Reply-To: | | [log in to unmask][log in to unmask]> Date: Mon May 13 13:02:22 2019 -0700
Refactor nonbonded_overlaps: use program template.
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91181a14913a79be691da6b64f91c0c856696400 cctbx/geometry_restraints/nonbonded_overlaps.py | 2 +- .../geometry_restraints/tst_nonbonded_overlaps.py | 62 ++-- mmtbx/command_line/nonbonded_overlaps.py | 400 +++++++++++---------- mmtbx/programs/nonbonded_overlaps.py | 177 +++++++++ 4 files changed, 417 insertions(+), 224 deletions(-)
diff --git a/cctbx/geometry_restraints/nonbonded_overlaps.py b/cctbx/geometry_restraints/nonbonded_overlaps.py index 1f49630b2..dbffc6091 100644 --- a/cctbx/geometry_restraints/nonbonded_overlaps.py +++ b/cctbx/geometry_restraints/nonbonded_overlaps.py @@ -540,7 +540,7 @@ class info(object): rec_list.extend(d[1:3]) rec_list.append(d[3]-d[4]) rec_list.append('1'*bool(d[5]) + ' '*(not bool(d[5]))) - print rec_list + #print rec_list ptr = 0 if rec_list[5].strip(): ptr=1 argmented_counts[ptr] += _adjust_count(rec_list[4]) diff --git a/cctbx/geometry_restraints/tst_nonbonded_overlaps.py b/cctbx/geometry_restraints/tst_nonbonded_overlaps.py index ab34e683e..abb6e8c1d 100644 --- [...][log in to unmask] |