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Simplification -

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Took out vcs_TV.cpp method for calculating TV problems. It was
a duplicate.
This commit is contained in:
Harry Moffat 2008-01-25 20:32:29 +00:00
parent 8e4a122cad
commit 582816d3f7
8 changed files with 45 additions and 230 deletions
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1
Cantera/src/equil/.cvsignore
View file

@ -2,3 +2,4 @@ Makefile
*.d
.depends
TODO.txt
old

4
Cantera/src/equil/Makefile.in
View file

@ -63,11 +63,11 @@ endif
ifeq ($(do_VCSnonideal), 1)
VCSNONIDEAL_OBJ = vcs_solve_TP.o vcs_VolPhase.o vcs_solve.o vcs_prob.o \
vcs_TP.o vcs_TV.o vcs_report.o vcs_util.o \
vcs_TP.o vcs_report.o vcs_util.o \
vcs_IntStarStar.o vcs_DoubleStarStar.o vcs_elem.o \
vcs_elem_rearrange.o vcs_MultiPhaseEquil.o \
vcs_nasa_poly.o vcs_nondim.o vcs_Exception.o \
vcs_funcVtot.o vcs_inest.o vcs_rearrange.o \
vcs_inest.o vcs_rearrange.o \
vcs_root1d.o vcs_rxnadj.o \
vcs_SpeciesProperties.o vcs_equilibrate.o \
vcs_prep.o vcs_species_thermo.o vcs_Gibbs.o \

112
Cantera/src/equil/vcs_TV.cpp
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@ -1,112 +0,0 @@
/* ======================================================================= */
/* -------------------------------------------------- */
/* | RCS Head Information on zuzax.pchem.sandia.gov | */
/* -------------------------------------------------- */
/* $RCSfile$ */
/* $Author$ */
/* $Date$ */
/* $Revision$ */
/* ======================================================================= */
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "vcs_solve.h"
#include "vcs_internal.h"
#include "vcs_VolPhase.h"
#include "vcs_species_thermo.h"
namespace VCSnonideal {
/**************************************************************************
*
* vcs_TV:
*
* Solve an equilibrium problem at a particular fixed temperature
* and volume.
* This is done as a root finder problem, solving repetative
* calls to solve_TP.
*
* ipr = 1 -> Print results to standard output
* 0 -> don't report on anything
* ip1 = 1 -> Print intermediate results.
* maxit -> Maximum number of iterations for the algorithm
* T = Temperature (Kelvin)
* Pres = Pressure (units specififed by if__ variable)
*/
int VCS_SOLVE::vcs_TV(int ipr, int ip1, int maxit, double T_arg, double VolRequest)
{
int iconv, varID;
double Pmin, Pmax, Preturn;
VCS_FUNC_PTR func;
/*
* Store the temperature in the private global variables
*/
T = T_arg;
/*
* Set the unknown variable to the pressure
*/
varID = 1;
/*
* Set the function to the volume function
*/
func = vcs_funcVtot;
/*
* Set max and min Pressures
*/
Pmin = 0.0;
Pmax = 1.0E30;
Preturn = 1.0;
iconv = vcsUtil_root1d(Pmin, Pmax, maxit, func, (void *) this,
VolRequest, varID, &Preturn);
/*
* Return the convergence success flag.
*/
return iconv;
}
/**************************************************************************
*
* vcs_VolTotal
*
* This function calculates the partial molar volume
* for all species, kspec, in the thermo problem
* at the temperature TKelvin and pressure, Pres, pres is in atm.
* And, it calculates the total volume of the combined system.
*
* Input
* iphase
* TKelvin
* pres
* w[] => vector containing the current mole numbers.
*
* Output
* VolPM[] => For species in all phase, the entries are the
* partial molar volumes
* return value = Total volume of the phase in L**3 / MOL_UNITS
*
* (L and MOL_UNITS determined from global units value if__)
*/
double VCS_SOLVE::vcs_VolTotal(double tkelvin, double pres, double w[],
double volPM[])
{
double volTot = 0.0;
for (int iphase = 0; iphase < NPhase; iphase++) {
vcs_VolPhase *Vphase = VPhaseList[iphase];
Vphase->setState_TP(tkelvin, pres);
Vphase->setMolesFromVCS(w);
double volp = Vphase->VolPM_calc();
(void) Vphase->sendToVCSVolPM(volPM);
volTot += volp;
}
return volTot;
}
/**************************************************************************/
}

10
Cantera/src/equil/vcs_defs.h
View file

@ -74,15 +74,6 @@ namespace VCSnonideal {
#define VCS_FAILED_LOOKUP -5
#define VCS_MP_FAIL -6
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
/*
* Problem Types
*/
#define VCS_PROBTYPE_TP 0
#define VCS_PROBTYPE_TV 1
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
@ -93,6 +84,7 @@ namespace VCSnonideal {
#define VCS_MAX_NAME_LEN_P1 32
#define VCS_PROBTYPE_TP 0
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/

68
Cantera/src/equil/vcs_funcVtot.cpp
View file

@ -1,68 +0,0 @@
/**
* @file vcs_funcVtot.cpp
* Routine to calculate tht total volume of an extrinsic system.
*/
/*
* $Id$
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "vcs_solve.h"
#include "vcs_internal.h"
#define TOL_CONV 1.0E-5
namespace VCSnonideal {
/**************************************************************************
*
* vcs_funcVtot:
*
* This is the rootfinder function call for the function vcs_TV().
*
*/
double vcs_funcVtot(double xval, double Vtarget, int varID, void *fptrPassthrough, int *err)
{
VCS_SOLVE *vptr = (VCS_SOLVE *) fptrPassthrough;
static int first_time = TRUE;
int retn;
double vol;
if (varID == 0) {
vptr->T = xval;
} else if (varID == 1) {
vptr->Pres = xval;
}
#ifdef DEBUG_MODE
retn = vptr->vcs_TP(1, 1, 10000, vptr->T, vptr->Pres);
#else
retn = vptr->vcs_TP(0, 0, 10000, vptr->T, vptr->Pres);
#endif
if (retn != VCS_SUCCESS) {
plogf("vcs_funcVtot ERROR: vcs_TP returned error condition, %d\n",
retn);
*err = retn;
}
vol = vptr->vcs_VolTotal(vptr->T, vptr->Pres, VCS_DATA_PTR(vptr->soln),
VCS_DATA_PTR(vptr->VolPM));
#ifdef DEBUG_MODE
vptr->vcs_report(retn);
#endif
if (first_time) {
first_time = FALSE;
vptr->iest = FALSE;
}
return (vol - Vtarget);
}
/*****************************************************************************/
}

23
Cantera/src/equil/vcs_internal.h
View file

@ -102,29 +102,6 @@ namespace VCSnonideal {
double T_Time_vcs;
};
//! This is the rootfinder function call for the function vcs_TV()
/*!
* The function is of type VCS_FUNC_PTR
* It's the function call for the vcs_TV().
* Solves for the total volume of the system, by first calculating
* the equilibrium wrt T,P.
* Routine then returns
*
* \f[
* f(x) = V(T,P) - Vtarget
* \f]
*
* @param xval Currently value of the independent variable
* @param Vtarget Target value of the volume
* @param varID If 0, xval is temperature, If 1, xval is pressure.
* @param fptrPassthrough Pointer to VCS_SOLVE object
* @param err Return 0 for success. Anything else is an error code.
*
*/
double vcs_funcVtot(double xval, double Vtarget, int varID,
void *fptrPassthrough, int *err);
//! Returns the value of the gas constant in the units specified by parameter
/*!
* @param mu_units Specifies the units.

56
Cantera/src/equil/vcs_solve.cpp
View file

@ -387,18 +387,9 @@ namespace VCSnonideal {
* a 2x2 Newton's method, using loops over vcs_TP() to
* calculate the residual and Jacobian)
*/
switch (vprob->prob_type) {
case VCS_PROBTYPE_TP:
iconv = vcs_TP(ipr, ip1, maxit, vprob->T, vprob->Pres);
break;
case VCS_PROBTYPE_TV:
iconv = vcs_TV(ipr, ip1, maxit, vprob->T, vprob->Vol);
break;
default:
plogf("Unknown or unimplemented problem type: %d\n",
vprob->prob_type);
return VCS_PUB_BAD;
}
iconv = vcs_TP(ipr, ip1, maxit, vprob->T, vprob->Pres);
/*
* If requested to print anything out, go ahead and do so;
@ -994,9 +985,7 @@ namespace VCSnonideal {
return VCS_SUCCESS;
}
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
// Initialize the internal counters
/*
* Initialize the internal counters containing the subroutine call
@ -1023,6 +1012,43 @@ namespace VCSnonideal {
}
}
/**************************************************************************
*
* vcs_VolTotal
*
* This function calculates the partial molar volume
* for all species, kspec, in the thermo problem
* at the temperature TKelvin and pressure, Pres, pres is in atm.
* And, it calculates the total volume of the combined system.
*
* Input
* iphase
* TKelvin
* pres
* w[] => vector containing the current mole numbers.
*
* Output
* VolPM[] => For species in all phase, the entries are the
* partial molar volumes
* return value = Total volume of the phase in L**3 / MOL_UNITS
*
* (L and MOL_UNITS determined from global units value if__)
*/
double VCS_SOLVE::vcs_VolTotal(double tkelvin, double pres, double w[],
double volPM[])
{
double volTot = 0.0;
for (int iphase = 0; iphase < NPhase; iphase++) {
vcs_VolPhase *Vphase = VPhaseList[iphase];
Vphase->setState_TP(tkelvin, pres);
Vphase->setMolesFromVCS(w);
double volp = Vphase->VolPM_calc();
(void) Vphase->sendToVCSVolPM(volPM);
volTot += volp;
}
return volTot;
}
}

1
Cantera/src/equil/vcs_solve.h
View file

@ -166,7 +166,6 @@ public:
int vcs_evalSS_TP(int ipr, int ip1, double Temp, double pres);
void vcs_fePrep_TP(void);
int vcs_TV(int ipr, int ip1, int maxit, double T, double VolRequest);
double vcs_VolTotal(double, double, double [], double []);
int vcs_prep_oneTime(int printLvl);