please do # The following script does the same as the previous one # but demonstrate the use of arrays by storing values in a first pass # then providing a second loop to actually write them. # then it will reopen the file and create a second one # swapping the columns phi and psi, which demonstrate how # to parse and process text files (which could be used as # input parameters for scripts). open pdb from "net" "1CRN"; $NBGROUPS = groupcount of "1crn"; # ---- computing values ----. $X = 0; do { $SEL = select in "1crn" pos $X; $PHI[$X] = phi($SEL); $PSI[$X] = psi($SEL); } while (++$X < $NBGROUPS); # ---- writing values in file ----. $MYFILENAME = "results"; $MYFILE = open file $MYFILENAME in usrstuff for writing; $X = 0; do { print on $MYFILE "phi= " + (string)$PHI[$X] + " psi= " + (string)$PSI[$X]; } while (++$X < $NBGROUPS); close file $MYFILE; # ---- reading and writing a swapped file $MYFILENAME2 = "swappedresults"; $INPUTFILE = open file $MYFILENAME in usrstuff for reading; $OUTPUTFILE = open file $MYFILENAME2 in usrstuff for writing; do { $LINE = readln from file $INPUTFILE; $PHI = substring 1 of $LINE; # remember that we start at zero (which contains 'phi=') $PSI = substring 3 of $LINE; if ($LINE != "") #line not empty { print on $OUTPUTFILE "psi= " + $PSI + " phi= " + $PHI; } } while ($LINE != ""); close file $INPUTFILE; close file $OUTPUTFILE; # --- showing their content ------- open text $MYFILENAME in usrstuff; open text $MYFILENAME2 in usrstuff; thank you