Nothing has to be done here. This part of the tutorial is FYI only to explain some of the generated files and to show where they can be found in the generated directory structure.
After generating a run directory as described in the previous section of this tutorial.
$ setup_run -target SgR145 -method rasrec -dir run_with_restraints [...]
You will find mapped and converted restraint files in run_with_restraints/SgR145/nmr_data
and the file setup_init.tpb
in run_with_restraints/SgR145/run
$ cat run_with_restraints/SgR145/run/setup_init.tpb CLAIMER ConstraintClaimer file ../inputs/nmr_data/SgR145.manual_noQF.cst FULLATOM CENTROID SKIP_REDUNDANT 0 FILTER_WEIGHT 1.00 FILTER_NAME SgR145.manual_noQF END_CLAIMER CLAIMER ConstraintClaimer file ../inputs/nmr_data/SgR145.final_noQF.cst.centroid CENTROID SKIP_REDUNDANT 0 FILTER_WEIGHT 1.00 FILTER_NAME SgR145.final_noQF_cen END_CLAIMER CLAIMER ConstraintClaimer file ../inputs/nmr_data/SgR145.final_noQF.cst FULLATOM NO_CENTROID SKIP_REDUNDANT 0 FILTER_WEIGHT 1.00 FILTER_NAME SgR145.final_noQF END_CLAIMER CLAIMER ConstraintClaimer file ../inputs/nmr_data/SgR145.final_QFall.cst.centroid CENTROID SKIP_REDUNDANT 0 COMBINE_RATIO 2 FILTER_WEIGHT 1.00 FILTER_NAME SgR145.final_QFall_cen END_CLAIMER CLAIMER ConstraintClaimer file ../inputs/nmr_data/SgR145.final_QFall.cst FULLATOM NO_CENTROID SKIP_REDUNDANT 0 COMBINE_RATIO 2 FILTER_WEIGHT 1.00 FILTER_NAME SgR145.final_QFall END_CLAIMER
This file-type belongs to the TopologyBroker module of ROSETTA and is here used to have detailed control over the use of the constraints during abinitio (low-resolution) and relax (high-resolution) sampling stages of the RASREC or abrelax CS-Rosetta protocols. Each block CLAIMER...END_CLAIMER refers to an individual set of restraints (input file). The individual settings have the following meansings
Keyword (case sensitive) | Meaning | Default | |
---|---|---|---|
file/FILE | load restraints from this file | no default: argument required | |
FULLATOM | use this restraint set with full-atom models | do not use restraints with fullatom | |
NO_CENTROID | do not use this restraint set with centroid models | use restraints with centroid | |
CENTROID | use this restraint set with centroid models | this is default anyway | |
COMBINE_RATIO | combine randomly selected groups of X restraints into an ambiguous restraint | 1 | |
FILTER_WEIGHT | possiblity to up- or downweight the respective restraint set for selection of structures into the pool | 1.0 | |
FILTER_NAME | score-column header name in SCORE: line of output decoys for this restraint set | n/a |