On Fri, September 8, 2006 2:12 pm, G. Jones wrote: > PDB is fine, I don't know the format of cif files but if I did, or if you > know a link where I can find it then that would be fine to.
CIF files are very easy to write since they are free-format in a dataname datavalue style with not very many requirements. For your purposes a simple template design may well be fine: data_my_structure _cell_length_a 10. _cell_length_b 10. _cell_length_c 10. _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z atom1 0.234 2.345 1.666 atom2 and you just continue until all your atoms are included. If you write your xyz files as "atom1 0.234 2.345 1.666" etc. the you can keep all the linies above and just concatenate the xyz file to the bottom and your file should be valid. Rich ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
