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authorThomas White <taw@physics.org>2010-02-26 19:00:49 +0100
committerThomas White <taw@physics.org>2010-02-26 19:00:49 +0100
commita877032729392486329ca532dac309dd09c8ae89 (patch)
tree6624f185c809cddd7ae1ad66337d25f350a865ac /src/indexamajig.c
parent22dbe5bd6c4027725cc2e45f3996dbcf8157d5e8 (diff)
Fix and tidy up indexamajig --simulate
Diffstat (limited to 'src/indexamajig.c')
-rw-r--r--src/indexamajig.c19
1 files changed, 6 insertions, 13 deletions
diff --git a/src/indexamajig.c b/src/indexamajig.c
index d3cbfcb6..b793f4e4 100644
--- a/src/indexamajig.c
+++ b/src/indexamajig.c
@@ -218,9 +218,14 @@ int main(int argc, char *argv[])
n_hits++;
+ /* Measure intensities if requested */
+ if ( config_nearbragg ) {
+ output_intensities(&image, image.indexed_cell);
+ }
+
/* Simulation or intensity measurements both require
* Ewald sphere vectors */
- if ( config_nearbragg || config_simulate ) {
+ if ( config_simulate ) {
/* Simulate a diffraction pattern */
image.twotheta = NULL;
@@ -232,18 +237,6 @@ int main(int argc, char *argv[])
image.orientation.y = 0.0;
image.orientation.z = 0.0;
- }
-
- /* Measure intensities if requested */
- if ( config_nearbragg ) {
- output_intensities(&image, image.indexed_cell);
- }
-
- /* Simulate pattern if requested */
- if ( config_simulate ) {
-
- image.data = NULL;
-
image.molecule->cell = image.indexed_cell;
if ( config_gpu ) {