The ConstraintClaimer Configuration File

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