From: pim s. <pim...@go...> - 2007-10-05 16:21:28
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> Isn't that > > load "myfile.cif" {a b c} > > where a, b, and c are three numbers? Maybe my .cif files are broken (I convert them from another data format, there is an example in the mail), but if I do load "Out.cif" {2 0 0} on this one, I get only one periodic image. Only when doing {2 2 2} it seems to copy in the a-direction, but also in the other ones, whereas I wanted only {2 0 0} And I want this also to work on any file that contains the bounding box vectors. It should be able to make copies of the coordinates within the bounding box to a box #2 at any given site around the central box. And draw the unit cell lines around these boxes. Just standard periodic boundary stuff, no fancy symmetry operations required (BTW is the following a bug? I used the mouse menu to go to 'symmetry' but it gave me: script ERROR: unrecognized command: unitcellone ----line 1 command 1 of file null: >> unitcellone << unitcellnine unitcellninerestricted unitcellninepoly ) >>>>>>>>>> Here is the cif: data_global _chemical_name "" loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,-z' '-x,y,0.500-z' '-x,-y,0.500+z' '-x,-y,-z' '-x,y,z' 'x,-y,0.500+z' 'x,y,0.500-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Al 0.00000000 0.00000000 0.25000000 Al 0.50000000 0.00000000 0.37500000 Al 0.00000000 0.33333333 0.33333333 Al 0.50000000 0.33333333 0.45833333 Al 0.00000000 0.66666667 0.41666667 Al 0.50000000 0.66666667 0.29166667 Al 0.00000000 0.00000000 0.50000000 Al 0.50000000 0.00000000 0.62500000 Al 0.00000000 0.33333333 0.58333333 Al 0.50000000 0.33333333 0.70833333 Al 0.00000000 0.66666667 0.66666667 Al 0.50000000 0.66666667 0.54166667 Al 0.00000000 0.00000000 0.75000000 Al 0.50000000 0.00000000 1.12500000 Al 0.00000000 0.33333333 1.16666667 Al 0.50000000 0.33333333 1.04166667 Al 0.00000000 0.66666667 1.08333333 Al 0.50000000 0.66666667 1.20833333 Al 0.00000000 0.00000000 1.00000000 Al 0.50000000 0.00000000 0.87500000 Al 0.00000000 0.33333333 0.91666667 Al 0.50000000 0.33333333 0.79166667 Al 0.00000000 0.66666667 0.83333333 Al 0.50000000 0.66666667 0.95833333 loop_ _chemical_formula_sum 'Al24 ' _cell_length_a 2.81442358118 _cell_length_b 6.89390169812 _cell_length_c 19.49889855285 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 <<<<<<<<<< -- Greetings, Pim http://www.molmod.com |