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authorThomas White <taw@physics.org>2010-03-18 14:38:14 +0100
committerThomas White <taw@physics.org>2010-03-18 14:38:14 +0100
commit995e5b2e2fe4c793d1ab815d7282e653a65bf048 (patch)
treebf10c9c0ecc46581cfb6a65c78a36d15f92a0f79 /src
parenta9dd92897ba82e3ebe1f9bfaf0430f14b5989e43 (diff)
get_hkl: Don't accidentally do a ZA pattern, add table header
Diffstat (limited to 'src')
-rw-r--r--src/get_hkl.c2
-rw-r--r--src/reflections.c3
2 files changed, 4 insertions, 1 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c
index e8c28a21..5252dc54 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -213,7 +213,7 @@ int main(int argc, char *argv[])
}
- write_reflections(output, NULL, ref, 1, mol->cell);
+ write_reflections(output, NULL, ref, 0, mol->cell);
return 0;
}
diff --git a/src/reflections.c b/src/reflections.c
index 6c26150d..7ab187aa 100644
--- a/src/reflections.c
+++ b/src/reflections.c
@@ -46,6 +46,9 @@ void write_reflections(const char *filename, unsigned int *counts,
fprintf(fh, "b %5.3f nm\n", b*1e9);
fprintf(fh, "angle %5.3f deg\n", rad2deg(gamma));
fprintf(fh, "scale 10\n");
+ } else {
+
+ fprintf(fh, " h k l I sigma(I) 1/d / nm^-1\n");
}
for ( h=-INDMAX; h<INDMAX; h++ ) {