/*
 * list2table.c
 *
 * Postprocess EQ3/6 output files (from a scan with EQ3NR or a single EQ6
 * calculation) to get a table of the concentration of all species as
 * a function of pH, Eh, T, or any varied component concentration.
 *
 * Author: Dr.Vinzenz Brendler, FZ Rossendorf
 *
 * Last Modification: 21/12/2005
 */

#include <stdio.h>
#include <string.h>

/* Matrix dimensions (rows and columns) */

#define MAX_SPECIES		100		/* Aqueous species & solids */
#define MAX_POINTS		1000		/* Number of modeling steps */

#define MAX_COLS		(MAX_SPECIES + 1)
#define MAX_ROWS		(MAX_POINTS + 1)

#define FALSE			0
#define TRUE			1

#define STEP			"#"		/* Marker to indicate a new step */
#define NAME_LEN		75

main(argc, argv)
	int   argc;
	char *argv[];
{
	typedef short int FLAG;

	extern FILE *openfile();

	/* Declaration and initialization of variables */

	float numerical;
	float table[MAX_ROWS][MAX_COLS];
	char  species[MAX_COLS][NAME_LEN];
	char  line[BUFSIZ];
	char  infile[NAME_LEN];
	char  string[NAME_LEN];
	FLAG  iaflag = 1;
	FLAG  s_flag;
	int   cols, rows, last_col, last_row;
	FILE  *fp;

	last_col = 0;
	rows = -1;

	/* Check for command line parameters and open file */

	if(--argc)
		strcpy(infile, *++argv);
	if((fp = openfile("EQ3/6 scan list", infile, "r", iaflag)) == NULL)
		return(-1);

	/* Read in line until EOF and split into 2 fields (string & numerical) */

	while(fgets(line, BUFSIZ, fp) != NULL)  {
		sscanf(line, "%s %f", string, &numerical);

		/* Check if entry starts a new modeling step */

		if( ! strncmp(string, STEP, 1)) {
			strcpy(species[0], string);
			if(rows >= MAX_ROWS - 1)  {
				fprintf(stderr, "Too many points - stop\n");
				break;
			}
			rows++;
			table[rows][0] = numerical;
			for(cols = 1; cols < MAX_COLS; cols++)
				table[rows][cols] = 0;
			continue;
		}

		/* Scan for species name and fill appropriate table entry */

		s_flag = FALSE;
		for(cols = 0; cols <= last_col; cols++)  {
			if( ! strcmp(string, species[cols]))
				table[rows][cols] = numerical, s_flag = TRUE;
		}

		/* Add new species to list */

		if(s_flag == FALSE)  {
			if(last_col == MAX_COLS - 1) {
				fprintf(stderr, "Too many species - %s not stored\n", string);
			} else  {
				last_col++;
				strcpy(species[last_col], string);
				table[rows][last_col] = numerical;
			}
		}

	}  /* End of line while-loop */

	/* Output of table */

	last_row = rows;
	for(cols = 0; cols <= last_col; cols++)
		printf("%s ", species[cols]);
	putchar('\n');
	for(rows = 0; rows <= last_row; rows++)  {
		for(cols = 0; cols <= last_col; cols++)
			printf("%g ", table[rows][cols]);
		putchar('\n');
	}

	return(0);

}  /* End of program */