cif2xyz [options] *.cif
Convert cif to MDL xyz format (filename.cif to filename.xyz)
The program prints filename to sdtout and warns (to stderr) if fractional
coordinates block of cif-file contains not exactly one molecule.
-cell=MxNxK fill unit cell by symmetry operations and then
multiply the cell M,N,K times by a,b,c directions
(initial unit cell places in the centre of supercell)
-cell=N equal -cell=NxNxN
-cell equal -cell=1x1x1 (only pack unit cell)
-move_to_cell_center move molecules included in unit cell to the cell center
-exclude_initial f.e. for -cell=3x3x3 make 26 unit cells (without central)
-cell_corners add dummies XX in the unit cell corners
-all_inside_cell place all atoms given in cif-file inside the unit cell
(as obabel does, not a whole molecule is obtained).
This option is too little tested.
The program takes fractional coordinates 'as is' without trying to grow
molecules or eliminate disorder. So, it doesn't operate correctly with the
symmetric molecules (not a whole molecules are obtained). A sign of disorder
or not-a-whole-molecule is warning 'Formulas are not coincided' (however,
occasionally this warning is caused by an error in _chemical_formula_sum).
Последняя модификация: Thu Aug 9 10:29:29 2018