gepout.c

GESPI 2.0动态系统模拟工具

#include "copyleft.h"

/*
    GEPASI - a simulator of metabolic pathways and other dynamical systems
    Copyright (C) 1989, 1992  Pedro Mendes
*/

/*************************************/
/*                                   */
/*           output module           */
/*                                   */
/*     (dynamic data is output by    */
/*      the dynamic() function)      */
/*                                   */
/*        Zortech C/C++ 3.0 r4       */
/*          MICROSOFT C 6.00         */
/*          Visual C/C++ 1.0         */
/*           QuickC/WIN 1.0          */
/*             ULTRIX cc             */
/*              GNU gcc              */
/*                                   */
/*   (include here compilers that    */
/*   compiled GEPASI successfully)   */
/*                                   */
/*************************************/


#include <stdio.h>
/*#include <conio.h>*/
#include <string.h>
#include <math.h>
#include <time.h>
#include "globals.h"
#include "globvar.h"
#include "datab.h"
#include "newton.h"
#include "metconan.h"
#include "lsoda.h"
#include "pmu.h"
#include "heapchk.h"

void report_header( FILE *ch );
void out_rstoi( FILE *o );
void out_rinv( FILE *o );

/* print an error message			 */
void out_error( int n )
{
 printf( "\n%s\n", errormsg[n] );
}

int dat_fileovr( void )
{
 FILE *ch1;

 /*unlink*/
 ch1 = fopen( options.datname, "wt" );             /* open output for .dat   */
 if ( ch1 == NULL )                                /* fopen failed ?         */
 {
  if( options.debug )
   printf("\n  * dat_out() - fatal error: couldn't open file %s\n", options.datname );
  return -1;
 }
 fclose( ch1 );
 return 0;
}

int dat_nl( void )
{
 FILE *ch1;

 ch1 = fopen( options.datname, "at" );             /* open output for .dat   */
 if ( ch1 == NULL )                                /* fopen failed ?         */
 {
  if( options.debug )
   printf("\n  * dat_out() - fatal error: couldn't open file %s\n", options.datname );
  return -1;
 }

 fprintf(ch1,"\n");

 fclose( ch1 );
 return 0;
}

int dat_titles( void )
{
 FILE *ch1;
 char *ptr;
 char delim;
 int i;

 switch( options.datsep )
 {
  case 0: delim = ' '; break;
  case 1: delim = ','; break;
  case 2: delim = '\t'; break;
  default: delim = ' ';
 }
 ch1 = fopen( options.datname, "at" );             /* open output for .dat   */
 if ( ch1 == NULL )                                /* fopen failed ?         */
 {
  if( options.debug )
   printf("\n  * dat_out() - fatal error: couldn't open file %s\n", options.datname );
  return -1;
 }
 ptr = outtit;
 for(i=0;i<totsel;i++)
 {
  if( i ) fprintf(ch1,"%c", delim );
  if( options.quotes ) fprintf(ch1,"\"" );
  fprintf(ch1,"%.*s%*s", options.datwidth, ptr, options.datwidth-strlen(ptr), "" );
  if( options.quotes ) fprintf(ch1,"\"" );
  do{ }while( *ptr++ );
 }
 fprintf(ch1,"\n");

 fclose( ch1 );
 return 0;
}

int dat_values( void )
{
 FILE *ch1;
 int i;
 char delim;

 switch( options.datsep )
 {
  case 0: delim = ' '; break;
  case 1: delim = ','; break;
  case 2: delim = '\t'; break;
  default: delim = ' ';
 }
 ch1 = fopen( options.datname, "at" );             /* open output for .dat   */
 if ( ch1 == NULL )                                /* fopen failed ?         */
 {
  if( options.debug )
   printf("\n  * dat_out() - fatal error: couldn't open file %s\n", options.datname );
  return -1;
 }

 for(i=0;i<totsel;i++)
 {                                                 /* output values			 */
  if( i ) fprintf(ch1,"%c", delim );
  fprintf(ch1,"% -*.*le", options.datwidth, options.datwidth-8, *(poutelem[i]));
 }
 fprintf(ch1,"\n");

 fclose( ch1 );
 return 0;
}

int dat_error( void )
{
 FILE *ch1;
/* char delim;

 switch( options.datsep )
 {
  case 0: delim = ' '; break;
  case 1: delim = ','; break;
  case 2: delim = '\t'; break;
  default: delim = ' ';
 }*/
 ch1 = fopen( options.datname, "at" );             /* open output for .dat   */
 if ( ch1 == NULL )                                /* fopen failed ?         */
 {
  if( options.debug )
   printf("\n  * dat_error() - fatal error: couldn't open file %s\n", options.datname );
  return -1;
 }

/* for(i=0;i<totsel;i++)
 {                      */                          /* output values				*/
/*  if( i ) fprintf(ch1,"%c", delim );*/
  /*fprintf(ch1,"% -*.*le", options.datwidth, options.datwidth-8, (double) 0 );*/
/*  for(j=0;j<options.datwidth;j++) fprintf(ch1," ");
 }*/
 fprintf(ch1,"\n");

 fclose( ch1 );
 return 0;
}

void report_init( int p )
{
 FILE *ch1;
 char mode[4];
 int i,j,k;
 char *ptr, auxstr[10];

 if( options.append ) strcpy( mode, "at" );
 else strcpy( mode, "wt" );
 strcpy( repfile, filename[p] );
 fixext( repfile, '.', ".txt" );
 ch1 = fopen( repfile, mode );
 if( options.append ) fprintf( ch1, "\n" );			/* separate from previous	*/
 report_header( ch1 );

 fprintf( ch1, "\n%s\n", topname );                 /* pathway title			*/
                                                    /* output struct filen 		*/
 if ( options.structan )
 {
  fprintf(ch1,"\nREDUCED STOICHEIOMETRY MATRIX\n");
  out_rstoi( ch1 );
  fprintf(ch1,"\nINVERSE OF THE REDUCTION MATRIX\n");
  out_rinv( ch1 );
 }
                                                    /* info about moieties */
 if ( depmet > 0 )
 {
  fprintf(ch1,"\nCONSERVATION RELATIONSHIPS\n");
  for( i=indmet; i<nmetab; i++ )
  {
   for(j=0, k=0;j<totmet;j++)
    if ( intmet[j] )
     if (ld[i][j] != (float) 0)
     {
      sprintf(auxstr, "%s ", k ? "+" : " " );
      if (ld[i][j] > (float) 1)
       sprintf(auxstr, "%s %3.1f*", k ? "+" : " ", ld[i][j] );
      else if (ld[i][j] < (float) -1)
            sprintf(auxstr, "- %3.1f*", fabs(ld[i][j]));
           else if (ld[i][j] == (float) -1)
                 sprintf(auxstr, "- ");
      fprintf(ch1,"%s[%s] ", auxstr, metname[j] );
      k++;
     }
   fprintf(ch1,"= %.4lg %s\n", moiety[i], options.concu);
  }
 }
 else
  fprintf(ch1,"\nNO CONSERVATION RELATIONSHIPS\n");

 fprintf(ch1,"\nKINETIC PARAMETERS\n");             /* output kinetic p.		*/
 for( i=0; i<nsteps; i++ )
 {
  fprintf(ch1,"%s (%s)\n",stepname[i], ktype[kinetype[i]].descr);
  ptr = ktype[kinetype[i]].constnam;
  for(j=0;j<(int)ktype[kinetype[i]].nconst; j++)
  {
   fprintf(ch1," %s = % .4le\n", ptr, params[i][j] );
   do{ } while( *(ptr++) );
  }
 }

 fclose(ch1);
}

void report_dyn( void )
{
 FILE *ch1;
 int i;

 ch1 = fopen( repfile, "at" );

 /* output concentrations	*/
 fprintf( ch1, "\nRESULTS OF INTEGRATION (after %.2le %s)\n", endtime, options.timeu );
 for( i=0; i<totmet; i++ )
  fprintf(ch1,"[%s] initial = % .6le %s, final = % .6le %s%s\n",
              metname[i], x0[i], options.concu, x[i],
              options.concu, x[i] >= 0 ? "" : " BOGUS!");

 /* output fluxes			*/
 for( i=0; i<nsteps; i++ )
  fprintf( ch1, "J(%s) = % .6le %s/%s\n", stepname[i], flux[i], options.concu, options.timeu );

 fclose(ch1);
}

void report_ss( int diverge, int ccfs )
{
 FILE *ch1;
 int i,j,k;
 double moi;
 char auxstr[10];

 ch1 = fopen( repfile, "at" );

 if( diverge == N_OK )
 {
  /* check if steady state is an equilibrium */
  if ( equilibrium() )
   fprintf(ch1,"\nEQUILIBRIUM SOLUTION\n");
  else
   fprintf(ch1,"\nSTEADY STATE SOLUTION\n");

  /* concentrations	*/
  for( i=0; i<totmet; i++ )
  {
   fprintf(ch1,"[%s] = % .6le %s, tt = % .6le %s, rate = % .3le %s/%s",
               metname[i], xss[i], options.concu, tt[i], options.timeu,
               rate[i], options.concu, options.timeu);
   if( xss[i] < 0 ) fprintf(ch1," BOGUS!");
   fprintf(ch1,"\n");
  }