cryoem-halfmap-qc 0.3.2__py3-none-any.whl

cryoem_halfmap_qc-0.3.2.dist-info/METADATA

@@ -0,0 +1,268 @@
+Metadata-Version: 2.4
+Name: cryoem-halfmap-qc
+Version: 0.3.2
+Summary: Local map reliability from cryo-EM density and half-maps
+Author: Sarthak Mohanty
+License: MIT
+Project-URL: Repository, https://github.com/sarthaktexas/cryoem-halfmap-qc
+Project-URL: Zenodo, https://doi.org/10.5281/zenodo.20618526
+Keywords: cryo-em,half-map,reliability,mrc,structural-biology
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python :: 3
+Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=1.24
+Requires-Dist: scipy>=1.10
+Requires-Dist: mrcfile>=1.4
+Requires-Dist: matplotlib>=3.7
+Requires-Dist: gemmi>=0.6
+Requires-Dist: seaborn>=0.13
+Requires-Dist: pandas>=2.0
+Requires-Dist: biopython>=1.80
+Requires-Dist: tqdm>=4.60
+Provides-Extra: dev
+Requires-Dist: build; extra == "dev"
+Requires-Dist: twine; extra == "dev"
+Dynamic: license-file
+
+# cryoem-halfmap-qc
+
+[![DOI](https://zenodo.org/badge/1262218538.svg)](https://doi.org/10.5281/zenodo.20618526)
+
+Python tools for **local map reliability** in cryo-EM reconstructions: density statistics, half-map reproducibility, windowed local FSC (Å), a reproducibility score (H_repro), and build/caution/omit zones.
+
+The goal is to test whether inexpensive map features track **half-map cross-correlation** and **local FSC** well enough to guide modeling. This is **not** a claim that density alone defines molecular flexibility.
+
+All volumes use NumPy 3D arrays in `(Z, Y, X)` order (section, row, column), consistent with typical `mrcfile` layouts.
+
+---
+
+## Install
+
+**PyPI:** not published yet (`pip install cryoem-halfmap-qc` will fail until the first release is uploaded). See [Publishing to PyPI](#publishing-to-pypi) below.
+
+Until then, install from GitHub or a local checkout:
+
+```bash
+git clone https://github.com/sarthaktexas/cryoem-halfmap-qc.git
+cd cryoem-halfmap-qc
+pip install -e .
+
+# or without cloning:
+pip install "git+https://github.com/sarthaktexas/cryoem-halfmap-qc.git@v0.3.2"
+```
+
+This installs the **`halfmap-qc`** command on your PATH (PyPI package name will be `cryoem-halfmap-qc` once published).
+
+**Help & interactive mode:**
+
+```bash
+halfmap-qc                  # interactive menu (when run in a terminal)
+halfmap-qc help             # full command reference
+halfmap-qc --help           # argparse summary + examples
+halfmap-qc cohort --help    # flags for one subcommand
+halfmap-qc interactive      # menu explicitly
+```
+
+**Dependencies:** NumPy, SciPy, mrcfile, Matplotlib, gemmi, pandas.
+
+---
+
+## Data layout
+
+Cryo-EM maps are **not** stored in this repository (too large for git). After cloning, create local directories:
+
+```text
+data/emd_<ID>-<label>/     # deposited map + half-maps (.map or .mrc)
+outputs/emd_<ID>/           # pipeline products (created by scripts)
+cohort/manifest.csv         # EMDB IDs, relative paths, contours, validation labels
+```
+
+Download deposited and half maps from [EMDB](https://www.ebi.ac.uk/emdb/). Use the depositor-recommended contour for each entry (listed in `cohort/manifest.csv`). See [docs/COHORT.md](docs/COHORT.md) for download status and pipeline progress.
+
+---
+
+## Quick start
+
+Run from the project root (where `data/` and `cohort/manifest.csv` live).
+
+**Single-map features:**
+
+```bash
+halfmap-qc features path/to/map.mrc --out map_features.npz --float32
+# shorthand (legacy): halfmap-qc path/to/map.mrc --out map_features.npz --float32
+```
+
+**Typical workflow** (features on avg-of-halves; reliability MRCs on deposited primary grid):
+
+```bash
+EMD=49450
+CONTOUR=0.116
+DATA=data/emd_${EMD}-mgtA_e2p+e1
+
+halfmap-qc analyze \
+  --features "${DATA}/emd_${EMD}_avg_features_t0116.npz" \
+  --half1 "${DATA}/emd_${EMD}_half_map_1.map" \
+  --half2 "${DATA}/emd_${EMD}_half_map_2.map" \
+  --reference "${DATA}/emd_${EMD}.map" \
+  --contour "${CONTOUR}" \
+  --out-dir "outputs/emd_${EMD}/analysis"
+
+halfmap-qc reliability --emd-id "${EMD}" --contour "${CONTOUR}" \
+  --features "${DATA}/emd_${EMD}_avg_features_t0116.npz" \
+  --halfmap-npz "outputs/emd_${EMD}/analysis/halfmap_metrics.npz"
+```
+
+**Cohort batch** (all active manifest entries with local data):
+
+```bash
+halfmap-qc cohort --pending
+```
+
+**ARC / SLURM** (one map per array task; save a local `*.sbatch` — not in git):
+
+```bash
+# After pip install -e . and rsync data/ + cohort/manifest.csv to $SCRATCH/thesis
+N=$(($(halfmap-qc cohort-ids | wc -l) - 1))
+sbatch --account=wrz135 --array=0-${N} --cpus-per-task=4 --mem=32G --time=00:45:00 \
+  --wrap='halfmap-qc cohort --emd-id $(halfmap-qc cohort-ids | sed -n "$((SLURM_ARRAY_TASK_ID+1))p")'
+```
+
+Or save a multi-line script as e.g. `~/halfmap-qc_array.sbatch` (gitignored) and `sbatch --array=0-${N} ~/halfmap-qc_array.sbatch`.
+
+---
+
+## CLI (`halfmap-qc`)
+
+| Command | Purpose |
+| --- | --- |
+| *(no args, TTY)* | Interactive menu |
+| `halfmap-qc help` | Full reference + install notes |
+| `halfmap-qc features` | Local density / multiscale features → `.npz` |
+| `halfmap-qc analyze` | Windowed half-map CC + feature correlations |
+| `halfmap-qc reliability` | Reliability score, build zones, MRC export |
+| `halfmap-qc cohort` | Batch pipeline from `cohort/manifest.csv` |
+| `halfmap-qc cohort-ids` | Print EMDB IDs (for SLURM array jobs) |
+| `halfmap-qc interactive` | Interactive menu (same as bare `halfmap-qc`) |
+
+Legacy: `python -m cryoem_mrc` still works (same as `halfmap-qc features`).
+
+## Publishing to PyPI
+
+One-time setup:
+
+1. Create an account at [pypi.org](https://pypi.org/account/register/) (and optionally [test.pypi.org](https://test.pypi.org/) for a dry run).
+2. On PyPI → **Your projects** → **Add new project** → name it `cryoem-halfmap-qc` (or claim it when uploading).
+3. On PyPI → **Account settings** → **Publishing** → **Add a new pending publisher**:
+   - PyPI project: `cryoem-halfmap-qc`
+   - Owner: `sarthaktexas` (your GitHub user/org)
+   - Repository: `cryoem-halfmap-qc`
+   - Workflow: `publish.yml`
+   - Environment: (leave blank unless you use one)
+
+Release:
+
+```bash
+# bump version in pyproject.toml first, then:
+git add pyproject.toml cryoem_mrc/__init__.py
+git commit -m "Release v0.3.2"
+git tag v0.3.2
+git push origin main --tags
+```
+
+On GitHub → **Releases** → **Draft a new release** → choose tag `v0.3.2` → **Publish release**. The [`.github/workflows/publish.yml`](.github/workflows/publish.yml) workflow builds the wheel and uploads to PyPI.
+
+Test install after publish:
+
+```bash
+pip install cryoem-halfmap-qc
+halfmap-qc --version
+```
+
+Manual upload (without GitHub Actions):
+
+```bash
+pip install build twine
+python -m build
+twine upload dist/*
+```
+
+## Scripts (thesis / optional)
+
+Thesis figure runners (`scripts/rerun_all_figures.py`, `scripts/run_cohort_summary_figures.py`, Figma export scripts, etc.) and `cryoem_mrc/thesis_figures.py` are **local-only** (gitignored) like `figma-plugins/`. Clone the repo on a machine that already has those files, or keep a local copy from before they were untracked.
+
+---
+
+## Python API (high level)
+
+```python
+import numpy as np
+from cryoem_mrc import load_full_and_half_maps, run_pipeline, half_map_local_metrics
+from cryoem_mrc.reliability import compute_reliability_maps, classify_build_zones
+
+bundle = load_full_and_half_maps(
+    "full.mrc", "half1.mrc", "half2.mrc", dtype=np.float32, resample_if_needed=True
+)
+metrics = half_map_local_metrics(bundle.half1, bundle.half2, window=5)
+# metrics["windowed_halfmap_correlation"], etc.
+
+features = run_pipeline("map.mrc", use_float32=True)
+reliability = compute_reliability_maps(
+    bundle.half1, bundle.half2,
+    density_normalized=features["density_normalized"],
+    window=5,
+)
+zones = classify_build_zones(reliability["reliability_score"])
+```
+
+**Package modules:** `io`, `map_grid`, `local_stats`, `multiscale`, `half_map_repro`, `local_fsc`, `mechanics`, `reliability`, `analysis`, `structure_validation`. Path helpers: `cryoem_mrc/repo_paths.py`.
+
+---
+
+## Methods summary
+
+- **Windowed half-map correlation** is the fast internal reproducibility target for feature validation; **local FSC resolution (Å)** is the field-standard reference.
+- **Local FSC** is computed in-repo (`cryoem_mrc.local_fsc`); external BlocRes / ResMap / MonoRes maps are not loaded.
+- **H_repro** is the windowed gradient-constraint map *V* (legacy export name; ranked as **reliability_score**); **reliability_score** is an in-mask percentile used for build/caution/omit terciles. Resolvability gating uses windowed half-map CC or local FSC, not a separate disagreement map.
+- **Local variance** is often the strongest single feature predictor of windowed half-map correlation.
+
+**Thesis prose:** full narrative draft in [docs/THESIS_NARRATIVE.md](docs/THESIS_NARRATIVE.md). Writing guide and defense notes in [docs/THESIS_AND_PUBLICATION.md](docs/THESIS_AND_PUBLICATION.md).
+
+---
+
+## Tests
+
+```bash
+python -m unittest discover -s tests -v
+```
+
+---
+
+## Citation
+
+**Before the manuscript is published**, cite the software with the Zenodo concept DOI (resolves to the latest release; pin `v0.3.2` or a commit hash for exact reproducibility):
+
+```bibtex
+@software{mohanty2026cryoem_halfmap_qc,
+  author = {Mohanty, Sarthak},
+  title = {cryoem-halfmap-qc: local map reliability from cryo-EM density and half-maps},
+  year = {2026},
+  doi = {10.5281/zenodo.20618526},
+  url = {https://doi.org/10.5281/zenodo.20618526},
+  version = {0.3.2}
+}
+```
+
+GitHub also reads [CITATION.cff](CITATION.cff) for the **Cite this repository** button.
+
+**After publication**, cite the paper as the primary reference. Also cite this Zenodo archive when you need the exact pipeline version used in the work.
+
+When the manuscript exists, add a `preferred-citation` block to `CITATION.cff` (template included there) and drop the BibTeX for the article into this section.
+
+## License
+
+MIT License. See [LICENSE](LICENSE).

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cryoem_halfmap_qc-0.3.2.dist-info/WHEEL

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cryoem_halfmap_qc-0.3.2.dist-info/entry_points.txt

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+[console_scripts]
+halfmap-qc = cryoem_mrc.cli:main

cryoem_halfmap_qc-0.3.2.dist-info/licenses/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2026 Sarthak Mohanty
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

cryoem_halfmap_qc-0.3.2.dist-info/top_level.txt

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+cryoem_mrc
+style

cryoem_mrc/__init__.py

@@ -0,0 +1,135 @@
+"""Cryo-EM MRC density map feature extraction pipeline."""
+
+try:
+    from importlib.metadata import version as _pkg_version
+
+    __version__ = _pkg_version("cryoem-halfmap-qc")
+except Exception:
+    __version__ = "0.3.2"
+
+from .analysis import (
+    BinnedRelationship,
+    FeatureCorrelation,
+    MaskedAnalysisResult,
+    binned_feature_by_target,
+    build_contour_mask,
+    compute_feature_target_correlations,
+    half_map_local_metrics_chunked,
+    plot_feature_vs_target_scatter,
+    plot_halfmap_metric_histogram,
+    write_correlation_csv,
+    write_summary_text,
+)
+from .half_map_repro import (
+    half_map_local_metrics,
+    plot_half_map_metric_distributions,
+    save_half_map_metrics_mrc,
+)
+from .io import load_mrc, save_rigidity_mrc, save_volume_like_reference
+from .local_fsc import compute_local_fsc_resolution, save_local_fsc_resolution_mrc
+from .local_stats import sliding_local_statistics_pipeline
+from .local_resolution_io import (
+    LocalResolutionGridReport,
+    LocalResolutionSource,
+    build_dataset_from_pipeline,
+    export_masked_feature_dataset,
+    load_local_resolution_map,
+    resample_local_resolution_onto_reference,
+    verify_local_resolution_matches_reference,
+)
+from .map_grid import (
+    FullHalfMapBundle,
+    GridAlignmentReport,
+    MapGrid,
+    ensure_same_grid,
+    load_full_and_half_maps,
+    load_map_grid,
+    resample_volume_onto_grid,
+    verify_grid_alignment,
+    verify_same_grid_as_reference,
+)
+from .multiscale import group_multiscale_features
+from .pipeline import (
+    load_feature_maps,
+    run_pipeline,
+    save_feature_maps,
+    save_feature_maps_npy,
+)
+from .mechanics import (
+    compute_mechanics_headlines,
+    compute_mechanics_maps,
+    fluctuation_constraint_decomposition,
+)
+from .reliability import (
+    attach_reliability_to_features,
+    classify_build_zones,
+    compute_reliability_maps,
+    save_build_zone_mrc,
+    save_reliability_mrc,
+)
+from .rigidity import compute_rigidity_map
+from .visualize import (
+    plot_central_orthogonal_slices,
+    plot_feature_slices,
+    plot_rigidity_inspection,
+    plot_volume_histogram,
+    rigidity_inspection_keys,
+)
+
+__all__ = [
+    "load_mrc",
+    "save_volume_like_reference",
+    "save_rigidity_mrc",
+    "run_pipeline",
+    "save_feature_maps",
+    "save_feature_maps_npy",
+    "load_feature_maps",
+    "group_multiscale_features",
+    "compute_mechanics_headlines",
+    "compute_mechanics_maps",
+    "fluctuation_constraint_decomposition",
+    "attach_reliability_to_features",
+    "classify_build_zones",
+    "compute_reliability_maps",
+    "save_build_zone_mrc",
+    "save_reliability_mrc",
+    "compute_rigidity_map",
+    "plot_feature_slices",
+    "plot_rigidity_inspection",
+    "rigidity_inspection_keys",
+    "compute_local_fsc_resolution",
+    "save_local_fsc_resolution_mrc",
+    "LocalResolutionSource",
+    "LocalResolutionGridReport",
+    "load_local_resolution_map",
+    "resample_local_resolution_onto_reference",
+    "verify_local_resolution_matches_reference",
+    "export_masked_feature_dataset",
+    "build_dataset_from_pipeline",
+    "MapGrid",
+    "GridAlignmentReport",
+    "FullHalfMapBundle",
+    "load_map_grid",
+    "verify_grid_alignment",
+    "verify_same_grid_as_reference",
+    "resample_volume_onto_grid",
+    "ensure_same_grid",
+    "load_full_and_half_maps",
+    "sliding_local_statistics_pipeline",
+    "half_map_local_metrics",
+    "save_half_map_metrics_mrc",
+    "plot_half_map_metric_distributions",
+    "plot_central_orthogonal_slices",
+    "plot_volume_histogram",
+    "BinnedRelationship",
+    "FeatureCorrelation",
+    "MaskedAnalysisResult",
+    "binned_feature_by_target",
+    "build_contour_mask",
+    "compute_feature_target_correlations",
+    "half_map_local_metrics_chunked",
+    "plot_feature_vs_target_scatter",
+    "plot_halfmap_metric_histogram",
+    "write_correlation_csv",
+    "write_summary_text",
+]