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authorThomas White <taw@physics.org>2021-03-15 16:53:21 +0100
committerThomas White <taw@physics.org>2021-03-16 13:59:37 +0100
commite6c26cfd40f0a372a530380ec8b7817645265681 (patch)
tree00f883b911c6a7a0f7dcc223aded49c7cccc5fff /src
parentb8ebe9370c6d7df3e2c71665881608bf519276eb (diff)
get_hkl: Add options to export to MTZ and XDS
Diffstat (limited to 'src')
-rw-r--r--src/get_hkl.c19
1 files changed, 18 insertions, 1 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c
index ea632cbb..ed3d7c39 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -95,6 +95,8 @@ static void show_help(const char *s)
"\n"
"Don't forget to specify the output filename:\n"
" -o, --output=<filename> Output filename (default: stdout).\n"
+" --output-format=mtz Output in MTZ format.\n"
+" --output-format=xds Output in XDS format.\n"
);
}
@@ -469,6 +471,7 @@ int main(int argc, char *argv[])
float lowres = 0.0; /* 1/d value */
double highres = INFINITY; /* 1/d value */
UnitCell *cell = NULL;
+ char *output_format_str = NULL;
/* Long options */
const struct option longopts[] = {
@@ -491,6 +494,7 @@ int main(int argc, char *argv[])
{"highres", 1, NULL, 3},
{"reindex", 1, NULL, 4},
{"lowres", 1, NULL, 6},
+ {"output-format", 1, NULL, 7},
{0, 0, NULL, 0}
};
@@ -561,6 +565,10 @@ int main(int argc, char *argv[])
lowres = 1.0/lowres; /* m -> m^-1 */
break;
+ case 7 :
+ output_format_str = strdup(optarg);
+ break;
+
case 0 :
break;
@@ -883,7 +891,16 @@ int main(int argc, char *argv[])
}
reflist_add_command_and_version(input, argc, argv); /* Yes, really! */
- write_reflist(output, input);
+
+ if ( output_format_str == NULL ) {
+ write_reflist(output, input);
+ } else if ( cell == NULL ) {
+ ERROR("You must provide a unit cell to use MTZ or XDS output.\n");
+ } else if ( strcasecmp(output_format_str, "mtz") == 0 ) {
+ write_to_mtz(input, mero, cell, 0, INFINITY, output, "dataset");
+ } else if ( strcasecmp(output_format_str, "xds") == 0 ) {
+ write_to_xds(input, mero, cell, 0, INFINITY, output);
+ }
reflist_free(input);