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ID | Project | Category | View Status | Date Submitted | Last Update | ||||||||
0000246 | Rosetta | [All Projects] Incorrect Results | public | 2013-04-06 00:21 | 2013-04-06 00:25 | ||||||||
Reporter | amelie | ||||||||||||
Assigned To | |||||||||||||
Priority | normal | Severity | major | Reproducibility | always | ||||||||
Status | new | Resolution | open | ||||||||||
Platform | X86 | OS | Linux | OS Version | CentOS | ||||||||
Product Version | Trunk | ||||||||||||
Fixed in Version | |||||||||||||
Summary | 0000246: energy tables aren't calculated before loading the input structure when using -score:weights score12 | ||||||||||||
Description | When 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 SEQUENCE: 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 Reproduce | rosetta_source/bin/fixbb.linuxgccrelease -database rosetta_database/ -ignore_unrecognized_res -packing:repack_only -score:weights score12 -s 1abc.pdb and rosetta_source/bin/fixbb.linuxgccrelease -database rosetta_database/ -ignore_unrecognized_res -packing:repack_only -score:weights score12.wts -s 1abc.pdb - | ||||||||||||
Additional Information | On (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. | ||||||||||||
Tags | No tags attached. | ||||||||||||
Application(s) Affected | all, presumably | ||||||||||||
Command Line Used | rosetta_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 Files | ![]() ![]() | ||||||||||||
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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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