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authorThomas White <taw@bitwiz.org.uk>2010-06-05 21:58:44 +0200
committerThomas White <taw@bitwiz.org.uk>2010-06-05 21:58:44 +0200
commit997b02dbf9b458a7831a3b74bb21265f3b82996a (patch)
tree6b572c2db77796308ad915c57043e77889bb5510
parentf5eb7d1566c583a73fd9d44b7f119309e68de10a (diff)
pattern_sim: Specify filename for powder pattern on the command line
-rw-r--r--src/pattern_sim.c17
1 files changed, 11 insertions, 6 deletions
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index 227bbc85..65999718 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -59,8 +59,8 @@ static void show_help(const char *s)
" files produced are sim-1.h5, sim-2.h5 and so on.\n"
" -r, --random-orientation Use a randomly generated orientation\n"
" (a new orientation will be used for each image).\n"
-" --powder Write a summed pattern of all images simulated by\n"
-" this invocation to results/integr.h5.\n"
+" --powder=<file> Write a summed pattern of all images simulated by\n"
+" this invocation as the given filename.\n"
" -i, --intensities=<file> Specify file containing reflection intensities\n"
" (and phases) to use.\n"
" -g, --gradients=<method> Use <method> for the calculation of shape\n"
@@ -183,7 +183,7 @@ int main(int argc, char *argv[])
int config_nonoise = 0;
int config_nosfac = 0;
int config_gpu = 0;
- int config_powder = 0;
+ char *powder_fn = NULL;
char *filename = NULL;
char *grad_str = NULL;
char *outfile = NULL;
@@ -207,7 +207,7 @@ int main(int argc, char *argv[])
{"no-water", 0, &config_nowater, 1},
{"no-noise", 0, &config_nonoise, 1},
{"intensities", 1, NULL, 'i'},
- {"powder", 0, &config_powder, 1},
+ {"powder", 1, NULL, 'w'},
{"gradients", 1, NULL, 'g'},
{"pdb", 1, NULL, 'p'},
{"output", 1, NULL, 'o'},
@@ -253,6 +253,11 @@ int main(int argc, char *argv[])
break;
}
+ case 'w' : {
+ powder_fn = strdup(optarg);
+ break;
+ }
+
case 0 : {
break;
}
@@ -403,7 +408,7 @@ int main(int argc, char *argv[])
output_intensities(&image, cell, NULL, 1);
}
- if ( config_powder ) {
+ if ( powder_fn != NULL ) {
int x, y, w;
@@ -416,7 +421,7 @@ int main(int argc, char *argv[])
}
if ( !(ndone % 10) ) {
- hdf5_write("results/integr.h5", powder,
+ hdf5_write(powder_fn, powder,
image.width, image.height,
H5T_NATIVE_DOUBLE);
}