MetricRecorder

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MetricRecorder

Record numeric metrics to a tab-delimited text file. Only record metrics every n times using stride. Append ".gz" to filename to use compression.

Note that this is independent of the SimpleMetrics framework.

Currently only torsion angles can be recorded, specified using the TorsionID. The residue can be indicated using absolute Rosetta number (integer) or with the PDB number and chain (integer followed by character).

<MetricRecorder stride="(100 &Size)" filename="(metrics.txt &string)" cumulate_jobs="(0 &bool)" cumulate_replicas="(0 &bool)" prepend_output_name="(0 &bool)" >
  <Torsion rsd="(&string)" type="(&string)" torsion="(&Size)" name="('' &string)"/>
  ...
</MetricRecorder>

If used within MetropolisHastings , the current job output name is prepended to filename. If run with MPI, the cumulate_jobs and cumulate_replicas parameters affect the filename where the metrics are ultimately written. For instance, with the default filename parameter of metrics.txt , input structure name of structname , trajectory number of XXXX , and replica number of YYY , the following names will be generated given the options.

cumulate_jobs=0 cumulate_replicas=0: structname_XXXX_YYY_metrics.txt
cumulate_jobs=0 cumulate_replicas=1: structname_XXXX_metrics.txt
cumulate_jobs=1 cumulate_replicas=0: YYY_metrics.txt
cumulate_jobs=1 cumulate_replicas=1: metrics.txt

If not used within MetropolisHastings, by default the current job output name will not be prepended to the filename, similar to metrics.txt above. If prepend_output_name=1 , then it will be prepended following the format, structname_XXXX_metrics.txt .