$! Standard program for reading ASCII files to MTZ. $! Number of columns is derived from LABOUT line. $! Remember all input data must be separated by space unless you $! specify a FORMAT (as below). $! $! You will need to run cad too - your data will need to be sorted and $! may not be in the conventional CCP4 asymmetric unit. $! $! $if f$search("CCP4_SCR:toxd.xpl") .eqs. "" then goto term $! $f2mtz HKLIN CCP4_SCR:toxd.xpl HKLOUT CCP4_SCR:junk TITLE X-PLOR to MTZ CELL 73.58 38.73 23.19 # angles default to 90 LABOUT H K L FTOXD3 SIGFTOXD3 FreeRflag CTYPE H H H F Q X # X is special free R type # remove the leading "1x" in the format iff your fortran system obeys # carriage-control (thus there isn't a leading space in the mtz2various # output). (This may not be canonical X-PLOR format -- your mileage may # vary with the input FORMAT and column specifications.) FORMAT '(1X,5X,3F4.0,6X,F9.1,6X,F6.1,6X,F2.0)' # An example input line starts immediately after the #: # INDE 0 6 2 FOBS= 3670.0 SIGM= 55.0 TEST= 0 SYMM 19 $exit $term: $write sys$output "! run mtz2various.com first"