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IDProjectCategoryView StatusDate SubmittedLast Update
0000246Rosetta[All Projects] Incorrect Resultspublic2013-04-06 00:212013-04-06 00:25
Assigned To 
PlatformX86OSLinuxOS VersionCentOS
Product VersionTrunk 
Fixed in Version 
Summary0000246: energy tables aren't calculated before loading the input structure when using -score:weights score12
DescriptionWhen running with "-score:weights score12" on linux, energy tables are only calculated after a structure has been read in, leading to all initial scores being 0 (and weird repacking results). In contrast, when running with "-score:weights score12.wts", energy tables are calculated before the input structure is loaded.

See change in position of the following lines, and the difference in the .sc files:

core.scoring.etable: Starting energy table calculation
core.scoring.etable: smooth_etable: changing atr/rep split to bottom of energy well
core.scoring.etable: smooth_etable: spline smoothing lj etables (maxdis = 6)
core.scoring.etable: smooth_etable: spline smoothing solvation etables (max_dis = 6)
core.scoring.etable: Finished calculating energy tables.

## -score:weights score12
SCORE: total_score description
SCORE: 0.000 no_extension1a0q_clean_0001

## -score:weights score12.wts

SCORE: total_score dslf_ca_dih dslf_cs_ang dslf_ss_dih dslf_ss_dst fa_atr fa_dun fa_intra_rep fa_pair fa_rep fa_sol hbond_bb_sc hbond_lr_bb hbond_sc hbond_sr_bb omega p_aa_pp pro_close rama ref description
SCORE: 238.616 0.336 12.699 4.605 16.641 -1468.125 248.057 3.242 -33.495 934.874 702.679 -28.539 -205.402 -10.467 -22.163 66.117 -32.967 88.126 28.937 -66.540 with_extension1a0q_clean_0001
Steps To Reproducerosetta_source/bin/fixbb.linuxgccrelease -database rosetta_database/ -ignore_unrecognized_res -packing:repack_only -score:weights score12 -s 1abc.pdb


rosetta_source/bin/fixbb.linuxgccrelease -database rosetta_database/ -ignore_unrecognized_res -packing:repack_only -score:weights score12.wts -s 1abc.pdb -
Additional InformationOn (my) Mac it doesn't make a difference whether the .wts extension is given or not.

For -score:weights soft_rep_design, properly initialized energy tables and scored structures are generated independent of whether .wts was included on the machine affected by the -score:weights score12 issue.
TagsNo tags attached.
Application(s) Affectedall, presumably
Command Line Usedrosetta_source/bin/fixbb.linuxgccrelease -database rosetta_database/ -ignore_unrecognized_res -packing:repack_only -score:weights score12 -s 1abc.pdb
Developer Options
Fixed in SVN Version
Attached Fileslog file icon fixbb.linux.score12.log [^] (9,284 bytes) 2013-04-06 00:23
log file icon fixbb.linux.score12.wts.log [^] (9,385 bytes) 2013-04-06 00:25

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- Issue History
Date Modified Username Field Change
2013-04-06 00:21 amelie New Issue
2013-04-06 00:23 amelie File Added: fixbb.linux.score12.log
2013-04-06 00:25 amelie File Added: fixbb.linux.score12.wts.log

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