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-rw-r--r--src/luzzatti.c91
1 files changed, 91 insertions, 0 deletions
diff --git a/src/luzzatti.c b/src/luzzatti.c
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+/*
+ * luzzatti.c
+ *
+ * Plot of R-factor against resolution
+ *
+ * (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 <stdio.h>
+#include <math.h>
+#include <string.h>
+
+#include "data.h"
+#include "main.h"
+#include "statistics.h"
+#include "displaywindow.h"
+#include "model.h"
+
+#define LUZZATTI_BINS 50
+
+static void luzzatti_gpwrite(FILE *gnuplot, const char *string) {
+ fwrite(string, strlen(string), 1, gnuplot);
+}
+
+void luzzatti_show() {
+
+ FILE *fh;
+ float a = data_a();
+ float b = data_b();
+ float c = data_c();
+ unsigned int i;
+ FILE *gnuplot;
+ double scale;
+ ReflectionList *reflections;
+ ReflectionList *model_reflections;
+
+ reflections = main_reflist();
+ model_reflections = model_calculate_f(reflections, NULL, 69);
+
+ scale = stat_scale(reflections, model_reflections);
+ fh = fopen("synth2d-luzzatti.dat", "w");
+
+ for ( i=1; i<reflections->n_reflections; i++ ) {
+
+ double s, residual;
+ signed int h, k, l;
+
+ h = reflections->refs[i].h;
+ k = reflections->refs[i].k;
+ l = reflections->refs[i].l;
+
+ s = sqrt(((h*h)/(a*a)) + ((k*k)/(b*b)) + ((l*l)/(c*c)));
+ residual = 100*fabs((reflections->refs[i].amplitude - scale*model_reflections->refs[i].amplitude)/reflections->refs[i].amplitude);
+ printf("%3i %3i %3i: obs=%f calc=%f => residual=%f\n", h, k, l, reflections->refs[i].amplitude,
+ scale*model_reflections->refs[i].amplitude, residual);
+ fprintf(fh, "%f %f\n", s, residual);
+ }
+
+ fclose(fh);
+
+ gnuplot = popen("gnuplot -persist -", "w");
+ if ( !gnuplot ) {
+ error_report("Couldn't invoke gnuplot. Please check your PATH.");
+ return;
+ }
+
+ luzzatti_gpwrite(gnuplot, "set autoscale\n");
+ luzzatti_gpwrite(gnuplot, "unset log\n");
+ luzzatti_gpwrite(gnuplot, "unset label\n");
+ luzzatti_gpwrite(gnuplot, "set xtic auto\n");
+ luzzatti_gpwrite(gnuplot, "set ytic auto\n");
+ luzzatti_gpwrite(gnuplot, "set grid\n");
+ luzzatti_gpwrite(gnuplot, "set ylabel 'R (%)' font \"Helvetica,10\"\n");
+ luzzatti_gpwrite(gnuplot, "set xlabel '1/d / nm^(-1)' font \"Helvetica,10\"\n");
+ luzzatti_gpwrite(gnuplot, "set title 'Luzzatti Plot' font \"Helvetica,10\"\n");
+ luzzatti_gpwrite(gnuplot, "plot 'synth2d-luzzatti.dat'\n");
+
+ if ( pclose(gnuplot) == -1 ) {
+ error_report("gnuplot returned an error code.");
+ return;
+ }
+
+}