diff --git a/worms/output.py b/worms/output.py index d9a3e54..2f9d09c 100644 --- a/worms/output.py +++ b/worms/output.py @@ -20,27 +20,27 @@ def getmem(): def filter_and_output_results( - criteria, - ssdag, - result, - output_from_pose, - merge_bblock, - db, - output_symmetric, - output_centroid, - output_prefix, - max_output, - max_score0, - max_score0sym, - rms_err_cut, - no_duplicate_bases, - output_only_AAAA, - full_score0sym, - output_short_fnames, - output_only_connected, - null_base_names, - only_outputs, - **kw, + criteria, + ssdag, + result, + output_from_pose, + merge_bblock, + db, + output_symmetric, + output_centroid, + output_prefix, + max_output, + max_score0, + max_score0sym, + rms_err_cut, + no_duplicate_bases, + output_only_AAAA, + full_score0sym, + output_short_fnames, + output_only_connected, + null_base_names, + only_outputs, + **kw, ): sf = ros.core.scoring.ScoreFunctionFactory.create_score_function("score0") if hasattr(ros.core.scoring.symmetry, 'symmetrize_scorefunction'): @@ -77,25 +77,6 @@ def filter_and_output_results( info_file.write(" seg%i_enter seg%i_pdb" % (N - 1, N - 1)) info_file.write("\n") - if True: - # make json files with bblocks for single result - tmp, seenit = list(), set() - for j in range(len(ssdag.verts)): - v = ssdag.verts[j] - ibb = v.ibblock[result.idx[iresult, j]] - bb = ssdag.bbs[j][ibb] - fname = str(bytes(bb.file), 'utf-8') - if fname not in seenit: - for e in db[0]._alldb: - if e['file'] == fname: - tmp.append(e) - seenit.add(fname) - import json - jsonfname = 'tmp_%i.json' % iresult - print('output bblocks to', jsonfname) - with open(jsonfname, 'w') as out: - json.dump(tmp, out) - if output_from_pose: info_file = None nresults = 0 @@ -106,6 +87,25 @@ def filter_and_output_results( print('output skipping', iresult) continue + if False: + # make json files with bblocks for single result + tmp, seenit = list(), set() + for j in range(len(ssdag.verts)): + v = ssdag.verts[j] + ibb = v.ibblock[result.idx[iresult, j]] + bb = ssdag.bbs[j][ibb] + fname = str(bytes(bb.file), 'utf-8') + if fname not in seenit: + for e in db[0]._alldb: + if e['file'] == fname: + tmp.append(e) + seenit.add(fname) + import json + jsonfname = 'tmp_%i.json' % iresult + print('output bblocks to', jsonfname) + with open(jsonfname, 'w') as out: + json.dump(tmp, out) + # print(getmem(), 'MEM ================ top of loop ===============') if iresult % 100 == 0: