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authorThomas White <taw@physics.org>2010-02-09 17:50:22 +0100
committerThomas White <taw@physics.org>2010-02-17 10:33:25 +0100
commit1b5c5d980742c358debb6cf2783362d847a90230 (patch)
treebea5c5c3050a6d08edcf1749d157940dfc59384e /src/compare_hkl.c
parent203bba5bb8d6723c9706867b2a7ad1f94fd5f7d0 (diff)
Add compare_hkl utility for working out Lorentz factors
Diffstat (limited to 'src/compare_hkl.c')
-rw-r--r--src/compare_hkl.c133
1 files changed, 133 insertions, 0 deletions
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
new file mode 100644
index 00000000..00b8bfc1
--- /dev/null
+++ b/src/compare_hkl.c
@@ -0,0 +1,133 @@
+/*
+ * compare_hkl.c
+ *
+ * Compare reflection lists
+ *
+ * (c) 2006-2010 Thomas White <taw@physics.org>
+ *
+ * Part of CrystFEL - crystallography with a FEL
+ *
+ */
+
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <stdarg.h>
+#include <stdlib.h>
+#include <stdio.h>
+#include <string.h>
+#include <unistd.h>
+#include <getopt.h>
+
+#include "utils.h"
+#include "sfac.h"
+#include "reflections.h"
+
+
+static void show_help(const char *s)
+{
+ printf("Syntax: %s [options] <file1.hkl> <file2.hkl>\n\n", s);
+ printf(
+"Compare intensity lists.\n"
+"\n"
+" -h, --help Display this help message.\n"
+" -o, --output=<filename> Specify output filename for correction factor.\n"
+"\n");
+}
+
+
+int main(int argc, char *argv[])
+{
+ int c;
+ double *ref1;
+ double *ref2;
+ double *out;
+ struct molecule *mol;
+ char *outfile = NULL;
+ char *afile = NULL;
+ char *bfile = NULL;
+ signed int h, k, l;
+
+ /* Long options */
+ const struct option longopts[] = {
+ {"help", 0, NULL, 'h'},
+ {"output", 1, NULL, 'o'},
+ {0, 0, NULL, 0}
+ };
+
+ /* Short options */
+ while ((c = getopt_long(argc, argv, "ho:a:b:", longopts, NULL)) != -1) {
+
+ switch (c) {
+ case 'h' : {
+ show_help(argv[0]);
+ return 0;
+ }
+
+ case 'o' : {
+ outfile = strdup(optarg);
+ break;
+ }
+
+ case 'a' : {
+ afile = strdup(optarg);
+ break;
+ }
+
+ case 'b' : {
+ bfile = strdup(optarg);
+ break;
+ }
+
+ case 0 : {
+ break;
+ }
+
+ default : {
+ return 1;
+ }
+ }
+
+ }
+
+ if ( outfile == NULL ) {
+ ERROR("You must specify the output filename with -o\n");
+ return 1;
+ }
+
+ mol = load_molecule();
+ ref1 = read_reflections(afile);
+ if ( ref1 == NULL ) {
+ ERROR("Couldn't open file '%s'\n", afile);
+ return 1;
+ }
+ ref2 = read_reflections(bfile);
+ if ( ref2 == NULL ) {
+ ERROR("Couldn't open file '%s'\n", bfile);
+ return 1;
+ }
+ out = new_list_intensity();
+
+ for ( h=-INDMAX; h<INDMAX; h++ ) {
+ for ( k=-INDMAX; k<INDMAX; k++ ) {
+ for ( l=-INDMAX; l<INDMAX; l++ ) {
+
+ double i1, i2;
+
+ i1 = lookup_intensity(ref1, h, k, l);
+ i2 = lookup_intensity(ref2, h, k, l);
+
+ if ( (i1 != 0.0) && (i2 != 0.0) ) {
+ set_intensity(out, h, k, l, i1/i2);
+ }
+
+ }
+ }
+ }
+
+ write_reflections(outfile, NULL, out, 1, mol->cell);
+
+ return 0;
+}