Miscellaneous

Force Install¶

pip install --upgrade --no-deps --force-reinstall [package name]

Future API Improvements¶

The following items were identified during the interparticle-interference verification work (see modeling-vs-model_free/explorations/interparticle_quadratic_verification.ipynb) and are recorded here for future consideration.

1. Convenience Wrapper for compute_scd¶

Problem: Computing the SCD (Score of Concentration Dependency) currently requires constructing a DecompositionProxy object and calling compute_scds_impl from molass.Backward.RankEstimator. There is no simple function that accepts a data path or SecSaxsData and returns an SCD score.

Proposed fix: Add a convenience function (e.g., in molass.InterParticle or molass.Backward) that wraps the full pipeline:

def compute_scd_from_data(ssd_or_path, debug=False):
    """Compute SCD directly from a SecSaxsData object or data folder path."""
    ...

This would also unify with the placeholder in molass.InterParticle.ConcDepend, which currently returns 0 (the real implementation is in molass_legacy.Conc.ConcDepend).

2. High-Level API Exports from molass.__init__¶

Problem: molass.__init__.py only exports get_version. Users must discover and import individual modules (e.g., from molass.DataObjects import SecSaxsData). Tutorial notebooks, the tutorial book, and test scripts all use these explicit imports, but newcomers have no single entry point.

Proposed fix: Re-export the most common user-facing symbols from molass.__init__:

# molass/__init__.py additions
from molass.DataObjects import SecSaxsData
from molass.LowRank import Decomposition
from molass.Guinier import RgCurve

Caveat: This changes the public API surface. Should be coordinated with a minor version bump and verified against all tutorial/test imports to ensure no circular-import issues.