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/*
* elements.c
*
* Elemental Data
*
* (c) 2006-2007 Thomas White <taw27@cam.ac.uk>
*
* synth2D - Two-Dimensional Crystallographic Fourier Synthesis
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include <string.h>
#include <stdio.h>
#include "elements.h"
Element elements[255];
static unsigned int elements_initialised = 0;
void elements_initialise() {
int i, whoops;
FILE *fh;
if ( elements_initialised ) return;
i = 0; whoops = 0;
fh = fopen(DATADIR"/synth2d/elements", "r");
do {
char line[512];
char buf[512];
float a1, b1, a2, b2, a3, b3, a4, b4, c;
fgets(line, 511, fh);
if ( ferror(fh) || feof(fh) ) {
whoops = 1;
break;
}
if ( strlen(line) > 1 ) {
if ( line[strlen(line)-1] == '\n' ) {
line[strlen(line)-1] = '\0';
}
sscanf(line, "%s\t%i\t%9f\t%9f\t%9f\t%9f\t%9f\t%9f\t%9f\t%9f\t%9f", buf, &elements[i].z, &a1, &b1, &a2, &b2, &a3, &b3, &a4, &b4, &c);
elements[i].element_name = strdup(buf);
elements[i].sfac_a1 = a1; elements[i].sfac_b1 = b1;
elements[i].sfac_a2 = a2; elements[i].sfac_b2 = b2;
elements[i].sfac_a3 = a3; elements[i].sfac_b3 = b3;
elements[i].sfac_a4 = a4; elements[i].sfac_b4 = b4;
elements[i].sfac_c = c;
i++;
} else {
line[0] = '\0';
}
} while ( !whoops && !feof(fh) );
elements[i].element_name = "EOF";
elements_initialised = 1;
}
unsigned int elements_lookup(const char *name) {
size_t i;
i = 0;
while ( strcmp(elements[i].element_name, "EOF") != 0 ) {
if ( strcmp(elements[i].element_name, name) == 0 ) return i;
i++;
}
fprintf(stderr, "Failed to look up element\n");
return i;
}
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