Move main.c to pattern_sim.c

1 files changed, 136 insertions, 0 deletions

diff --git a/src/pattern_sim.c b/src/pattern_sim.c
new file mode 100644
index 00000000..50319dce
--- /dev/null
+++ b/src/pattern_sim.c
@@ -0,0 +1,136 @@
+/*
+ * main.c
+ *
+ * (c) 2006-2009 Thomas White <thomas.white@desy.de>
+ *
+ * pattern_sim - Simulate diffraction patterns from small crystals
+ *
+ */
+
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <stdarg.h>
+#include <stdlib.h>
+#include <stdio.h>
+#include <string.h>
+#include <unistd.h>
+
+#include "image.h"
+#include "diffraction.h"
+#include "cell.h"
+#include "utils.h"
+#include "hdf5-file.h"
+#include "detector.h"
+
+
+/* Crystal size in metres */
+#define CRYSTAL_SIZE (500.0e-9)
+
+
+static void main_show_help(const char *s)
+{
+	printf("Syntax: %s <file1.h5> <file2.h5> [...]\n\n", s);
+	printf("Simulate diffraction patterns\n\n");
+	printf("  -h              Display this help message\n");
+}
+
+
+int main(int argc, char *argv[])
+{
+	int c, done;
+	struct image image;
+	char filename[1024];
+	int number = 1;
+
+	while ((c = getopt(argc, argv, "h")) != -1) {
+
+		switch ( c ) {
+
+			case 'h' : {
+				main_show_help(argv[0]);
+				return 0;
+			}
+
+		}
+
+	}
+
+	/* Define image parameters */
+	image.width = 1024;
+	image.height = 1024;
+	image.fmode = FORMULATION_CLEN;
+	image.x_centre = 512.5;
+	image.y_centre = 512.5;
+	image.camera_len = 0.05;  /* 5 cm (front CCD can move from 5cm-20cm) */
+	image.resolution = 13333.3; /* 75 micron pixel size */
+	image.xray_energy = eV_to_J(2.0e3); /* 2 keV energy */
+	image.lambda = ph_en_to_lambda(image.xray_energy);  /* Wavelength */
+	image.molecule = NULL;
+
+	/* Splurge a few useful numbers */
+	printf("Wavelength is %f nm\n", image.lambda/1.0e-9);
+
+again:
+
+	/* Read quaternion from stdin */
+	done = 0;
+	do {
+
+		int r;
+		float w, x, y, z;
+		char line[1024];
+		char *rval;
+
+		printf("Please input quaternion: w x y z\n");
+		rval = fgets(line, 1023, stdin);
+		if ( rval == NULL ) return 0;
+		chomp(line);
+
+		r = sscanf(line, "%f %f %f %f", &w, &x, &y, &z);
+		if ( r == 4 ) {
+
+			printf("Rotation is: %f %f %f %f (modulus=%f)\n",
+			        w, x, y, z, sqrtf(w*w + x*x + y*y + z*z));
+
+			image.orientation.w = w;
+			image.orientation.x = x;
+			image.orientation.y = y;
+			image.orientation.z = z;
+
+			done = 1;
+
+		} else {
+			fprintf(stderr, "Invalid rotation '%s'\n", line);
+		}
+
+	} while ( !done );
+
+	/* Ensure no residual information */
+	image.qvecs = NULL;
+	image.sfacs = NULL;
+	image.data = NULL;
+	image.twotheta = NULL;
+	image.hdr = NULL;
+
+	get_diffraction(&image);
+	record_image(&image);
+
+	snprintf(filename, 1023, "results/sim-%i.h5", number);
+	number++;
+
+	/* Write the output file */
+	hdf5_write(filename, image.data, image.width, image.height);
+
+	/* Clean up */
+	free(image.data);
+	free(image.qvecs);
+	free(image.hdr);
+	free(image.sfacs);
+	free(image.twotheta);
+
+	/* Do it all again */
+	goto again;
+}