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how do you test if your rosetta.xxx is indeed correctly built?

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how do you test if your rosetta.xxx is indeed correctly built?
#1

beginner question...

what do you do to assess the quality of the generated executable?
(there is no "make check" or "make test")
Is there some basic tests to run?

Thanks,

Tru

Thu, 2008-04-24 08:04
tru

If you have a rosetta.xxx successfully generated, you can run a simple test with "-s xxx.pdb -design -fixbb -natrot" to get native structure energy information

> beginner question...
>
> what do you do to assess the quality of the generated executable?
> (there is no "make check" or "make test")
> Is there some basic tests to run?
>
> Thanks,
>
> Tru

Mon, 2008-04-28 06:58
yiliu

> If you have a rosetta.xxx successfully generated, you can run a simple test with "-s xxx.pdb -design -fixbb -natrot" to get native structure energy information

[tru@sillage samplerun]$ pwd
/rosetta_documentation/docking/tutorial/examples/samplerun

[tru@sillage samplerun]$ ../../../../../rosetta++/rosetta.intel32-intel9-32bits.stripped -s test.pdb -design -fixbb -natrot
command executed: ../../../../../rosetta++/rosetta.intel32-intel9-32bits.stripped -s test.pdb -design -fixbb -natrot
[T/F OPT]Default FALSE value for [-no_option_display]
[T/F OPT]Default FALSE value for [-args_file]
[STR OPT]Default value for [-paths] paths.txt.
[T/F OPT]Default FALSE value for [-version]
[T/F OPT]Default FALSE value for [-score]
[T/F OPT]Default FALSE value for [-abinitio]
[T/F OPT]Default FALSE value for [-refine]
[T/F OPT]Default FALSE value for [-assemble]
[T/F OPT]Default FALSE value for [-idealize]
[T/F OPT]Default FALSE value for [-relax]
[T/F OPT]Default FALSE value for [-abrelax]
[T/F OPT]Default FALSE value for [-abrelax_mode]
[T/F OPT]New TRUE value for [-design]
[T/F OPT]Default FALSE value for [-onlypack]
[T/F OPT]New TRUE value for [-fixbb]
[T/F OPT]Default FALSE value for [-pack_in_parallel]
[T/F OPT]Default FALSE value for [-directed_design]
[REAL OPT]Default value for [-interface_electrostatic_complementarity_shift] 0
[T/F OPT]Default FALSE value for [-reverse_comp]
[INT OPT]Default value for [-conv_limit_mod] 3
[STR OPT]Default value for [-chain_in_preferred_state] none.
[STR OPT]Default value for [-chain_in_ref_state] none.
[T/F OPT]Default FALSE value for [-rotamerize]
[T/F OPT]Default FALSE value for [-point_mutation]
[T/F OPT]Default FALSE value for [-mcmin_trials]
[T/F OPT]Default FALSE value for [-output_design_movie]
[T/F OPT]Default FALSE value for [-no_new_CG]
[T/F OPT]Default FALSE value for [-multistate]
[T/F OPT]Default FALSE value for [-dna_motifs]
[REAL OPT]Default value for [-motifs_close_enough] 1.20000005
[REAL OPT]Default value for [-motifs_far_dist] 5
[REAL OPT]Default value for [-Motifs_bump_value] 100
[REAL OPT]Default value for [-motifs_match_weight] 1
[INT OPT]Default value for [-motifs_rots_required] 2
....
[REAL OPT]Default value for [-mod_hhrep_height] 1
[REAL OPT]Default value for [-mod_hhrep_width] 1
[REAL OPT]Default value for [-mod_hhrep_center] 2.79999995
[REAL OPT]Default value for [-mod_hhrep_exponent] 4
[REAL OPT]Default value for [-smooth_etable_ljweight] 1.15999997
[REAL OPT]Default value for [-smooth_etable_solvweight] 1.5
[STR OPT]New value for [-s] test.pdb.
Starting structure: test
Reading ../../../../../rosetta_database/Rama_smooth_dyn.dat_ss_6.4
Reading ../../../../../rosetta_database/phi.theta.36.HS.resmooth
Reading ../../../../../rosetta_database/phi.theta.36.SS.resmooth
[STR OPT]Default value for [-atom_vdw_set] default.
[T/F OPT]Default FALSE value for [-IUPAC]
Atom_mode set to all
[STR OPT]Default value for [-paircutoffs] paircutoffs.
Reading ../../../../../rosetta_database/paircutoffs
[T/F OPT]Default FALSE value for [-interface_ds]
[T/F OPT]Default FALSE value for [-decoystats]
set_decoystats_flag: from,to F F
[T/F OPT]Default FALSE value for [-decoyfeatures]
[T/F OPT]Default FALSE value for [-t32s3]
[T/F OPT]Default FALSE value for [-evolution]
[T/F OPT]Default FALSE value for [-evol_recomb]
[T/F OPT]Default FALSE value for [-profile]
[T/F OPT]Default FALSE value for [-dummy_model]
[T/F OPT]Default FALSE value for [-saxs_model]
Profile defined from q = 0 to 1.
ERROR:: Can't find starting structure: ../prepack/test.pdb
ERROR:: Exit from: input_pdb.cc line: 3028

-> *** Can't find starting structure: ../prepack/test.pdb ***
I guess I need another command to generate the "prepacked" pdb ;)

Tru

Mon, 2008-04-28 10:39
tru

It should be the path problem which specified in your path.txt. You might have the "prepacked" directory in your path file but it is not exist on your computer.

> beginner question...
>
> what do you do to assess the quality of the generated executable?
> (there is no "make check" or "make test")
> Is there some basic tests to run?
>
> Thanks,
>
> Tru

Mon, 2008-05-05 06:44
yiliu

> It should be the path problem which specified in your path.txt. You might have the "prepacked" directory in your path file but it is not exist on your computer.

I completely agree to your conclusion, but **how** is the prepacked directory
generated ? I haven't found any informations about it.

Thanks

Wed, 2008-05-07 10:48
tru