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authorThomas White <taw@physics.org>2011-07-28 12:01:01 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:35 +0100
commit1f6fc155eca22806f7280ace99ae281d57ba88d9 (patch)
tree9e80b8077519544c918a0962a2e24b54c9a4dd64 /src
parente953b109bbe9effa176f70872369f869b6a40699 (diff)
partial_sim: Add "-r" option for specifying the filename for the random intensities
Diffstat (limited to 'src')
-rw-r--r--src/partial_sim.c31
1 files changed, 20 insertions, 11 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c
index 04838552..79c2f832 100644
--- a/src/partial_sim.c
+++ b/src/partial_sim.c
@@ -120,14 +120,16 @@ static void show_help(const char *s)
" -h, --help Display this help message.\n"
"\n"
"You need to provide the following basic options:\n"
-" -i, --input=<file> Read reflections from <file>.\n"
-" -o, --output=<file> Write partials in stream format to <file>.\n"
-" -g. --geometry=<file> Get detector geometry from file.\n"
-" -b, --beam=<file> Get beam parameters from file\n"
-" -p, --pdb=<file> PDB file from which to get the unit cell.\n"
+" -i, --input=<file> Read reflections from <file>.\n"
+" Default: generate random ones instead (see -r).\n"
+" -o, --output=<file> Write partials in stream format to <file>.\n"
+" -g. --geometry=<file> Get detector geometry from file.\n"
+" -b, --beam=<file> Get beam parameters from file\n"
+" -p, --pdb=<file> PDB file from which to get the unit cell.\n"
"\n"
-" -y, --symmetry=<sym> Symmetry of the input reflection list.\n"
-" -n <n> Simulate <n> patterns. Default: 2.\n"
+" -y, --symmetry=<sym> Symmetry of the input reflection list.\n"
+" -n <n> Simulate <n> patterns. Default: 2.\n"
+" -r, --save-random=<file> Save randomly generated intensities to file.\n"
);
}
@@ -152,6 +154,7 @@ int main(int argc, char *argv[])
int n = 2;
int i;
int random_intensities = 0;
+ char *save_file = NULL;
/* Long options */
const struct option longopts[] = {
@@ -162,11 +165,12 @@ int main(int argc, char *argv[])
{"pdb", 1, NULL, 'p'},
{"geometry", 1, NULL, 'g'},
{"symmetry", 1, NULL, 'y'},
+ {"save-random", 1, NULL, 'r'},
{0, 0, NULL, 0}
};
/* Short options */
- while ((c = getopt_long(argc, argv, "hi:o:b:p:g:y:n:",
+ while ((c = getopt_long(argc, argv, "hi:o:b:p:g:y:n:r:",
longopts, NULL)) != -1)
{
switch (c) {
@@ -202,13 +206,16 @@ int main(int argc, char *argv[])
n = atoi(optarg);
break;
+ case 'r' :
+ save_file = strdup(optarg);
+ break;
+
case 0 :
break;
default :
return 1;
}
-
}
/* Load beam */
@@ -251,6 +258,8 @@ int main(int argc, char *argv[])
sym = get_pointgroup(sym_str);
free(sym_str);
+ if ( save_file == NULL ) save_file = strdup("partial_sim.hkl");
+
/* Load (full) reflections */
if ( input_file != NULL ) {
@@ -336,8 +345,8 @@ int main(int argc, char *argv[])
}
if ( random_intensities ) {
- STATUS("Writing full intensities to partial_sim.hkl\n");
- write_reflist("partial_sim.hkl", full, cell);
+ STATUS("Writing full intensities to %s\n", save_file);
+ write_reflist(save_file, full, cell);
}
fclose(ofh);