Which is what you want, except for the sign of the z component of the
2nd and 4th transforms. I’ve cc’d this to the OpenBabel mailing list
– maybe Jean Brefort (maintainer of the OpenBabel space group code)
or someone else will have an idea for a work-around.
I want to read the following file .cif. Apparently Avogadro has
problems to read “_symmetry_space_group_name_H-M ‘C -1’”. I do not
know how to fix the problem. Could you help me?
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/
Which is what you want, except for the sign of the z component of the
2nd and 4th transforms. I’ve cc’d this to the OpenBabel mailing list
– maybe Jean Brefort (maintainer of the OpenBabel space group code)
or someone else will have an idea for a work-around.
I want to read the following file .cif. Apparently Avogadro has
problems to read “_symmetry_space_group_name_H-M ‘C -1’”. I do not
know how to fix the problem. Could you help me?
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/
Which is what you want, except for the sign of the z component of the
2nd and 4th transforms. I’ve cc’d this to the OpenBabel mailing list
– maybe Jean Brefort (maintainer of the OpenBabel space group code)
or someone else will have an idea for a work-around.
I want to read the following file .cif. Apparently Avogadro has
problems to read “_symmetry_space_group_name_H-M ‘C -1’”. I do not
know how to fix the problem. Could you help me?
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/
Add all variants to the database (who volunteers?)
Accept unkonwn groups.
I think we’d want a combination of both. Over time, we have been adding more variants. I’m not sure there’s a complete list of all variants – several times, I’ve looked.
But we could also add code which accepts an unknown group and parses the symmetry operations from the CIF, correct?
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).
Regards,
Jean
Le lundi 12 mars 2012 à 11:56 -0400, Geoffrey Hutchison a écrit :
Add all variants to the database (who volunteers?)
Accept unkonwn groups.
I think we’d want a combination of both. Over time, we have been adding more variants. I’m not sure there’s a complete list of all variants – several times, I’ve looked.
But we could also add code which accepts an unknown group and parses the symmetry operations from the CIF, correct?
-Geoff
Try before you buy = See our experts in action!
The most comprehensive online learning library for Microsoft developers
is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3,
Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-dev2
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::mapstd::string,CIFData mvData;
/// The current iterator r
/// Global comments, outside and data block
std::liststd::string mvComment;
};
Other than those two questions it should be ready to submit – thanks
for fixing this!
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?
No, I should have run svn diff before starting. Thanks for the revue.
— 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::mapstd::string,CIFData mvData;
/// The current iterator r
/// Global comments, outside and data block
std::liststd::string mvComment;
};
Other than those two questions it should be ready to submit – thanks
for fixing this!
