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authorRichard Kirian <rkirian@asu.edu>2011-08-12 10:39:57 -0700
committerThomas White <taw@physics.org>2012-02-22 15:27:36 +0100
commit164f9d793ce5127333367fdc8764f0fe4fb5c833 (patch)
tree278538c6050beed7d3695f3eaa4feb3987f36ee2 /src
parent872e1f3b14e08198545e0de9a5b2bc226f0611df (diff)
powder_plot.c: ignore geometry and beam when input is hkl file
Diffstat (limited to 'src')
-rw-r--r--src/powder_plot.c26
1 files changed, 21 insertions, 5 deletions
diff --git a/src/powder_plot.c b/src/powder_plot.c
index c668814e..754ca459 100644
--- a/src/powder_plot.c
+++ b/src/powder_plot.c
@@ -930,6 +930,9 @@ int main(int argc, char *argv[])
if ( image.reflections != NULL ) {
file_type = FILE_HKL;
need_pdb = 1;
+ need_geometry = 0;
+ need_beam = 0;
+ image.lambda = 0.0;
} else {
ERROR("Couldn't recognise %s as reflection list,"
" stream or image.\n", filename);
@@ -986,6 +989,11 @@ int main(int argc, char *argv[])
return 1;
}
+ if ( file_type == FILE_HKL ) {
+ need_geometry = 0;
+ need_beam = 0;
+ }
+
/* Get geometry, beam and pdb files and parameters as needed */
if ( need_geometry ) {
if ( geometry == NULL ) {
@@ -1049,12 +1057,20 @@ int main(int argc, char *argv[])
free(sym_str);
/* Set up histogram info*/
- if (hist_info.q_min < 0.0 ) {
- hist_info.q_min = smallest_q(&image);
- }
- if (hist_info.q_max < 0.0 ) {
- hist_info.q_max = largest_q(&image);
+ if ( file_type == FILE_HKL ) {
+ /* get q range from Miller indices in hkl
+ file. */
+ resolution_limits(image.reflections, cell,
+ &hist_info.q_min, &hist_info.q_max);
+ } else {
+ if (hist_info.q_min < 0.0 ) {
+ hist_info.q_min = smallest_q(&image);
+ }
+ if (hist_info.q_max < 0.0 ) {
+ hist_info.q_max = largest_q(&image);
+ }
}
+
if ( hist_info.q_min >= hist_info.q_max ) {
ERROR("the minimum q value of: %e "
"is greator then your max q value of: %e\n",