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Revisions №61248

branch: master 「№61248」
Commited by: Vikram K. Mulligan
GitHub commit link: 「6ad331f4312bd97f」 「№4650」
Difference from previous tested commit:  code diff
Commit date: 2020-04-23 19:47:39

Merge pull request #4650 from RosettaCommons/vmullig/internal_hbonds_metric Add a simple metric (and a thin wrapper filter) that computes internal hydrogen bonds in a peptide. This is something that I script over and over in RosettaScripts from the HbondsToResidue filter and some combining filters, producing a Frankenfilter that is both clunky from a user interface standpoint and inefficient from a computational standpoint. (It has to re-evaluate hydrogen bonds for every residue.) It's time I wrote a metric and a wrapper filter for this. This is also something that currently requires me to update residue numbers in my script when a target changes (which is highly prone to user error), but which, with this pull request, will be doable with ResidueSelectors instead (which, if not idiot-proof, is at least idiot-resistant). For this reason, I'll put it in the `Modernize RosetttaScripts` project, too. Tasks: - [x] Add simple metric. - [x] Getters and setters. - [x] Remember that set_hbond_types() should throw if all types are set to false. - [x] XSD function. - [x] parse_my_tag(). - [x] calculate(). - [x] metric(). - [x] CitationManager fxns. - [x] Documentation --> in RosettaCommons/documentation#41 - [x] Add filter that thinly wraps the metric. - [x] Getters and setters. - [x] XSD function. - [x] parse_my_tag(). - [x] apply(). - [x] CitationManager fxns. - [x] Documentation. --> in RosettaCommons/documentation#41 - [x] Unit test. - [x] Integration test. - [x] Beauty. - [x] Make the filter's interface a thinner wrapper for the metric. - [x] Fix cppcheck. - [x] Fix serialization.

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