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Working on IntaRNA

These instructions apply throughout this repository. Follow more specific AGENTS.md instructions in a subdirectory if present. Keep this guide aligned with the code and build files when their conventions change.

Where to work

  • src/IntaRNA/: the C++ library, including accessibility and energy models, predictors, seed/helix handlers, output handlers and prediction trackers.
  • src/bin/: the executable and CommandLineParsing for CLI options and wiring.
  • tests/: Catch-based API tests; tests/data/: CLI parameters and reference results exercised by tests/runIntaRNA.sh.
  • python/, perl/, R/: companion tools; consult their local documentation when changing them.
  • README.md: user-facing installation, options and library usage. doc/refactor/ records earlier analyses and measurements; its phase-specific branch instructions are historical, not the current contribution workflow.
  • use '\n' (LF) as sole line ending in all text-based files. Convert CRLF to LF in editors or with dos2unix when needed.
  • Use UTF-8 encoding for source and text files.

Build and validation

Use the Autotools build. configure.ac defines requirements and options; .github/workflows/build.yml is the reference for the current platform checks: GCC 14 release/debug on Linux and Apple Clang release on macOS.

C++23 support is required in both the compiler and its standard library. configure checks std::string::contains, std::string::resize_and_overwrite and std::stringstream::view. Do not lower the language standard to work around an old toolchain. Dependencies include Boost, ViennaRNA (>= 2.4.14), zlib, pkg-config and Autotools; OpenMP is used by the default multithreaded build. conda-build-env.yml supplies library/build dependencies, but does not select the C++ compiler. Use the platform setup in CI when needed.

Configure prefers native std::mdspan and otherwise uses the bundled Kokkos headers. INTARNA_USE_STD_MDSPAN in the installed public configuration records the choice; --with-mdspan=std|kokkos can select a backend explicitly. Preserve the upstream headers and licenses in src/mdspan and src/experimental when editing project code; their provenance is recorded in doc/mdspan-storage.md.

From the repository root, with dependencies available in standard locations:

bash autotools-init.sh
./configure
make -j2
make tests -j2

For dependencies in an activated conda environment, replace ./configure with:

./configure --with-vrna="$CONDA_PREFIX" \
  --with-boost="$CONDA_PREFIX" --with-boost-libdir="$CONDA_PREFIX/lib" \
  --with-zlib="$CONDA_PREFIX"

Select the compiler with CC/CXX before configuring. Use --enable-debug for debug checks and --prefix with a writable installation directory when testing installation. CI includes platform-specific linker/OpenMP flags, installation, standalone public-header compilation and an installed pkg-config consumer. Consult those checks for build or public API changes.

  • make tests (also make test) builds the program and runs both the API and CLI regression suites. Failure details are in tests/test-suite.log and the individual tests/*.log files. make V=1 shows compiler/linker commands.
  • For focused API iteration after building the library, use make -C tests runApiTests, then e.g. ./tests/runApiTests '[RNAsequence]'. Run make tests -j2 before submitting implementation changes; include debug validation when changing assertions, bounds or ownership.
  • Add behavior/regression tests to the relevant tests/*_test.cpp; register new test sources in tests/Makefile.am. CLI regressions use paired tests/data/*.parameter and *.testresult files, automatically included by tests/data/Makefile.am; list other fixture types there as needed. Re-run the bootstrap after changing Makefile.am.
  • Explain intentional reference-output changes and verify them independently; do not regenerate expected results merely to make a failure pass.
  • For documentation-only changes, check paths, commands and the diff, and compile any C++ examples. A full C++ rebuild is unnecessary when library, executable and build behavior are unchanged. Report precisely which checks ran and any environmental blockers.

C++ and header conventions

  • Preserve the existing library families and virtual extension points. Use C++23 facilities where they help, while retaining support for the compiler and standard-library combinations covered by CI. Adding a newer library facility may require a configure feature check, not just -std=c++23.
  • Match nearby formatting: tabs for C++ indentation, IntaRNA namespace, INTARNA_..._H_ include guards, and existing class/member naming. Keep edits focused; do not reformat unrelated code or modernize vendored src/easylogging++.* or tests/catch.hpp as part of an ordinary fix.
  • Keep class bodies focused on declarations. Define very short functions explicitly inline after the class definition in the same header, inside the namespace and include guard. Put nontrivial non-template implementations in the corresponding .cpp; keep template definitions visible in headers. RnaSequence.h illustrates the layout. For example:
#ifndef INTARNA_EXAMPLE_H_
#define INTARNA_EXAMPLE_H_

namespace IntaRNA {

class Example {
public:
	/**
	 * Whether computation is complete.
	 * @return true if the result is complete
	 */
	bool
	isComplete() const;

private:
	//! whether computation is complete
	bool complete = false;
};

inline
bool
Example::isComplete() const
{
	return complete;
}

} // namespace IntaRNA

#endif
  • Public headers must include what they use and compile independently when installed. Register new library headers/sources in src/IntaRNA/Makefile.am. Edit configure.ac, Makefile.am and source templates, not generated configure, Makefile.in, Makefile or configuration headers. Keep generated files, binaries and test output out of commits.

Scientific correctness

  • Preserve prediction semantics, CLI defaults and output formats unless the task explicitly changes them. Test energy values, interaction coordinates, traceback and relevant seed/helix/accessibility constraints, not just crashes.
  • Internal sequence positions are zero-based; input/output indices can be shifted. Sequence 2 uses reversed accessibility in energy calculations. Reuse RnaSequence, ReverseAccessibility and offset-wrapper conversions.
  • Use the energy/partition types, unit conversions, infinity sentinels and comparison helpers from general.h. Internal energies use hundredths of kcal/mol; do not mix them with kcal/mol or Boltzmann values.
  • Preserve ownership and lifetimes when introducing RAII or non-owning views. Retain synchronization around shared state and ViennaRNA calls; existing accessibility calculations require serialization for thread safety.
  • For recurrence or predictor changes, extend the relevant regression tests and short-sequence oracles (PredictorTinyOracle_test.cpp and PredictorSeedOracle_test.cpp). For optimizations, compare correctness first, then measure against the base with identical inputs, options, toolchain and thread count; record runtime/memory and any numerical differences.

Documentation and ChangeLog

Document classes and public methods at their declarations using the existing Doxygen /** ... */ style, with a short purpose, @param and @return where applicable. Explain non-obvious index direction, inclusive bounds, units, constraints, ownership and exceptions. Use //! for brief member documentation and implementation comments to explain recurrences and assumptions. Update comments with the code; preserve existing author attribution. Doxygen setup is in doc/doxygen.cfg; update README.md and CLI help for user-visible changes.

Update ChangeLog (exact capitalization) for every introduced change, including documentation, tests and build changes, in the same PR:

  1. Add a concise bullet to the appropriate component/category in the opening "changes in development version since last release" summary.
  2. Prepend a detailed entry below that summary's separator, before the previous dated entry, using YYMMDD Contributor Name. List affected files/classes with *, and explain additions (+), modifications (*) or removals (-) below them. Describe the behavior/reason and link the issue or PR when available.
  3. Retain existing summary bullets and dated history. Do not create a release section or change the package version unless that is part of the task.

Branches and pull requests

Implement each independent change on its own descriptive branch from the intended current base (normally master); use a separate worktree when another task already occupies the checkout. Preserve unrelated local work. For dependent changes, state the dependency and target the appropriate parent branch.

Open a PR for the implementation with a clear title and description covering the target problem/issue, final changes, validation commands and results, and any remaining limitations or compatibility effects. Use Fixes #<issue> only when the PR resolves it fully. Include reproducible measurements for performance claims. Review the final diff and run git diff --check before submitting.