doxygen update
This commit is contained in:
Harry Moffat
parent
bcdd65922a
commit
82563ed7fe
2 changed files with 297 additions and 108 deletions
|
|
@ -1,3 +1,8 @@
|
|||
/**
|
||||
* @file vcs_internal.h
|
||||
* Internal declarations for the VCSnonideal package
|
||||
*/
|
||||
|
||||
/*
|
||||
* $Id$
|
||||
*/
|
||||
|
|
@ -19,115 +24,226 @@
|
|||
|
||||
namespace VCSnonideal {
|
||||
|
||||
//! Points to the data in a std::vector<> object
|
||||
//! Points to the data in a std::vector<> object
|
||||
#define VCS_DATA_PTR(vvv) (&(vvv[0]))
|
||||
|
||||
//! define this Cantera function to replace printf
|
||||
/*!
|
||||
* We can replace this with printf easily
|
||||
*/
|
||||
//! define this Cantera function to replace printf
|
||||
/*!
|
||||
* We can replace this with printf easily
|
||||
*/
|
||||
#define plogf Cantera::writelogf
|
||||
|
||||
|
||||
/*****************************************************************************/
|
||||
/*****************************************************************************/
|
||||
/*****************************************************************************/
|
||||
/*****************************************************************************/
|
||||
/*****************************************************************************/
|
||||
/*****************************************************************************/
|
||||
|
||||
/************ ERROR HANDLING *****************/
|
||||
/************ ERROR HANDLING *****************/
|
||||
|
||||
struct VCS_ERR {
|
||||
int Flag;
|
||||
int Species1;
|
||||
int Species2;
|
||||
int PrintLevel;
|
||||
double Value1;
|
||||
double Value2;
|
||||
char Mess[120];
|
||||
};
|
||||
typedef struct VCS_ERR VCS_ERR_STRUCT;
|
||||
struct VCS_ERR {
|
||||
int Flag;
|
||||
int Species1;
|
||||
int Species2;
|
||||
int PrintLevel;
|
||||
double Value1;
|
||||
double Value2;
|
||||
char Mess[120];
|
||||
};
|
||||
typedef struct VCS_ERR VCS_ERR_STRUCT;
|
||||
|
||||
|
||||
extern int vcsUtil_err_check(VCS_ERR_STRUCT &vcsE, char *string1, int ival);
|
||||
extern void vcsUtil_err_reset(VCS_ERR_STRUCT &vcsE);
|
||||
extern int vcsUtil_err_check(VCS_ERR_STRUCT &vcsE, char *string1, int ival);
|
||||
extern void vcsUtil_err_reset(VCS_ERR_STRUCT &vcsE);
|
||||
|
||||
|
||||
/*********************************/
|
||||
/* Function Pointer Typedefs */
|
||||
/*********************************/
|
||||
/*********************************/
|
||||
/* Function Pointer Typedefs */
|
||||
/*********************************/
|
||||
|
||||
typedef double (*VCS_FUNC_PTR)(double, double, int, void *, int *);
|
||||
typedef double (*VCS_FUNC_PTR)(double, double, int, void *, int *);
|
||||
|
||||
/*
|
||||
* Forward references
|
||||
*/
|
||||
class VCS_SPECIES_THERMO;
|
||||
class VCS_PROB;
|
||||
/*
|
||||
* Forward references
|
||||
*/
|
||||
class VCS_SPECIES_THERMO;
|
||||
class VCS_PROB;
|
||||
|
||||
|
||||
/****************************************************************************/
|
||||
/****************************************************************************/
|
||||
/****************************************************************************/
|
||||
/****************************************************************************/
|
||||
/****************************************************************************/
|
||||
/****************************************************************************/
|
||||
|
||||
//! Amount of extra printing that is done while in debug mode.
|
||||
/*!
|
||||
* 0 -> none
|
||||
* 1 -> some
|
||||
* 2 -> alot (default)
|
||||
* 3 -> everything
|
||||
*/
|
||||
//! Amount of extra printing that is done while in debug mode.
|
||||
/*!
|
||||
* 0 -> none
|
||||
* 1 -> some
|
||||
* 2 -> alot (default)
|
||||
* 3 -> everything
|
||||
*/
|
||||
|
||||
class VCS_COUNTERS {
|
||||
public:
|
||||
int T_Its; /* Total number of iterations in the main loop
|
||||
of vcs_TP() to solve for thermo equilibrium */
|
||||
int Its; /* Current number of iterations in the main loop
|
||||
of vcs_TP() to solve for thermo equilibrium */
|
||||
int T_Basis_Opts; /* Total number of optimizations of the
|
||||
components basis set done */
|
||||
int Basis_Opts; /* Total number of optimizations of the
|
||||
components basis set done */
|
||||
int T_Calls_Inest; /* Current number of times the initial thermo
|
||||
equilibrium estimator has been called */
|
||||
int T_Calls_vcs_TP; /* Current number of calls to vcs_TP */
|
||||
double T_Time_vcs_TP; /* Total time spent in vcs_TP */
|
||||
double Time_vcs_TP; /* Current time spent in vcs_TP */
|
||||
double T_Time_basopt; /* Total Time spent in basopt () */
|
||||
double Time_basopt; /* Current Time spent in basopt () */
|
||||
double T_Time_inest; /* Time spent in initial estimator */
|
||||
double T_Time_vcs; /* Time spent in the vcs suite of programs */
|
||||
};
|
||||
class VCS_COUNTERS {
|
||||
public:
|
||||
int T_Its; /* Total number of iterations in the main loop
|
||||
of vcs_TP() to solve for thermo equilibrium */
|
||||
int Its; /* Current number of iterations in the main loop
|
||||
of vcs_TP() to solve for thermo equilibrium */
|
||||
int T_Basis_Opts; /* Total number of optimizations of the
|
||||
components basis set done */
|
||||
int Basis_Opts; /* Total number of optimizations of the
|
||||
components basis set done */
|
||||
int T_Calls_Inest; /* Current number of times the initial thermo
|
||||
equilibrium estimator has been called */
|
||||
int T_Calls_vcs_TP; /* Current number of calls to vcs_TP */
|
||||
double T_Time_vcs_TP; /* Total time spent in vcs_TP */
|
||||
double Time_vcs_TP; /* Current time spent in vcs_TP */
|
||||
double T_Time_basopt; /* Total Time spent in basopt () */
|
||||
double Time_basopt; /* Current Time spent in basopt () */
|
||||
double T_Time_inest; /* Time spent in initial estimator */
|
||||
double T_Time_vcs; /* Time spent in the vcs suite of programs */
|
||||
};
|
||||
|
||||
/*****************************************************************************/
|
||||
/**************** Prototypes *************************************************/
|
||||
/*****************************************************************************/
|
||||
/*****************************************************************************/
|
||||
/**************** Prototypes *************************************************/
|
||||
/*****************************************************************************/
|
||||
|
||||
/* Externals for vcs_funcVtot.c */
|
||||
/* Externals for vcs_funcVtot.c */
|
||||
|
||||
extern double vcs_funcVtot(double, double, int, void *, int *);
|
||||
extern double vcs_funcVtot(double, double, int, void *, int *);
|
||||
|
||||
/* Externals defined in vcs_nondim.c */
|
||||
/* Externals defined in vcs_nondim.c */
|
||||
|
||||
extern double vcsUtil_gasConstant(int);
|
||||
extern double vcsUtil_gasConstant(int);
|
||||
|
||||
/* Externals in vcs_solve_TP.c */
|
||||
/* Externals in vcs_solve_TP.c */
|
||||
|
||||
extern int vcsUtil_mlequ(double *, int, int, double *, int);
|
||||
extern void vcsUtil_dsw(double *, int ,int);
|
||||
extern void vcsUtil_isw(int [], int, int);
|
||||
extern void vcsUtil_ssw(char **, int, int);
|
||||
extern void vcsUtil_stsw(std::vector<std::string> & vecStrings, int, int);
|
||||
extern int vcsUtil_mlequ(double *, int, int, double *, int);
|
||||
extern void vcsUtil_dsw(double *, int ,int);
|
||||
extern void vcsUtil_isw(int [], int, int);
|
||||
extern void vcsUtil_ssw(char **, int, int);
|
||||
extern void vcsUtil_stsw(std::vector<std::string> & vecStrings, int, int);
|
||||
|
||||
/* Externals for vcs_root1d.c */
|
||||
/* Externals for vcs_root1d.c */
|
||||
|
||||
extern int vcsUtil_root1d(double, double, int, VCS_FUNC_PTR , void *,
|
||||
double , int, double *, int printLvl = 0);
|
||||
//! One dimensional root finder
|
||||
/*!
|
||||
*
|
||||
* This root finder will find the root of a one dimensional
|
||||
* equation
|
||||
*
|
||||
* \f[
|
||||
* f(x) = 0
|
||||
* \f]
|
||||
* where x is a bounded quantity: \f$ x_{min} < x < x_max \f$
|
||||
*
|
||||
* The functional to be minimized must have the following call
|
||||
* structure:
|
||||
*
|
||||
* @verbatim
|
||||
typedef double (*VCS_FUNC_PTR)(double xval, double Vtarget,
|
||||
int varID, void *fptrPassthrough,
|
||||
int *err); @endverbatim
|
||||
*
|
||||
* xval is the current value of the x variable. Vtarget is the
|
||||
* requested value of f(x), usually 0. varID is an integer
|
||||
* that is passed through. fptrPassthrough is a void pointer
|
||||
* that is passed through. err is a return error indicator.
|
||||
* err = 0 is the norm. anything else is considered a fatal
|
||||
* error.
|
||||
* The return value of the function is the current value of
|
||||
* f(xval).
|
||||
*
|
||||
* @param xmin Minimum permissible value of the x variable
|
||||
* @param xmax Maximum permissible value of the x paramerer
|
||||
* @param itmax Maximum number of iterations
|
||||
* @param func function pointer, pointing to the function to be
|
||||
* minimized
|
||||
* @param fptrPassthrough Pointer to void that gets passed through
|
||||
* the rootfinder, unchanged, to the func.
|
||||
* @param FuncTargVal Target value of the function. This is usually set
|
||||
* to zero.
|
||||
* @param varID Variable ID. This is usually set to zero.
|
||||
* @param xbest Pointer to the initial value of x on input. On output
|
||||
* This contains the root value.
|
||||
* @param printLvl Print level of the routine.
|
||||
*
|
||||
*
|
||||
* Following is a nontrial example for vcs_root1d() in which the position of a
|
||||
* cylinder floating on the water is calculated.
|
||||
*
|
||||
* @verbatim
|
||||
#include "math.h"
|
||||
#include "stdlib.h"
|
||||
|
||||
#include "Cantera.h"
|
||||
#include "kernel/vcs_internal.h"
|
||||
using namespace Cantera;
|
||||
using namespace VCSnonideal;
|
||||
|
||||
/* Externals defined in vcs_timer_generic.c */
|
||||
const double g_cgs = 980.;
|
||||
const double mass_cyl = 0.066;
|
||||
const double diam_cyl = 0.048;
|
||||
const double rad_cyl = diam_cyl / 2.0;
|
||||
const double len_cyl = 5.46;
|
||||
const double vol_cyl = Pi * diam_cyl * diam_cyl / 4 * len_cyl;
|
||||
const double rho_cyl = mass_cyl / vol_cyl;
|
||||
const double rho_gas = 0.0;
|
||||
const double rho_liq = 1.0;
|
||||
const double sigma = 72.88;
|
||||
// Contact angle in radians
|
||||
const double alpha1 = 40.0 / 180. * Pi;
|
||||
|
||||
double func_vert(double theta1, double h_2, double rho_c) {
|
||||
double f_grav = - Pi * rad_cyl * rad_cyl * rho_c * g_cgs;
|
||||
double tmp = rad_cyl * rad_cyl * g_cgs;
|
||||
double tmp1 = theta1 + sin(theta1) * cos(theta1) - 2.0 * h_2 / rad_cyl * sin(theta1);
|
||||
double f_buoy = tmp * (Pi * rho_gas + (rho_liq - rho_gas) * tmp1);
|
||||
double f_sten = 2 * sigma * sin(theta1 + alpha1 - Pi);
|
||||
double f_net = f_grav + f_buoy + f_sten;
|
||||
return f_net;
|
||||
}
|
||||
double calc_h2_farfield(double theta1) {
|
||||
double rhs = sigma * (1.0 + cos(alpha1 + theta1));
|
||||
rhs *= 2.0;
|
||||
rhs = rhs / (rho_liq - rho_gas) / g_cgs;
|
||||
double sign = -1.0;
|
||||
if (alpha1 + theta1 < Pi) sign = 1.0;
|
||||
double res = sign * sqrt(rhs);
|
||||
double h2 = res + rad_cyl * cos(theta1);
|
||||
return h2;
|
||||
}
|
||||
double funcZero(double xval, double Vtarget, int varID, void *fptrPassthrough, int *err) {
|
||||
double theta = xval;
|
||||
double h2 = calc_h2_farfield(theta);
|
||||
double fv = func_vert(theta, h2, rho_cyl);
|
||||
return fv;
|
||||
}
|
||||
int main () {
|
||||
double thetamax = Pi;
|
||||
double thetamin = 0.0;
|
||||
int maxit = 1000;
|
||||
int iconv;
|
||||
double thetaR = Pi/2.0;
|
||||
int printLvl = 4;
|
||||
|
||||
iconv = VCSnonideal::vcsUtil_root1d(thetamin, thetamax, maxit, funcZero,
|
||||
(void *) 0, 0.0, 0, &thetaR, printLvl);
|
||||
printf("theta = %g\n", thetaR);
|
||||
double h2Final = calc_h2_farfield(thetaR);
|
||||
printf("h2Final = %g\n", h2Final);
|
||||
return 0;
|
||||
} @endverbatim
|
||||
*
|
||||
*/
|
||||
int vcsUtil_root1d(double xmin, double xmax, int itmax, VCS_FUNC_PTR func,
|
||||
void *fptrPassthrough,
|
||||
double FuncTargVal, int varID, double *xbest, int printLvl = 0);
|
||||
|
||||
extern double vcs_second(void);
|
||||
/* Externals defined in vcs_timer_generic.c */
|
||||
|
||||
extern double vcs_second(void);
|
||||
|
||||
|
||||
/* Externals defined in vcs_util.c */
|
||||
/* Externals defined in vcs_util.c */
|
||||
|
||||
#define USE_MEMSET
|
||||
#ifdef USE_MEMSET
|
||||
|
|
@ -147,35 +263,35 @@ extern double vcs_second(void);
|
|||
# define vcs_vizero(vector, length) (void) memset(VCS_DATA_PTR(vector), 0, \
|
||||
(length) * sizeof(int))
|
||||
|
||||
inline void vcs_vdcopy(std::vector<double> & vec_to,
|
||||
const std::vector<double> & vec_from, int length) {
|
||||
(void) memcpy((void *)&(vec_to[0]), (const void *) &(vec_from[0]),
|
||||
(length) * sizeof(double));
|
||||
}
|
||||
inline void vcs_vicopy(std::vector<int> & vec_to,
|
||||
const std::vector<int> & vec_from, int length) {
|
||||
(void) memcpy((void *)&(vec_to[0]), (const void *) &(vec_from[0]),
|
||||
(length) * sizeof(int));
|
||||
}
|
||||
inline void vcs_vdcopy(std::vector<double> & vec_to,
|
||||
const std::vector<double> & vec_from, int length) {
|
||||
(void) memcpy((void *)&(vec_to[0]), (const void *) &(vec_from[0]),
|
||||
(length) * sizeof(double));
|
||||
}
|
||||
inline void vcs_vicopy(std::vector<int> & vec_to,
|
||||
const std::vector<int> & vec_from, int length) {
|
||||
(void) memcpy((void *)&(vec_to[0]), (const void *) &(vec_from[0]),
|
||||
(length) * sizeof(int));
|
||||
}
|
||||
#else
|
||||
extern void vcs_dzero(double *, int);
|
||||
extern void vcs_izero(int *, int);
|
||||
extern void vcs_dcopy(double *, double *, int);
|
||||
extern void vcs_icopy(int *, int *, int);
|
||||
extern void vcs_vdzero(std::vector<double> &vvv, int len = -1);
|
||||
extern void vcs_vizero(std::vector<double> &vvv, int len = -1);
|
||||
void vcs_vdcopy(std::vector<double> &vec_to,
|
||||
const std::vector<double> vec_from, int len = -1);
|
||||
void vcs_vicopy(std::vector<int> &vec_to,
|
||||
const std::vector<int> vec_from, int len = -1);
|
||||
extern void vcs_dzero(double *, int);
|
||||
extern void vcs_izero(int *, int);
|
||||
extern void vcs_dcopy(double *, double *, int);
|
||||
extern void vcs_icopy(int *, int *, int);
|
||||
extern void vcs_vdzero(std::vector<double> &vvv, int len = -1);
|
||||
extern void vcs_vizero(std::vector<double> &vvv, int len = -1);
|
||||
void vcs_vdcopy(std::vector<double> &vec_to,
|
||||
const std::vector<double> vec_from, int len = -1);
|
||||
void vcs_vicopy(std::vector<int> &vec_to,
|
||||
const std::vector<int> vec_from, int len = -1);
|
||||
#endif
|
||||
extern int vcs_amax(double *, int, int);
|
||||
extern int vcs_max_int(int *, int);
|
||||
extern void vcs_print_line(const char *, int);
|
||||
extern void vcs_print_stringTrunc(const char *, int, int);
|
||||
extern bool vcs_doubleEqual(double, double);
|
||||
extern int vcs_amax(double *, int, int);
|
||||
extern int vcs_max_int(int *, int);
|
||||
extern void vcs_print_line(const char *, int);
|
||||
extern void vcs_print_stringTrunc(const char *, int, int);
|
||||
extern bool vcs_doubleEqual(double, double);
|
||||
|
||||
/****************************************************************************/
|
||||
/****************************************************************************/
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -39,12 +39,85 @@ static void print_funcEval(FILE *fp, double xval, double fval, int its)
|
|||
/*****************************************************************************/
|
||||
/*****************************************************************************/
|
||||
/*****************************************************************************/
|
||||
/**************************************************************************
|
||||
|
||||
// One Dimensional Root Finder
|
||||
/*
|
||||
*
|
||||
* vcs_root1d:
|
||||
*
|
||||
* Driver for solving a 1D function.
|
||||
***************************************************************************/
|
||||
*
|
||||
*
|
||||
* Following is a nontrial example for vcs_root1d() where the buoyancy of a
|
||||
* cylinder floating on water is calculated.
|
||||
*
|
||||
* @verbatim
|
||||
* #include "math.h"
|
||||
* #include "stdlib.h"
|
||||
*
|
||||
* #include "Cantera.h"
|
||||
* #include "kernel/vcs_internal.h"
|
||||
*
|
||||
* const double g_cgs = 980.;
|
||||
* const double mass_cyl = 0.066;
|
||||
* const double diam_cyl = 0.048;
|
||||
* const double rad_cyl = diam_cyl / 2.0;
|
||||
* const double len_cyl = 5.46;
|
||||
* const double vol_cyl = Pi * diam_cyl * diam_cyl / 4 * len_cyl;
|
||||
* const double rho_cyl = mass_cyl / vol_cyl;
|
||||
* const double rho_gas = 0.0;
|
||||
* const double rho_liq = 1.0;
|
||||
* const double sigma = 72.88;
|
||||
* // Contact angle in radians
|
||||
* const double alpha1 = 40.0 / 180. * Pi;
|
||||
*
|
||||
* using namespace Cantera;
|
||||
* using namespace VCSnonideal;
|
||||
*
|
||||
* double func_vert(double theta1, double h_2, double rho_c) {
|
||||
* double f_grav = - Pi * rad_cyl * rad_cyl * rho_c * g_cgs;
|
||||
* double tmp = rad_cyl * rad_cyl * g_cgs;
|
||||
* double tmp1 = theta1 + sin(theta1) * cos(theta1) - 2.0 * h_2 / rad_cyl * sin(theta1);
|
||||
* double f_buoy = tmp * (Pi * rho_gas + (rho_liq - rho_gas) * tmp1);
|
||||
* double f_sten = 2 * sigma * sin(theta1 + alpha1 - Pi);
|
||||
* double f_net = f_grav + f_buoy + f_sten;
|
||||
* return f_net;
|
||||
* }
|
||||
* double calc_h2_farfield(double theta1) {
|
||||
* double rhs = sigma * (1.0 + cos(alpha1 + theta1));
|
||||
* rhs *= 2.0;
|
||||
* rhs = rhs / (rho_liq - rho_gas) / g_cgs;
|
||||
* double sign = -1.0;
|
||||
* if (alpha1 + theta1 < Pi) sign = 1.0;
|
||||
* double res = sign * sqrt(rhs);
|
||||
* double h2 = res + rad_cyl * cos(theta1);
|
||||
* return h2;
|
||||
* }
|
||||
* double funcZero(double xval, double Vtarget, int varID, void *fptrPassthrough, int *err) {
|
||||
* double theta = xval;
|
||||
* double h2 = calc_h2_farfield(theta);
|
||||
* double fv = func_vert(theta, h2, rho_cyl);
|
||||
* return fv;
|
||||
* }
|
||||
*
|
||||
* int main () {
|
||||
*
|
||||
* double thetamax = Pi;
|
||||
* double thetamin = 0.0;
|
||||
* int maxit = 1000;
|
||||
* int iconv;
|
||||
* double thetaR = Pi/2.0;
|
||||
* int printLvl = 4;
|
||||
*
|
||||
* iconv = VCSnonideal::vcsUtil_root1d(thetamin, thetamax, maxit, funcZero,
|
||||
* (void *) 0, 0.0, 0, &thetaR, printLvl);
|
||||
* printf("theta = %g\n", thetaR);
|
||||
* double h2Final = calc_h2_farfield(thetaR);
|
||||
* printf("h2Final = %g\n", h2Final);
|
||||
* return 0;
|
||||
* }
|
||||
* @endverbatim
|
||||
*
|
||||
*/
|
||||
int vcsUtil_root1d(double xmin, double xmax, int itmax,
|
||||
VCS_FUNC_PTR func, void *fptrPassthrough,
|
||||
double FuncTargVal, int varID,
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue