Dear all, Thank you very much. I will wait until next month :-)
Fabienne. Jean Bréfort <jean.bref...@normalesup.org> a écrit : > 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-Discuss@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/ > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@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/ _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
