Better debugging on CIF file read in. (#356)
Issue #355 indicates that errors in mmCIF parsing are not well handled. This commit attempts to fix that in two ways.
The first is to add a 'from extension' fallback if the from-contents parser doesn't like it. We assume that if you're naming it xyz.pdb, you want it parsed as a PDB.
The second is to print the diagnostics report for mmCIF files to the tracer -- this is what's being used to autodetect mmCIF format, so better transparency of what the failure issue is would be warranted.
Integration test for the PerResidueBfactorMetric simple metric.
Author: Claiborne W. Tydings, Meiler laboratory, Vanderbilt University (claiborne.w.tydings@vanderbilt.edu)
Brief Diff:
Files /home/benchmark/working_dir/main:62147/simple_metrics_b_factor/log and /home/benchmark/working_dir/main:62148/simple_metrics_b_factor/log differ
Full Diff:
diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62147/simple_metrics_b_factor/log /home/benchmark/working_dir/main:62148/simple_metrics_b_factor/log
14c14
< core.import_pose.import_pose: File 'inputs/3gml.pdb' automatically determined to be of type PDB
---
> core.import_pose.import_pose: File 'inputs/3gml.pdb' automatically determined to be of type PDB from contents.