1 files changed, 73 insertions, 0 deletions
diff --git a/src/correspondence.c b/src/correspondence.c
new file mode 100644
index 0000000..e745d42
--- /dev/null
+++ b/src/correspondence.c
@@ -0,0 +1,73 @@
+/*
+ * 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;
+	}
+	
+}