Cantera  3.1.0a1
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.
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  string SpName;
28 
29  //! Pointer to the thermo structure for this species
31 
32  //! Molecular Weight of the species (gm/mol)
33  double WtSpecies = 0.0;
34 
35  //! Column of the formula matrix, comprising the
36  //! element composition of the species
37  vector<double> 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 = 0.0;
42 
43  //! True if this species belongs to a surface phase
44  int SurfaceSpecies = 0;
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 = 0.0;
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 = 1e-6;
58 
59  vcs_SpeciesProperties(size_t indexPhase, size_t indexSpeciesPhase,
60  vcs_VolPhase* owning)
61  : IndexPhase(indexPhase)
62  , IndexSpeciesPhase(indexSpeciesPhase)
63  , OwningPhase(owning)
64  {
65  }
66 
67  virtual ~vcs_SpeciesProperties() = default;
68 };
69 
70 }
71 
72 #endif
Identifies the thermo model for the species.
Properties of a single species.
double VolPM
Partial molar volume of the species.
double ReferenceMoleFraction
Representative value of the mole fraction of this species in a phase.
int SurfaceSpecies
True if this species belongs to a surface phase.
string SpName
Name of the species.
double WtSpecies
Molecular Weight of the species (gm/mol)
VCS_SPECIES_THERMO * SpeciesThermo
Pointer to the thermo structure for this species.
vector< double > FormulaMatrixCol
Column of the formula matrix, comprising the element composition of the species.
double Charge
Charge state of the species -> This may be duplication of what's in the FormulaMatrixCol entries.
Phase information and Phase calculations for vcs.
Definition: vcs_VolPhase.h:79
This file contains definitions of constants, types and terms that are used in internal routines and a...
Namespace for the Cantera kernel.
Definition: AnyMap.cpp:564