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-rw-r--r--src/Makefile.am5
-rw-r--r--src/compare_hkl.c133
-rw-r--r--src/reflections.c34
-rw-r--r--src/reflections.h2
4 files changed, 173 insertions, 1 deletions
diff --git a/src/Makefile.am b/src/Makefile.am
index 824211f8..19e8ca41 100644
--- a/src/Makefile.am
+++ b/src/Makefile.am
@@ -1,4 +1,4 @@
-bin_PROGRAMS = pattern_sim process_hkl get_hkl indexamajig
+bin_PROGRAMS = pattern_sim process_hkl get_hkl indexamajig compare_hkl
if HAVE_GTK
bin_PROGRAMS += hdfsee
@@ -33,3 +33,6 @@ endif
get_hkl_SOURCES = get_hkl.c sfac.c cell.c utils.c reflections.c
get_hkl_LDADD = @LIBS@
+
+compare_hkl_SOURCES = compare_hkl.c sfac.c cell.c utils.c reflections.c
+compare_hkl_LDADD = @LIBS@
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;
+}
diff --git a/src/reflections.c b/src/reflections.c
index 88b2ab59..ab7738e4 100644
--- a/src/reflections.c
+++ b/src/reflections.c
@@ -77,6 +77,40 @@ void write_reflections(const char *filename, unsigned int *counts,
}
+double *read_reflections(const char *filename)
+{
+ double *ref;
+ FILE *fh;
+ char *rval;
+
+ fh = fopen(filename, "r");
+ if ( fh == NULL ) {
+ ERROR("Failed to open input file\n");
+ return NULL;
+ }
+
+ ref = new_list_intensity();
+
+ do {
+
+ char line[1024];
+ signed int h, k, l, intensity;
+ int r;
+
+ rval = fgets(line, 1023, fh);
+ r = sscanf(line, "%i %i %i %i", &h, &k, &l, &intensity);
+ if ( r != 4 ) continue;
+
+ set_intensity(ref, h, k, l, intensity);
+
+ } while ( rval != NULL );
+
+ fclose(fh);
+
+ return ref;
+}
+
+
double *ideal_intensities(double complex *sfac)
{
double *ref;
diff --git a/src/reflections.h b/src/reflections.h
index 7bc426ca..14209c34 100644
--- a/src/reflections.h
+++ b/src/reflections.h
@@ -23,6 +23,8 @@
extern void write_reflections(const char *filename, unsigned int *counts,
double *ref, int zone_axis, UnitCell *cell);
+extern double *read_reflections(const char *filename);
+
extern double *ideal_intensities(double complex *sfac);