Commit 2f578e96 authored by Giovanni La Mura's avatar Giovanni La Mura
Browse files

Skip sphere coordinates vectors in geometry scaling for SPHERE

parent dba51b49

src/scripts/scale_model.py

+21 −20
Original line number Diff line number Diff line
@@ -229,6 +229,7 @@ def scale_legacy_geom(config): 
        n_groups.append(ni.group())

    nsph = int(n_groups[0])

    output_file.write(file_line)

    if (nsph > 1):

        for si in range(nsph):

            file_line = input_file.readline() # First data line

            file_line = file_line.replace("D", "E").replace("d", "e")