johnpye/fprops/rundata.h

/*  ASCEND modelling environment
    Copyright (C) 2011 Carnegie Mellon University

    This program is free software; you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation; either version 2, or (at your option)
    any later version.

    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License
    along with this program.  If not, see <http://www.gnu.org/licenses/>.
*//** @file
This file contains declarations of the data structures passed to
functions that EVALUATE fluid properties. We allow from some preprocessing of
data loaded from input files, if deisred/needed.

Data declarations as provided in input files are given in filedata.h
*/

#ifndef FPROPS_RUNDATA_H
#define FPROPS_RUNDATA_H

#include "common.h"

/* TODO remove this dependency eventually (some helmholtz data objects are not yet being copied into new structures*/
#include "filedata.h"

/** Power terms for phi0 (including polynomial) */
typedef struct Cp0RunPowTerm_struct{
    double a;
    double p;
} Phi0RunPowTerm;

/** Planck-Einstein aka 'exponential' terms for phi0 */
typedef struct Cp0RunExpTerm_struct{
    double n;
    double gamma;
} Phi0RunExpTerm;

/**
    Zero-pressure specific heat capacity data for a fluid

    There is no 'R' or 'cp0star' in this structure. If cp0star != R in the filedata, that
    difference will be corrected for when this structure is created.
*/
typedef struct  Phi0RunData_struct{
    double c;       /**< second integration constant in phi0, value determined by reference point for entropy */
    double m;       /**< first integration constant in phi0, value determined by reference point for enthalpy */

    unsigned np;    /**< number of power terms */
    Phi0RunPowTerm *pt; /**< power term data, may be NULL if np == 0 */
    unsigned ne;    /**< number of Planck-Einstein aka 'exponential' terms */
    Phi0RunExpTerm *et; /**< exponential term data, maybe NULL if ne == 0 */
} Phi0RunData;

typedef struct HelmholtzRunData_struct{
    double rho_star;/**< normalisation density, kg/m3 */
    double T_star;  /**< normalisation temperature, K */

    //REMOVED: double p_t; /**< triple-point pressure */

    unsigned np;                 /**< number of power terms in residual equation */
    const HelmholtzPowTerm *pt;  /**< power term data for residual eqn, maybe NULL if np == 0 */
    unsigned ng;                 /**< number of critical terms of the first kind */
    const HelmholtzGausTerm *gt; /**< critical terms of the first kind */
    unsigned nc;                 /**< number of critical terms of the second kind */
    const HelmholtzCritTerm *ct; /**< critical terms of the second kind */
} HelmholtzRunData;

typedef struct PengrobRunData_struct{
    double aTc;   /**< value of 'a' when evaluated at T =  T_c */
    double b;     /**< coeficient 'b' in PR EOS */
    double kappa; /** parameter used in a(T) */
} PengrobRunData;

typedef union CorrelationUnion_union{
    HelmholtzRunData *helm;
    PengrobRunData *pengrob;
    /* maybe more later */
} CorrelationUnion;

/** All runtime 'core' data for all possible correlations, with exception of 
correlation-type-ID, function pointers and metadata (URLs, publications etc)

TODO FluidData (or PureFluid?) could/should be extended to include the following
frequently-calculated items:
    - fluid properties at triple point (rhoft, rhogt, pt...)
    - fluid properties at critical point (hc, ...)
    - accurate saturation curve data (interpolation/spline/something like that)
    - solutions of iterative solver results, eg (p,h) pairs.

This data would be held at this level unless it is correlation-specific in 
nature, in which case it would belong in lower-level rundata structures.
*/
typedef struct FluidData_struct{
    /* common data across all correlations */
    double R;     /**< specific gas constant */
    double M;     /**< molar mass, kg/kmol */
    double T_t;   /**< triple-point temperature */
    double T_c;   /**< critical temperature */
    double p_c;   /**< critical pressure */
    double rho_c; /**< critical density */
    double omega; /**< acentric factor (possibly calculated from correlation data)*/
    Phi0RunData *cp0; /* data for ideal component of Helmholtz energy */

    /* correlation-specific stuff here */
    CorrelationUnion corr;
} FluidData;


/* Definition of a fluid property function pointer */
typedef double PropEvalFn(double,double,const FluidData *data, FpropsError *err);

/** @return psat */
typedef double SatEvalFn(double T,double *rhof, double *rhog, const FluidData *data, FpropsError *err);

/**
    Structure containing all the necessary data and metadata for run-time
    calculation of fluid properties.
*/
typedef struct PureFluid_struct{
    const char *name;
    const char *source;
    EosType type;
    FluidData *data; // everything we need at runtime in the following functions should be in here
    //Pointers to departure functions
    PropEvalFn *p_fn;
    PropEvalFn *u_fn;
    PropEvalFn *h_fn;
    PropEvalFn *s_fn;
    PropEvalFn *a_fn;
    PropEvalFn *cv_fn;
    PropEvalFn *cp_fn;
    PropEvalFn *w_fn;
    PropEvalFn *g_fn;
    PropEvalFn *alphap_fn;
    PropEvalFn *betap_fn;
    PropEvalFn *dpdrho_T_fn; // this derivative is required for saturation properties by Akasaka method
    SatEvalFn *sat_fn; // function to return {psat,rhof,rhog}(T) for this pure fluid
} PureFluid;

#endif
1	jpye	2654	/* ASCEND modelling environment
2			Copyright (C) 2011 Carnegie Mellon University
3
4			This program is free software; you can redistribute it and/or modify
5			it under the terms of the GNU General Public License as published by
6			the Free Software Foundation; either version 2, or (at your option)
7			any later version.
8
9			This program is distributed in the hope that it will be useful,
10			but WITHOUT ANY WARRANTY; without even the implied warranty of
11			MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
12			GNU General Public License for more details.
13
14			You should have received a copy of the GNU General Public License
15	jpye	2661	along with this program. If not, see <http://www.gnu.org/licenses/>.
16	jpye	2654	//* @file
17			This file contains declarations of the data structures passed to
18			functions that EVALUATE fluid properties. We allow from some preprocessing of
19			data loaded from input files, if deisred/needed.
20
21			Data declarations as provided in input files are given in filedata.h
22			*/
23
24			#ifndef FPROPS_RUNDATA_H
25			#define FPROPS_RUNDATA_H
26
27			#include "common.h"
28
29			/* TODO remove this dependency eventually (some helmholtz data objects are not yet being copied into new structures*/
30			#include "filedata.h"
31
32			/** Power terms for phi0 (including polynomial) */
33			typedef struct Cp0RunPowTerm_struct{
34			double a;
35			double p;
36			} Phi0RunPowTerm;
37
38			/** Planck-Einstein aka 'exponential' terms for phi0 */
39			typedef struct Cp0RunExpTerm_struct{
40			double n;
41			double gamma;
42			} Phi0RunExpTerm;
43
44			/**
45			Zero-pressure specific heat capacity data for a fluid
46
47			There is no 'R' or 'cp0star' in this structure. If cp0star != R in the filedata, that
48			difference will be corrected for when this structure is created.
49			*/
50			typedef struct Phi0RunData_struct{
51			double c; /*< second integration constant in phi0, value determined by reference point for entropy /
52			double m; /*< first integration constant in phi0, value determined by reference point for enthalpy /
53
54			unsigned np; /*< number of power terms /
55			Phi0RunPowTerm pt; /< power term data, may be NULL if np == 0 /
56			unsigned ne; /*< number of Planck-Einstein aka 'exponential' terms /
57			Phi0RunExpTerm et; /< exponential term data, maybe NULL if ne == 0 /
58			} Phi0RunData;
59
60			typedef struct HelmholtzRunData_struct{
61			double rho_star;/*< normalisation density, kg/m3 /
62			double T_star; /*< normalisation temperature, K /
63
64			//REMOVED: double p_t; /*< triple-point pressure /
65
66			unsigned np; /*< number of power terms in residual equation /
67			const HelmholtzPowTerm pt; /< power term data for residual eqn, maybe NULL if np == 0 /
68			unsigned ng; /*< number of critical terms of the first kind /
69			const HelmholtzGausTerm gt; /< critical terms of the first kind /
70			unsigned nc; /*< number of critical terms of the second kind /
71			const HelmholtzCritTerm ct; /< critical terms of the second kind /
72			} HelmholtzRunData;
73
74			typedef struct PengrobRunData_struct{
75			double aTc; /*< value of 'a' when evaluated at T = T_c /
76			double b; /*< coeficient 'b' in PR EOS /
77			double kappa; /** parameter used in a(T) */
78			} PengrobRunData;
79
80			typedef union CorrelationUnion_union{
81			HelmholtzRunData *helm;
82			PengrobRunData *pengrob;
83			/* maybe more later */
84			} CorrelationUnion;
85
86	jpye	2680	/** All runtime 'core' data for all possible correlations, with exception of
87			correlation-type-ID, function pointers and metadata (URLs, publications etc)
88	jpye	2654
89	jpye	2680	TODO FluidData (or PureFluid?) could/should be extended to include the following
90			frequently-calculated items:
91			- fluid properties at triple point (rhoft, rhogt, pt...)
92			- fluid properties at critical point (hc, ...)
93			- accurate saturation curve data (interpolation/spline/something like that)
94			- solutions of iterative solver results, eg (p,h) pairs.
95
96			This data would be held at this level unless it is correlation-specific in
97			nature, in which case it would belong in lower-level rundata structures.
98			*/
99	jpye	2654	typedef struct FluidData_struct{
100			/* common data across all correlations */
101			double R; /*< specific gas constant /
102			double M; /*< molar mass, kg/kmol /
103			double T_t; /*< triple-point temperature /
104			double T_c; /*< critical temperature /
105			double p_c; /*< critical pressure /
106			double rho_c; /*< critical density /
107			double omega; /*< acentric factor (possibly calculated from correlation data)/
108			Phi0RunData cp0; / data for ideal component of Helmholtz energy */
109
110			/* correlation-specific stuff here */
111			CorrelationUnion corr;
112			} FluidData;
113
114
115			/* Definition of a fluid property function pointer */
116			typedef double PropEvalFn(double,double,const FluidData data, FpropsError err);
117
118			/** @return psat */
119			typedef double SatEvalFn(double T,double rhof, double rhog, const FluidData data, FpropsError err);
120
121			/**
122			Structure containing all the necessary data and metadata for run-time
123			calculation of fluid properties.
124			*/
125			typedef struct PureFluid_struct{
126			const char *name;
127	jpye	2662	const char *source;
128	jpye	2654	EosType type;
129	jpye	2662	FluidData *data; // everything we need at runtime in the following functions should be in here
130	jpye	2654	//Pointers to departure functions
131			PropEvalFn *p_fn;
132			PropEvalFn *u_fn;
133			PropEvalFn *h_fn;
134			PropEvalFn *s_fn;
135			PropEvalFn *a_fn;
136			PropEvalFn *cv_fn;
137			PropEvalFn *cp_fn;
138			PropEvalFn *w_fn;
139			PropEvalFn *g_fn;
140			PropEvalFn *alphap_fn;
141			PropEvalFn *betap_fn;
142			PropEvalFn *dpdrho_T_fn; // this derivative is required for saturation properties by Akasaka method
143			SatEvalFn *sat_fn; // function to return {psat,rhof,rhog}(T) for this pure fluid
144			} PureFluid;
145
146			#endif