diff options
| -rw-r--r-- | src/Makefile.am | 5 | ||||
| -rw-r--r-- | src/compare_hkl.c | 133 | ||||
| -rw-r--r-- | src/reflections.c | 34 | ||||
| -rw-r--r-- | src/reflections.h | 2 |
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); |