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/*
* correspondence.c
*
* Plot of calculated against measured structure factors
*
* (c) 2006 Thomas White <taw27@cam.ac.uk>
* Synth2d - two-dimensional Fourier synthesis
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include <stdio.h>
#include <math.h>
#include <string.h>
#include "data.h"
#include "main.h"
#include "statistics.h"
#include "displaywindow.h"
#include "model.h"
static void correspondence_gpwrite(FILE *gnuplot, const char *string) {
fwrite(string, strlen(string), 1, gnuplot);
}
void correspondence_show() {
FILE *fh;
unsigned int i;
FILE *gnuplot;
ReflectionList *reflections;
ReflectionList *model_reflections;
double scale;
reflections = main_reflist();
model_reflections = model_calculate_f(reflections, NULL, 69);
scale = stat_scale(reflections, model_reflections);
fh = fopen("synth2d-correspondence.dat", "w");
for ( i=1; i<reflections->n_reflections; i++ ) {
fprintf(fh, "%f %f\n", scale*model_reflections->refs[i].amplitude, reflections->refs[i].amplitude);
}
fclose(fh);
gnuplot = popen("gnuplot -persist -", "w");
if ( !gnuplot ) {
error_report("Couldn't invoke gnuplot. Please check your PATH.");
return;
}
correspondence_gpwrite(gnuplot, "set autoscale\n");
correspondence_gpwrite(gnuplot, "unset log\n");
correspondence_gpwrite(gnuplot, "unset label\n");
correspondence_gpwrite(gnuplot, "set xtic auto\n");
correspondence_gpwrite(gnuplot, "set ytic auto\n");
correspondence_gpwrite(gnuplot, "set grid\n");
correspondence_gpwrite(gnuplot, "set ylabel '|Fobs|' font \"Helvetica,10\"\n");
correspondence_gpwrite(gnuplot, "set xlabel '|Fcalc|' font \"Helvetica,10\"\n");
correspondence_gpwrite(gnuplot, "set title 'Correspondence Plot' font \"Helvetica,10\"\n");
correspondence_gpwrite(gnuplot, "plot [0:] [0:] 'synth2d-correspondence.dat'\n");
correspondence_gpwrite(gnuplot, "replot\n");
if ( pclose(gnuplot) == -1 ) {
error_report("gnuplot returned an error code.");
return;
}
}
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