the one called harker.py is the program itself. You can execute it with just typing:
and answer with the desired space group the next question. If you want to print out the output, you can do it first to a file with
python harker.py >harker.vectors.for.my.space.group
and then type the space group (no prompt will appear)
the file of name nsp.gr has the symmetry information for the space groups. NOT ALL THE SPACE GROUPS ARE THERE AT PRESENT (I just have some space groups I needed, so the user must need to edit it and add is desired space group. The format is as follows:
each symmetry operation is coded as rotation (9 numbers) and translation (3 numbers) matrices:
x,y,z is 12 0 0 0 12 0 0 0 12 0 0 0
The numbers are always twelths to make all the operations integer ones with no lost of precission. So the 1/3 translation must be coded as 4 and 2 will become 24.