#207 Option to use both GEOM_BOND data and unit cell information when loading cif files

v10
open
nobody
None
5
2013-08-23
2013-08-23
Tom Daff
No

It seems that when loading a cif file, either the GEOM_BOND gets used and there is no way to stop the unit cell being thrown out, or using the unit cell data forces autobonding on and ignores GEOM_BOND data.

I work with 3d periodic structures, for which I have all the bonding explicitly specified in the cif. Specifically, what I hope to see is that when I do load "MIL-47.cif {2 2 2}, it is the {2 2 2} representation with the unit cell intact and with the bonding that has been defined in the GEOM_BOND section. From my testing it seems that either the GEOM_BOND gets
used and there is no way to stop the unit cell being thrown out (without the {2 2 2} or using filter = "molecular"); or using the unit cell causes the autobonding routine to ignore the GEOM_BOND and connect only with distance checks (autobond OFF results in no bonds). Since it is now possible to specify bond types with the _ccdc_geom_bond_type, it would be nice to be able to preserve that information and force both GEOM_BOND and unit cell on.

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No, thanks