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IDProjectCategoryView StatusDate SubmittedLast Update
0000278Rosetta[All Projects] Input Handlingpublic2013-05-31 10:032014-07-19 10:55
Assigned Tormoretti 
PlatformOSOS Version
Product Version3.4 
Fixed in Version 
Summary0000278: AtomPairConstraint does not check existence of atoms (?)
DescriptionThis is a bug I've run into in old versions of Rosetta (3.4 and earlier). A casual reading of trunk suggests this has been fixed but we need to check it.

AtomPairConstraint does not appear to check if atoms actually exist before attempting to apply constraints. If you pass fullatom constraints into centroid mode, where the sidechain atoms do not exist, the constraint functions look at garbage atom positions and return garbage constraint scores. Occasional crashes occur from segfaults, but usually it looks at allocated but inappropriate memory.

Here's a 3.4 example. [^]

I have not yet attempted to reproduce this in trunk.
TagsNo tags attached.
Application(s) Affecteddocking in particular, anything with fullatom/centroid mode and constraints
Command Line Used-cst_file file_with_atompairconstraints
Developer Options
Fixed in SVN Version???
Attached Files

- Relationships

-  Notes
amw579 (Administrator)
2013-08-15 10:02

OK, do you mean that this _only_ happens when the reason the atoms don't exist is because of centroid mode? Or are you concerned that this is a general failure mode when atoms don't exist?

It's definitely not true in the general case--just weeks ago I was dinged for constraining nonexistent atoms--but maybe it's somehow a specific-to-centroid-mode problem.
rmoretti (Attentive Developer)
2014-07-19 10:54

It's definitely been fixed by 2013wk52. This has been tested with centroid poses & sidechain constraints.

AtomPairConstraint used core::pose::named_atom_id_to_atom_id(), which checks for existence and raises EXCN_AtomNotFound if the atom is not found.

- Issue History
Date Modified Username Field Change
2013-05-31 10:03 smlewis New Issue
2013-08-15 10:02 amw579 Note Added: 0000313
2014-07-19 10:54 rmoretti Fixed in SVN Version => ???
2014-07-19 10:54 rmoretti Note Added: 0000350
2014-07-19 10:54 rmoretti Status new => resolved
2014-07-19 10:54 rmoretti Resolution open => fixed
2014-07-19 10:54 rmoretti Assigned To => rmoretti

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