double ftemperature, int s1, int s2)
 Constructor from three molecules (Van der Waals gas).
 
 GasDef (const std::string &fname, const std::string &fnotation, const GasDef &gd, double fpressure, double ftemperature, double fdensity=-1.0)
 Constructor from another gas at different pressure and temperature.
 
void print (std::ostream &file, int l=0) const
 
GasDef * copy () const
 
- Public Member Functions inherited from Heed::MatterDef
 MatterDef ()=default
 
 MatterDef (const std::string &fname, const std::string &fnotation, long fqatom, const std::vector< std::string > &fatom_not, const std::vector< double > &fweight_quan, double fdensity, double ftemperature)
 
 MatterDef (const std::string &fname, const std::string &fnotation, const std::string &fatom_not, double fdensity, double ftemperature)
 
 MatterDef (const std::string &fname, const std::string &fnotation, const std::string &fatom_not1, double fweight_quan1, const std::string &fatom_not2, double fweight_quan2, double fdensity, double ftemperature)
 
 MatterDef (const std::string &fname, const std::string &fnotation, const std::string &fatom_not1, double fweight_quan1, const std::string &fatom_not2, double fweight_quan2, const std::string &fatom_not3, double fweight_quan3, double fdensity, double ftemperature)
 
virtual ~MatterDef ()=default
 
const std::string & name () const
 
const std::string & notation () const
 
double density () const
 
double temperature () const
 
double I_eff () const
 
void print (std::ostream &file, int l) const
 
MatterDef * 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 a gas. Characteristic feature of the Gas class is that it consists of molecules. Additional feature is that the density can be calculated by temperature and pressure. But this is not always the case, and therefore it is not a characteristic feature. Then with only one this feature (consisting of molecules) we can also describe other substances as a gas, for example, liquids.

Only the basic information: the data of matter, plus the pressure. Note that the class AtomMixDef indirectly appears twice. It is the base class of matter and molecule. Therefore it is indirectly the base class of GasDef, and the base class of its external elements molech.

As the base class of GasDef, the class AtomMixDef determines only the relative weights of atoms of different sorts. Also note that the atoms of the same sorts participated in different molecules, included in AtomMixDef as different atoms.

As the base class of MoleculeDef, the class AtomMixDef determines also only the relative weights of atoms of different sorts in the given molecule, since the class AtomMixDef doesn't have space to encapsulate the number of atoms. But the latter number is also necessary: consider H2, the relative weight of H is 1, and nothing says that there are two atoms. Therefore in the class MoleculeDef there is additional array, which gives the numbers of atoms of each sort, and also there is another parameter giving the total number of atoms in molecule.

1998-2004 I. Smirnov

Definition at line 39 of file GasDef.h.

Constructor & Destructor Documentation

◆ GasDef() [1/10]

Heed::GasDef::GasDef ( )
default

Default constructor.

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

◆ GasDef() [2/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
long fqmolec,
const std::vector< std::string > & fmolec_not,
const std::vector< double > & fweight_quan_molec,
double fpressure,
double ftemperature,
double fdensity = -1.0 )

Constructor from arbitrary number of molecules (ideal gas).

Definition at line 11 of file GasDef.cpp.

15 : pressureh(fpressure),
16 qmolech(fqmolec),
17 molech(fqmolec, nullptr),
18 weight_quan_molech(fqmolec),
19 weight_mass_molech(fqmolec) {
20 mfunname("GasDef::GasDef(...many molecules...)");
21
22 // Finding pointers to all molec. by notations
23 for (long k = 0; k < fqmolec; ++k) {
24 auto amd = MoleculeDefs::getMolecule(fmolec_not[k]);
25 check_econd11a(amd, == NULL,
26 "No molecule with such notation: " << fmolec_not[k] << '\n',
27 mcerr)
28 if (!amd) {
29 mcerr << "cannot find molecule with notation " << fmolec_not[k]
30 << "\nIn particular, check the sequence of initialization\n";
31 spexit(mcerr);
32 }
33 molech[k] = amd;
34 }
35 double s = 0.0;
36 for (long n = 0; n < fqmolec; ++n) {
37 weight_quan_molech[n] = fweight_quan_molec[n];
38 check_econd11(weight_quan_molech[n], <= 0, mcerr);
39 s += weight_quan_molech[n];
40 }
41 check_econd11(s, <= 0, mcerr);
42 if (s != 1.0) {
43 for (long n = 0; n < fqmolec; ++n) {
44 weight_quan_molech[n] /= s;
45 }
46 }
47 for (long n = 0; n < fqmolec; ++n) {
48 weight_mass_molech[n] = weight_quan_molech[n] * molech[n]->A_total();
49 }
50 s = 0.0;
51 for (long n = 0; n < fqmolec; ++n) {
52 s += weight_mass_molech[n];
53 }
54 check_econd11(s, <= 0, mcerr);
55 if (s != 1.0) {
56 for (long n = 0; n < fqmolec; ++n) {
57 weight_mass_molech[n] /= s;
58 }
59 }
60
61 long qat = 0;
62 std::vector<std::string> fatom_not(1000);
63 std::vector<double> weight_qa(1000, 0.0);
64 for (long k = 0; k < fqmolec; ++k) {
65 for (long n = 0; n < molech[k]->qatom(); ++n) {
66 /*
67 This is originally designed to avoid duplication of an atom
68 in the list if it presents twice in different moleculas.
69 But it appears that the same atom in different moleculas
70 can have different features related to position and sensitivity
71 of external shell. In particular it affects on ionization.
72 This difference can be used in inherited and
73 related classes. Therefore such reduction of the list can produce
74 problems. Therefore this is excluded by commenting off this passage,
75 and also by commenting off mark2.
76 for (i = 0; i < qat; i++) {
77 if (molech[k]->atom(n)->notation() == fatom_not[i]) {
78 weight_qa[i] += fweight_quan_molec[k] * molech[k]->weight_quan(n);
79 continue;
80 }
81 }
82 */
83 fatom_not[qat] = molech[k]->atom(n)->notation();
84 weight_qa[qat] = fweight_quan_molec[k] * molech[k]->qatom_ps(n);
85 // mcout << "qat=" << qat << " fatom_not[qat]=" << fatom_not[qat]
86 // << " weight_qa[qat]=" << weight_qa[qat] << '\n';
87 ++qat;
88 }
89 }
90 if (fdensity < 0.0) {
91 double sw = 0.0;
92 double sa = 0.0;
93 for (long n = 0; n < qmolech; ++n) {
94 sa += weight_quan_molech[n] * molech[n]->A_total();
95 sw += weight_quan_molech[n];
96 }
97 const double rydberg = k_Boltzmann * Avogadro;
98 fdensity = sa * fpressure / (rydberg * ftemperature * sw);
99 }
100 {
101 *((MatterDef*)this) = MatterDef(fname, fnotation, qat, fatom_not, weight_qa,
102 fdensity, ftemperature);
103 }
104}
check_econd11
#define check_econd11(a, signb, stream)
Definition FunNameStack.h:155
check_econd11a
#define check_econd11a(a, signb, add, stream)
Definition FunNameStack.h:172
spexit
#define spexit(stream)
Definition FunNameStack.h:256
mfunname
#define mfunname(string)
Definition FunNameStack.h:45
Heed::MatterDef::MatterDef
MatterDef()=default
Heed::MoleculeDefs::getMolecule
static const MoleculeDef * getMolecule(const std::string &fnotation)
Definition MoleculeDef.cpp:157
mcerr
#define mcerr
Definition prstream.h:128

◆ GasDef() [3/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
long fqmolec,
const std::vector< std::string > & fmolec_not,
const std::vector< double > & fweight_volume_molec,
double fpressure,
double ftemperature,
int s1,
int s2 )

Constructor from arbitrary number of molecules (using Van der Waals correction for calculating the density). s1 and s2 are to distinguish the constructor.

Definition at line 106 of file GasDef.cpp.

109 {
110 // s1 and s2 are to distinguish the constructor
111 mfunname("GasDef::GasDef(...many molecules... Waals)");
112 std::vector<const MoleculeDef*> amolec(fqmolec);
113 for (long n = 0; n < fqmolec; ++n) {
114 amolec[n] = MoleculeDefs::getMolecule(fmolec_not[n]);
115 check_econd11a(amolec[n], == NULL,
116 "No molecule with such notation: " << fmolec_not[n] << '\n',
117 mcerr)
118 // Van der Waals correction currently not used.
119 // VanDerWaals* aw = amolec[n]->vdw().get();
120 }
121 // first normalize volumes to total unity
122 std::vector<double> fw(fqmolec);
123 // normalized volume weights
124 double s = 0.0;
125 for (long n = 0; n < fqmolec; ++n) {
126 s += fweight_volume_molec[n];
127 }
128 check_econd11(s, <= 0, mcerr);
129 for (long n = 0; n < fqmolec; ++n) {
130 fw[n] = fweight_volume_molec[n] / s;
131 }
132
133 // calculate number of molecules or moles and mass of each component
134 std::vector<double> fweight_quan_molec(fqmolec);
135 double mass_t = 0.0;
136 constexpr double rydberg = k_Boltzmann * Avogadro;
137 for (long n = 0; n < fqmolec; ++n) {
138 VanDerWaals* aw = amolec[n]->vdw().get();
139 if (!aw) {
140 // ideal gas case
141 fweight_quan_molec[n] = fw[n] * fpressure / (rydberg * ftemperature);
142 double ms = fweight_quan_molec[n] * amolec[n]->A_total();
143 // Iprint2n(mcout, fweight_quan_molec[n], ms/gram);
144 mass_t += ms;
145 } else {
146 // van der Waals gas case
147 int s_not_single;
148 double number_of_moles =
149 fw[n] * 1.0 / aw->volume_of_mole(ftemperature, // relative to T_k
150 fpressure, s_not_single);
151 check_econd11(s_not_single, == 1, mcerr);
152 fweight_quan_molec[n] = number_of_moles;
153 double ms = fweight_quan_molec[n] * amolec[n]->A_total();
154 // Iprint2n(mcout, fweight_quan_molec[n], ms/gram);
155 mass_t += ms;
156 }
157 }
158 double density_t = mass_t;
159 *this = GasDef(fname, fnotation, fqmolec, fmolec_not, fweight_quan_molec,
160 fpressure, ftemperature, density_t);
161}
Heed::GasDef::GasDef
GasDef()=default
Default constructor.

◆ GasDef() [4/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fmolec_not,
double fpressure,
double ftemperature,
double fdensity = -1.0 )

Constructor from a single molecule (ideal gas).

Definition at line 163 of file GasDef.cpp.

165 :
166 GasDef(fname, fnotation, 1, {fmolec_not}, {1.},
167 fpressure, ftemperature, fdensity) {
168
169}

◆ GasDef() [5/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fmolec_not,
double fpressure,
double ftemperature,
int s1,
int s2 )

Constructor from a single molecule (Van der Waals gas).

Definition at line 171 of file GasDef.cpp.

173 :
174 GasDef(fname, fnotation, 1, {fmolec_not}, {1.},
175 fpressure, ftemperature, s1, s2) {
176
177}

◆ GasDef() [6/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fmolec_not1,
double fweight_quan_molec1,
const std::string & fmolec_not2,
double fweight_quan_molec2,
double fpressure,
double ftemperature,
double fdensity = -1.0 )

Constructor from two molecules (ideal gas).

Definition at line 179 of file GasDef.cpp.

182 :
183 GasDef(fname, fnotation, 2, {fmolec_not1, fmolec_not2},
184 {fweight_quan_molec1, fweight_quan_molec2},
185 fpressure, ftemperature, fdensity) {
186
187}

◆ GasDef() [7/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fmolec_not1,
double fweight_volume_molec1,
const std::string & fmolec_not2,
double fweight_volume_molec2,
double fpressure,
double ftemperature,
int s1,
int s2 )

Constructor from two molecules (Van der Waals gas).

Definition at line 189 of file GasDef.cpp.

192 :
193 GasDef(fname, fnotation, 2, {fmolec_not1, fmolec_not2},
194 {fweight_volume_molec1, fweight_volume_molec2},
195 fpressure, ftemperature, s1, s2) {
196
197}

◆ GasDef() [8/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fmolec_not1,
double fweight_quan_molec1,
const std::string & fmolec_not2,
double fweight_quan_molec2,
const std::string & fmolec_not3,
double fweight_quan_molec3,
double fpressure,
double ftemperature,
double fdensity = -1.0 )

Constructor from three molecules (ideal gas).

Definition at line 199 of file GasDef.cpp.

203 :
204 GasDef(fname, fnotation, 3, {fmolec_not1, fmolec_not2, fmolec_not3},
205 {fweight_quan_molec1, fweight_quan_molec2, fweight_quan_molec3},
206 fpressure, ftemperature, fdensity) {
207
208}

◆ GasDef() [9/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
const std::string & fmolec_not1,
double fweight_volume_molec1,
const std::string & fmolec_not2,
double fweight_volume_molec2,
const std::string & fmolec_not3,
double fweight_volume_molec3,
double fpressure,
double ftemperature,
int s1,
int s2 )

Constructor from three molecules (Van der Waals gas).

Definition at line 210 of file GasDef.cpp.

214 :
215 GasDef(fname, fnotation, 3, {fmolec_not1, fmolec_not2, fmolec_not3},
216 {fweight_volume_molec1, fweight_volume_molec2, fweight_volume_molec3},
217 fpressure, ftemperature, s1, s2) {
218
219}

◆ GasDef() [10/10]

Heed::GasDef::GasDef ( const std::string & fname,
const std::string & fnotation,
const GasDef & gd,
double fpressure,
double ftemperature,
double fdensity = -1.0 )

Constructor from another gas at different pressure and temperature.

Definition at line 221 of file GasDef.cpp.

223 {
224 mfunname("GasDef::GasDef( another GasDef with different pres)");
225 long fqmolec = gd.qmolec();
226 std::vector<std::string> fmolec_not(fqmolec);
227 std::vector<double> fweight_quan_molec(fqmolec);
228 for (long n = 0; n < fqmolec; ++n) {
229 fmolec_not[n] = gd.molec(n)->notation();
230 fweight_quan_molec[n] = gd.weight_quan_molec(n);
231 }
232 *this = GasDef(fname, fnotation, fqmolec, fmolec_not, fweight_quan_molec,
233 fpressure, ftemperature, fdensity);
234}

Member Function Documentation

◆ copy()

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

Definition at line 119 of file GasDef.h.

119{ return new GasDef(*this); }

◆ molec() [1/2]

const std::vector< const MoleculeDef * > & Heed::GasDef::molec ( ) const
inline

Definition at line 49 of file GasDef.h.

49 {
50 return molech;
51 }

Referenced by GasDef(), Heed::HeedMatterDef::HeedMatterDef(), and Heed::operator<<().

◆ molec() [2/2]

const MoleculeDef * Heed::GasDef::molec ( long n) const
inline

Definition at line 52 of file GasDef.h.

52{ return molech[n]; }

◆ pressure()

double Heed::GasDef::pressure ( ) const
inline

Definition at line 47 of file GasDef.h.

47{ return pressureh; }

Referenced by Heed::operator<<().

◆ print()

void Heed::GasDef::print ( std::ostream & file,
int l = 0 ) const

Definition at line 246 of file GasDef.cpp.

246 {
247 if (l > 0) file << (*this);
248}

◆ qmolec()

long Heed::GasDef::qmolec ( ) const
inline

Definition at line 48 of file GasDef.h.

48{ return qmolech; }

Referenced by GasDef(), Heed::HeedMatterDef::HeedMatterDef(), and Heed::operator<<().

◆ weight_mass_molec() [1/2]

const std::vector< double > & Heed::GasDef::weight_mass_molec ( ) const
inline

Definition at line 56 of file GasDef.h.

56 {
57 return weight_mass_molech;
58 }

Referenced by Heed::operator<<().

◆ weight_mass_molec() [2/2]

double Heed::GasDef::weight_mass_molec ( const long n) const
inline

Definition at line 62 of file GasDef.h.

62 {
63 return weight_mass_molech[n];
64 }

◆ weight_quan_molec() [1/2]

const std::vector< double > & Heed::GasDef::weight_quan_molec ( ) const
inline

Definition at line 53 of file GasDef.h.

53 {
54 return weight_quan_molech;
55 }

Referenced by GasDef(), Heed::HeedMatterDef::HeedMatterDef(), and Heed::operator<<().

◆ weight_quan_molec() [2/2]

double Heed::GasDef::weight_quan_molec ( const long n) const
inline

Definition at line 59 of file GasDef.h.

59 {
60 return weight_quan_molech[n];
61 }

◆ Z_mean_molec()

double Heed::GasDef::Z_mean_molec ( void ) const

Mean charge of molecules in this gas.

Definition at line 237 of file GasDef.cpp.

237 {
238 mfunname("double GasDef::Z_mean_molec(void) const ");
239 double s = 0.0;
240 for (long n = 0; n < qmolech; ++n) {
241 s += molech[n]->Z_total() * weight_quan_molech[n];
242 }
243 return s;
244}

Referenced by Heed::operator<<().

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