Add IntaRNAeval for predefined RNA–RNA interaction energies - #251
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Alexander-Mitrofanov wants to merge 1 commit into
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Alexander-Mitrofanov wants to merge 1 commit into
Alexander-Mitrofanov wants to merge 1 commit into
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this PR got broken on github.. replaced by #252 |
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Adds
--rriand theIntaRNAevalpersonality to evaluate predefined RNA–RNA interactions through the existing energy models and output handlers. For example,IntaRNAeval -t GGGG -q CCCC --rri='1||||&1||||:2||&2||'reports the energies of both supplied structures without searching for replacements.The new
PredictorEvalOnlyvalidates colon-separatedhybridDBinput, including shifted indices, bounds, pairing balance and complementarity. Evaluation requires one query and target, ignores prediction and output-filter constraints with INFO messages, and retains energy/accessibility settings. Distinct structures are reported in input order, including positive energies; duplicate structures count once. Direct reporting preserves different internal pairings with identical energies and boundaries. Partition functions and trackers describe only the supplied structures. Unavailable energies under the chosen accessibility/energy model fail with a diagnostic.Includes API/CLI regression tests, installation of the personality through the existing mechanism, README/CLI documentation and both ChangeLog entries.
Validation on Linux with GCC 14 and the bundled Kokkos mdspan backend:
make tests -j2: 73,801 assertions in 50 API cases and all three CLI suites pass in each build.make install: installedIntaRNAevalcommand works; every installed public header compiles independently; an external evaluation consumer compiles, links and runs using pkg-config and the documented Easylogging++ initialization/flags.make dist: includes the new predictor and regression tests.git diff --checkpasses.Fixes #184.