Hi Jean,
On Tue, Mar 27, 2012 at 2:58 PM, Jean Brefort
<jean.bref...@normalesup.org> wrote:
> Can someone test attached patch? It fixes the space groups list (adding
> variants for groups #1 and #2, accepts unknown groups, and understand
> the symmetry operations from the CIF file (they changed the field name).
I can confirm that this will open the problematic cif file that
Fabienne submitted. I had to make a small change to get it to compile
(m_SpaceGroup --> mSpaceGroup in cifformat.cpp).
Also, was this chunk intentional?
--- a/src/formats/cifformat.cpp
+++ b/src/formats/cifformat.cpp
@@ -270,6 +270,7 @@ namespace OpenBabel
void Parse(std::istream &in);
/// The data blocks, after parsing. The key is the name of the data block
std::map<std::string,CIFData> mvData;
+ /// The current iterator r
/// Global comments, outside and data block
std::list<std::string> mvComment;
};
Other than those two questions it should be ready to submit -- thanks
for fixing this!
Dave
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