{+ file: sdb_to_sdb.inp +}
{+ directory: xtal_phase +}
{+ description: Convert a site database file from orthogonal to fractional
                or from fractional to orthogonal coordinates +}
{+ authors: Ralf Grosse-Kunstleve +}
{+ copyright: Yale University +}

{- Guidelines for using this file:
   - all strings must be quoted by double-quotes
   - logical variables (true/false) are not quoted
   - do not remove any evaluate or define statements from the file -}
	 
{- begin block parameter definition -} define(

{====================== crystallographic data ========================}

{* unit cell parameters in Angstroms and degrees *}
{+ table: rows=1 "cell" cols=6 "a" "b" "c" "alpha" "beta" "gamma" +}
{===>} a=65.508;
{===>} b=72.216;
{===>} c=45.035;
{===>} alpha=90;
{===>} beta=90;
{===>} gamma=90;

{=========================== input file ==============================}

{* input site database file *}
{===>} sitedatabase_infile.1="mbp_sites.sdb";

{=========================== manipulation ============================}

{* choose the type of transformation *}
{+ choice: "orth_to_frac" "frac_to_orth" +}
{===>} action="orth_to_frac";

{=========================== output file =============================}

{* output site database file *}
{===>} sitedatabase_outfile="mbp_sites_frac.sdb";

{===========================================================================}
{        things below this line do not normally need to be changed          }
{===========================================================================}

 ) {- end block parameter definition -}

 checkversion 1.2

 evaluate ($log_level=quiet)

 @CNS_XTALMODULE:read_multi_sdb (filegroup=&sitedatabase_infile;
                                 use_array=store3;
                                 fix_array=store4;
                                 sg_expected="";
                                 sg_read=$sg_read;)

 xray
   a=&a b=&b c=&c  alpha=&alpha beta=&beta gamma=&gamma
 end

 if (&action = "orth_to_frac") then
   coor frac end
 else
   coor orth end
 end if

 @CNS_XTALMODULE:coord_to_sdb (sitedb=$allsites;
                               use_array=store3;
                               fix_array=store4;
                               selection=(all);)

 @CNS_XTALMODULE:write_sdb (sitedb=$allsites;
                            sg=$sg_read;
                            output=&sitedatabase_outfile;)

 stop