Cantera 2.6.0

vcs_SpeciesProperties.h
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1//! @file vcs_SpeciesProperties.h
2
3// This file is part of Cantera. See License.txt in the top-level directory or
4// at https://cantera.org/license.txt for license and copyright information.
5
6#ifndef VCS_SPECIES_PROPERTIES_H
7#define VCS_SPECIES_PROPERTIES_H
8
9#include "cantera/base/ct_defs.h"
10
11 namespace Cantera
12{
13
14 class VCS_SPECIES_THERMO;
15 class vcs_VolPhase;
16
17//! Properties of a single species.
18 class vcs_SpeciesProperties
19{
20 public:
21 size_t IndexPhase;
22 size_t IndexSpeciesPhase;
23 vcs_VolPhase* OwningPhase;
24 size_t NumElements;
25
26 //! Name of the species
27 std::string SpName;
28
29 //! Pointer to the thermo structure for this species
30 VCS_SPECIES_THERMO* SpeciesThermo;
31
32 //! Molecular Weight of the species (gm/mol)
33 double WtSpecies;
34
35 //! Column of the formula matrix, comprising the
36 //! element composition of the species
37 vector_fp FormulaMatrixCol;
38
39 //! Charge state of the species -> This may be duplication of what's in the
40 //! FormulaMatrixCol entries. However, it's prudent to separate it out.
41 double Charge;
42
43 //! True if this species belongs to a surface phase
44 int SurfaceSpecies;
45
46 /*
47 * Various Calculated Quantities that are appropriate to keep copies of at
48 * this level.
49 */
50
51 //! Partial molar volume of the species
52 double VolPM;
53
54 //! Representative value of the mole fraction of this species in a phase.
55 //! This value is used for convergence issues and for calculation of
56 //! numerical derivatives
57 double ReferenceMoleFraction;
58
59 vcs_SpeciesProperties(size_t indexPhase, size_t indexSpeciesPhase,
60 vcs_VolPhase* owning)
61 : IndexPhase(indexPhase)
62 , IndexSpeciesPhase(indexSpeciesPhase)
63 , OwningPhase(owning)
64 , SpeciesThermo(0)
65 , WtSpecies(0.0)
66 , Charge(0.0)
67 , SurfaceSpecies(0)
68 , VolPM(0.0)
69 , ReferenceMoleFraction(1.0E-6)
70 {
71 }
72
73 virtual ~vcs_SpeciesProperties() {}
74};
75
76}
77
78#endif
Cantera::VCS_SPECIES_THERMO
Definition: vcs_species_thermo.h:33
Cantera::vcs_SpeciesProperties
Properties of a single species.
Definition: vcs_SpeciesProperties.h:19
Cantera::vcs_SpeciesProperties::VolPM
double VolPM
Partial molar volume of the species.
Definition: vcs_SpeciesProperties.h:52
Cantera::vcs_SpeciesProperties::ReferenceMoleFraction
double ReferenceMoleFraction
Representative value of the mole fraction of this species in a phase.
Definition: vcs_SpeciesProperties.h:57
Cantera::vcs_SpeciesProperties::FormulaMatrixCol
vector_fp FormulaMatrixCol
Column of the formula matrix, comprising the element composition of the species.
Definition: vcs_SpeciesProperties.h:37
Cantera::vcs_SpeciesProperties::SurfaceSpecies
int SurfaceSpecies
True if this species belongs to a surface phase.
Definition: vcs_SpeciesProperties.h:44
Cantera::vcs_SpeciesProperties::SpName
std::string SpName
Name of the species.
Definition: vcs_SpeciesProperties.h:27
Cantera::vcs_SpeciesProperties::WtSpecies
double WtSpecies
Molecular Weight of the species (gm/mol)
Definition: vcs_SpeciesProperties.h:33
Cantera::vcs_SpeciesProperties::SpeciesThermo
VCS_SPECIES_THERMO * SpeciesThermo
Pointer to the thermo structure for this species.
Definition: vcs_SpeciesProperties.h:30
Cantera::vcs_SpeciesProperties::Charge
double Charge
Charge state of the species -> This may be duplication of what's in the FormulaMatrixCol entries.
Definition: vcs_SpeciesProperties.h:41
Cantera::vcs_VolPhase
Phase information and Phase calculations for vcs.
Definition: vcs_VolPhase.h:78
ct_defs.h
This file contains definitions of constants, types and terms that are used in internal routines and a...
Cantera
Namespace for the Cantera kernel.
Definition: AnyMap.cpp:557
Cantera::vector_fp
std::vector< double > vector_fp
Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
Definition: ct_defs.h:184