Dear Tao (and anyone else interested), The "non-GSAS" file need only be a fixed format ascii file with atom records somewhere in a block within the file. GSAS will enquire (in great detail) about every single item (atom name, x, y, z etc.) that it might possibly find or want from this file. This can be in just one record or spread over two records. However, once established this format will be assumed for every atom to be read from your file. You should know in advance how many atoms are to be read. You should know that there is a bug in that the file preview option will crash EXPEDT, so don't use it to discover how many atoms to read. If you expect to read the same type of non-GSAS atom file many times you might want to make a GSAS macro file for the setup part of this operation. Type an '@' anywhere in GSAS for an explanation. Bob Von Dreele At 12:08 PM 2/19/99 -0800, you wrote: >Dear All, > >When setting up refinement models in GSAS the program menu gives the >option of reading atoms into GSAS by non-GSAS file. Could anybody >kindly tell me how to setup this file (format etc.)? I need to refine a >structure with scores of atoms in the asymmetric unit and inputting them >one by one seems too low-tech :-). > >Thank you very much and in advance. > >Tao >2/19/98 > >
