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/*
* data.c
*
* Handle the input data
*
* (c) 2006-2008 Thomas White <taw27@cam.ac.uk>
*
* Synth2d - two-dimensional Fourier synthesis
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <fftw3.h>
#include <string.h>
#include "main.h"
#include "data.h"
#include "reflist.h"
#include "displaywindow.h"
signed int data_width_hidden = 512;
signed int data_height_hidden = 512;
float data_a_hidden = 1;
float data_b_hidden = 1;
float data_c_hidden = 1;
double data_gamma_hidden = M_PI_2;
ReflectionList *data_reflections = NULL;
int data_image_scale = 500;
unsigned int data_width() { return data_width_hidden; }
unsigned int data_height() { return data_height_hidden; }
double data_a() { return data_a_hidden; }
double data_b() { return data_b_hidden; }
double data_c() { return data_c_hidden; }
double data_gamma() { return data_gamma_hidden; }
unsigned int data_get_image_scale() { return data_image_scale; }
static void data_calculatesize() {
data_width_hidden = data_a_hidden*data_image_scale;
data_height_hidden = data_b_hidden*data_image_scale;
}
void data_dividecell(unsigned int na, unsigned int nb, unsigned int nc) {
data_a_hidden /= na;
data_b_hidden /= nb;
data_c_hidden /= nc;
data_calculatesize();
}
int data_read(const char *filename) {
FILE *fh;
char *line;
char *rval;
unsigned int whoops = 0;
float gamma_angle = 90;
signed int laue = 0;
if ( data_reflections ) {
free(data_reflections);
}
data_reflections = reflist_new();
fh = fopen(filename, "r");
if ( !fh ) {
fprintf(stderr, "DA: Couldn't open file %s\n", filename);
return 1;
}
line = malloc(1024);
rval = "hello";
while ( rval ) {
signed int h, k, l;
float am, intensity;
float ph = 0;
int res;
rval = fgets(line, 1023, fh);
if ( ferror(fh) && !feof(fh) ) {
whoops = 1;
break;
}
if ( strlen(line) > 1 ) {
if ( line[strlen(line)-1] == '\n' ) {
line[strlen(line)-1] = '\0'; /* Cut off trailing newline. */
}
} else {
line[0] = '\0';
}
res = sscanf(line, "%3i %3i %3i %f %f", &h, &k, &l, &intensity, &ph);
if ( intensity > 0.0) am = sqrt(intensity);
if ( (res < 4) && gamma_angle ) {
sscanf(line, "angle %f", &gamma_angle);
sscanf(line, "a %f", &data_a_hidden);
sscanf(line, "b %f", &data_b_hidden);
sscanf(line, "c %f", &data_c_hidden);
sscanf(line, "scale %i", &data_image_scale);
} else {
if ( res == 5 ) {
if ( (h==0) && (k==0) && (l==0) ) {
printf("DA: Data contains a zero-order beam value.\n");
} else if ( (h==0) && (k==0) ) {
printf("DA: Data may contain a zero-order beam value.\n");
}
if ( (l != laue) && (laue != 999999) ) {
//printf("DA: WARNING: Data is from more than one Laue zone\n");
} else {
laue = l;
reflist_addref_am_ph(data_reflections, h, k, l, am, ph);
}
} else {
if ( (h==0) && (k==0) && (l==0) ) {
printf("DA: Data contains a zero-order beam value.\n");
} else if ( (h==0) && (k==0) ) {
printf("DA: Data may contain a zero-order beam value.\n");
}
if ( (l != laue) && (laue != 999999) ) {
//printf("DA: WARNING: Data is from more than one Laue zone\n");
} else {
laue = l;
reflist_addref_am(data_reflections, h, k, l, am);
}
}
}
line[0] = '\0'; /* Prevent this line from being parsed twice. */
}
fclose(fh);
free(line);
if ( whoops ) {
fprintf(stderr, "Couldn't read file %s\n", filename);
return 1;
}
data_calculatesize();
printf("a=%f, b=%f, width=%i, height=%i, gamma=%f\n", data_a_hidden, data_b_hidden, data_width_hidden, data_height_hidden, gamma_angle);
data_gamma_hidden = (gamma_angle/180)*M_PI;
return 0;
}
ReflectionList *data_getreflections() {
return data_reflections;
}
void data_free() {
reflist_free(data_reflections);
}
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