Hi all, We have two options: 1. Add all variants to the database (who volunteers?) 2. Accept unkonwn groups.
Of course it's easy to add just this group to the database. I can't work on that at the monment, may be next month. Regards, Jean Le dimanche 11 mars 2012 à 10:06 -0400, David Lonie a écrit : > Hi Fabienne, > > The problem here is that the space group database Avogadro uses > doesn't recognize spacegroup C-1 -- the closest I could find was: > > 13 > -P 2ab > P 1 1 2/n > x,y,z > 1/2-x,1/2-y,z > -x,-y,-z > 1/2+x,1/2+y,-z > > 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. > > Hope this helps, > > Dave > > On Mon, Mar 5, 2012 at 12:37 PM, <bes...@irsamc.ups-tlse.fr> wrote: > > Hello, > > > > 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? > > > > Thanks, best regards, > > > > Fabienne. > > > > data_global > > _chemical_name_mineral 'Pyrophyllite' > > loop_ > > _publ_author_name > > 'Wardle R' > > 'Brindley G W' > > _journal_name_full 'American Mineralogist' > > _journal_volume 57 > > _journal_year 1972 > > _journal_page_first 732 > > _journal_page_last 750 > > _publ_section_title > > ; > > The crystal structures of pyrophyllite, 1Tc, and of its dehydroxylate > > ; > > _database_code_amcsd 0000285 > > _chemical_formula_sum 'Al Si2 O6 H' > > _cell_length_a 5.1614 > > _cell_length_b 8.9576 > > _cell_length_c 9.3511 > > _cell_angle_alpha 91.03 > > _cell_angle_beta 100.37 > > _cell_angle_gamma 89.75 > > _cell_volume 425.206 > > _exptl_crystal_density_diffrn 2.814 > > _symmetry_space_group_name_H-M 'C -1' > > loop_ > > _space_group_symop_operation_xyz > > 'x,y,z' > > '1/2+x,1/2+y,z' > > '-x,-y,-z' > > '1/2-x,1/2-y,-z' > > loop_ > > _atom_site_label > > _atom_site_fract_x > > _atom_site_fract_y > > _atom_site_fract_z > > Al 0.50000 0.16700 0.00000 > > Si1 0.74800 0.00000 0.28900 > > Si2 0.75900 0.33100 0.28900 > > O1 0.67100 0.00400 0.11300 > > O2 0.72100 0.31900 0.11300 > > O-H 0.22100 0.18600 0.11300 > > Ob1 0.05500 0.38700 0.35300 > > Ob2 0.72400 0.16700 0.35300 > > Ob3 0.55000 0.44800 0.33600 > > > > > > > > ----- > > Pièces jointes > > https://webmail.irsamc.ups-tlse.fr/imp/attachment.php?u=bessac&t=1330969048&f=AMS_DATA.cif > > > > ------------------------------------------------------------------------------ > > 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/ > > _______________________________________________ > > Avogadro-Discuss mailing list > > avogadro-disc...@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss ------------------------------------------------------------------------------ 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/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
