1 files changed, 86 insertions, 0 deletions
diff --git a/src/amplitude-r.c b/src/amplitude-r.c
new file mode 100644
index 0000000..50f6e9c
--- /dev/null
+++ b/src/amplitude-r.c
@@ -0,0 +1,86 @@
+/*
+ * amplitude-r.c
+ *
+ * Plot of R-factor against amplitude
+ *
+ * (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 amplituder_gpwrite(FILE *gnuplot, const char *string) {
+	fwrite(string, strlen(string), 1, gnuplot);
+}
+
+void amplituder_show() {
+
+	FILE *fh;
+	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-amplitude-r.dat", "w");
+		
+	for ( i=1; i<reflections->n_reflections; i++ ) {
+
+		double residual;
+		signed int h, k, l;
+		
+		h = reflections->refs[i].h;
+		k = reflections->refs[i].k;
+		l = reflections->refs[i].l;
+		
+		residual = 100*fabs((reflections->refs[i].amplitude - scale*model_reflections->refs[i].amplitude)/reflections->refs[i].amplitude);
+		if ( !isinf(residual) ) {
+			fprintf(fh, "%f %f\n", reflections->refs[i].amplitude, residual);
+		}
+
+	}
+	
+	fclose(fh);
+	
+	gnuplot = popen("gnuplot -persist -", "w");
+	if ( !gnuplot ) {
+		error_report("Couldn't invoke gnuplot.  Please check your PATH.");
+		return;
+	}
+	
+	amplituder_gpwrite(gnuplot, "set autoscale\n");
+	amplituder_gpwrite(gnuplot, "unset log\n");
+	amplituder_gpwrite(gnuplot, "unset label\n");
+	amplituder_gpwrite(gnuplot, "set xtic auto\n");
+	amplituder_gpwrite(gnuplot, "set ytic auto\n");
+	amplituder_gpwrite(gnuplot, "set grid\n");
+	amplituder_gpwrite(gnuplot, "set ylabel 'R (%)' font \"Helvetica,10\"\n");
+	amplituder_gpwrite(gnuplot, "set xlabel '|Fobs|' font \"Helvetica,10\"\n");
+	amplituder_gpwrite(gnuplot, "set title 'Amplitude-R Plot' font \"Helvetica,10\"\n");
+	amplituder_gpwrite(gnuplot, "plot 'synth2d-amplitude-r.dat'\n");
+	amplituder_gpwrite(gnuplot, "replot\n");
+	
+	if ( pclose(gnuplot) == -1 ) {
+		error_report("gnuplot returned an error code.");
+		return;
+	}
+	
+}