Merge pull request #3672 from RosettaCommons/jadolfbr/new_simple_metrics
Add 3 new SimpleMetrics with associated unit and integration tests. Documentation has been updated for this incoming PR.
ResidueSummaryMetric
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The `ResidueSummaryMetric` takes a `PerResidueRealMetric` and summarizes the data in various ways, such as the mean, sum, or the number of residues above, below, or equal to a certain value. This Metric is itself a `RealMetric` and can be used as such in filters, features reporters, etc. Can use cached metric data.
InteractionEnergyMetric
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A metric for measuring the interaction energy between residues using two sets of residue selectors. If residue_selector2 is unset, will use TrueResidueSelector to compare 1 with all other residues. `Rama_prepro` and `pro_close` are ignored by default. Options are included for only including a subset of score types or skipping a set of score types. Uses the EnergyMap to find edges and calculates the energy in that way.
PerResidueClashMetric
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A SimpleMetric that calculates the number of atomic clashes per residue using the LJ radius (at 0) using two residue selectors. Default is to use a soft radius, which reduces it by 33% (the dampening of which can be set.). Does not calculate intra-residue clashes.
Other
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Fix serialization of the SimpleMetric custom_type option.
Add an `is_bonded` function to Conformation and associated unit test.
Change to print out full name of SimpleMetric during RunSimpleMetric's apply function.