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IDProjectCategoryView StatusDate SubmittedLast Update
0000091Rosetta[All Projects] Incorrect Resultspublic2012-08-30 13:312013-04-10 19:17
Assigned ToSergey 
PlatformOSOS Version
Product VersionTrunk 
Fixed in Version 
Summary0000091: PyMolMover.energy_type() and/or ScoreType enum problem
DescriptionIf one sets the energy type of a PyMolMover (the C++ version, not the Python version, from which the latter inherits) to total_score using PyMolMover.energy_type(total_score), the energy type is instead set to end_of_score_type_enumeration, (which is also the default setting).

All other ScoreTypes work correctly.
Steps To ReproduceIn [1]: from rosetta import *

In [2]: init()

In [3]: pymol = PyMolMover()

In [4]: pymol.energy_type()
Out[4]: rosetta.core.scoring.__scoring_all_at_once_.ScoreType.end_of_score_type_enumeration

In [5]: pymol.energy_type(fa_atr)

In [6]: pymol.energy_type()
Out[6]: rosetta.core.scoring.__scoring_all_at_once_.ScoreType.fa_atr

In [7]: pymol.energy_type(total_score)

In [8]: pymol.energy_type()
Out[8]: rosetta.core.scoring.__scoring_all_at_once_.ScoreType.end_of_score_type_enumeration

In [9]: pymol.energy_type(end_of_score_type_enumeration)

In [10]: pymol.energy_type()
Out[10]: rosetta.core.scoring.__scoring_all_at_once_.ScoreType.end_of_score_type_enumeration
TagsMovers, PyMOL
Application(s) Affectedany using PyMolMover or inheriting from it
Command Line UsedSee Steps To Reproduce Above
Developer Options
Fixed in SVN Version54768
Attached Files

- Relationships

-  Notes
rmoretti (Attentive Developer)
2013-04-02 19:05

It probably should be noted that end_of_score_type_enumeration *is* total_score, at least as far as the C++ enumeration is concerned. In core/scoring/ScoreType.hh where the enumeration values are defined, they're explicitly set as equal.

I think the issue, if there is any, is not so much that the value isn't being set appropriately, but rather that the representation of that enumeration value at the Python level is "ScoreType.end_of_score_type_enumeration", rather than "ScoreType.total_score" (Note that the name strings as accessed through the ScoreTypeManager shouldn't suffer this problem.)
Labonte (Developer)
2013-04-10 15:15

Ok, not really a bug then, but I still think it is a potential issue of confusion for end users of PyRosetta. Maybe there is a way to intercept it at the Python end to make it more clear to users....
Sergey (Administrator)
2013-04-10 19:15
edited on: 2013-04-10 19:16

Just committed fix for this (r54768). Please see if it works for you.

- Issue History
Date Modified Username Field Change
2012-08-30 13:31 Labonte New Issue
2012-09-03 12:12 Labonte Application(s) Affected any using PyMolObserver or inheriting from it => any using PyMolMover or inheriting from it
2012-09-04 19:31 Labonte Tag Attached: Movers
2012-09-04 19:31 Labonte Tag Attached: PyMOL
2013-04-02 18:20 Labonte Assigned To => Sergey
2013-04-02 18:20 Labonte Status new => assigned
2013-04-02 19:05 rmoretti Note Added: 0000245
2013-04-03 13:30 Sergey Status assigned => acknowledged
2013-04-10 15:15 Labonte Note Added: 0000250
2013-04-10 15:16 Labonte Severity major => minor
2013-04-10 19:15 Sergey Note Added: 0000251
2013-04-10 19:16 Sergey Note Edited: 0000251 View Revisions
2013-04-10 19:17 Sergey Fixed in SVN Version => 54768
2013-04-10 19:17 Sergey Status acknowledged => resolved
2013-04-10 19:17 Sergey Resolution open => fixed

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