MantisBT - Rosetta
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0000028Rosetta[All Projects] Bad Codingpublic2012-06-26 08:382012-06-27 17:18
smlewis 
momeara 
lowminoralways
resolvedfixed 
All platformsAnyAny
 
 
fixbb integration test
integration.py fixbb
49635
0000028: 1L2Y produces warnings in fixbb integration test
1L2Y produces warnings in the fixbb integration test:

core.io.pdb.file_data: [ WARNING ] discarding 7 atoms at position 1 in file 1l2y.pdb. Best match rsd_type: ASN_p:NtermProteinFull
core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 2 in file 1l2y.pdb. Best match rsd_type: LEU
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 3 in file 1l2y.pdb. Best match rsd_type: TYR
core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 4 in file 1l2y.pdb. Best match rsd_type: ILE
core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 5 in file 1l2y.pdb. Best match rsd_type: GLN
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 6 in file 1l2y.pdb. Best match rsd_type: TRP
core.io.pdb.file_data: [ WARNING ] discarding 8 atoms at position 7 in file 1l2y.pdb. Best match rsd_type: LEU
core.io.pdb.file_data: [ WARNING ] discarding 11 atoms at position 8 in file 1l2y.pdb. Best match rsd_type: LYS
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 9 in file 1l2y.pdb. Best match rsd_type: ASP
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 10 in file 1l2y.pdb. Best match rsd_type: GLY
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 11 in file 1l2y.pdb. Best match rsd_type: GLY
core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 12 in file 1l2y.pdb. Best match rsd_type: PRO
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 13 in file 1l2y.pdb. Best match rsd_type: SER
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 14 in file 1l2y.pdb. Best match rsd_type: SER
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 15 in file 1l2y.pdb. Best match rsd_type: GLY
core.io.pdb.file_data: [ WARNING ] discarding 10 atoms at position 16 in file 1l2y.pdb. Best match rsd_type: ARG
core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 17 in file 1l2y.pdb. Best match rsd_type: PRO
core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 18 in file 1l2y.pdb. Best match rsd_type: PRO
core.io.pdb.file_data: [ WARNING ] discarding 6 atoms at position 19 in file 1l2y.pdb. Best match rsd_type: PRO
core.io.pdb.file_data: [ WARNING ] discarding 2 atoms at position 20 in file 1l2y.pdb. Best match rsd_type: SER_p:CtermProteinFull
integration.py fixbb
Suggested fixes: replace 1l2y with a rosetta-output PDB, or grep -v the hydrogens
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Issue History
2012-06-26 08:38smlewisNew Issue
2012-06-27 11:56momearaFixed in SVN Version => 49635
2012-06-27 11:56momearaNote Added: 0000017
2012-06-27 11:56momearaStatusnew => closed
2012-06-27 11:56momearaAssigned To => momeara
2012-06-27 11:56momearaResolutionopen => fixed
2012-06-27 17:18delucaslStatusclosed => resolved

Notes
(0000017)
momeara   
2012-06-27 11:56   
This is really a problem with Rosetta's hydrogen naming convention. Until it is made standards compliant the solution is to use rosetta_tools/convert_hatm_names.py