midas-pf-odf
Joint per-grain peak-shape inversion of pf-HEDM (point-focused HEDM, also known as scanning 3DXRD) data.
Phase 1 (current): for each grain, fit all of its voxels'
(R_V, ε_V) jointly to image-MSE on measured 3D peak patches, given
voxel→grain assignment as input. Differentiable PyTorch forward;
voxel-summed splat per (spot, scan); closed-form per-spot intensity
scale c_s*.
Phase 2 (later): per-voxel ODF (sub-grain mosaic / GND density) on the same forward.
Notebooks
Worked-example Jupyter notebooks live in notebooks/. They are not shipped with pip install — get them by cloning the MIDAS repository.
Status
Pre-alpha; private. See dev/RESTART.md for the active worklog and resume point.
Where this sits relative to the literature
Henningsson et al. 2020 (J. Appl. Cryst.) introduced PCR / ASR — joint multi-voxel intragranular strain reconstruction from scanning 3DXRD, using peak centroids only. They explicitly call out peak-shape inversion as the next direction (untapped at time of writing). This package takes that step:
- Centroid → peak-shape (image-MSE on
(F, P, P)patches). - Hand-derived Jacobian → autograd / PyTorch.
- Single (R_V, ε_V) per voxel → per-voxel ODF (Phase 2).
The forward model is midas_diffract.HEDMForwardModel; reusable
infrastructure (sparse splatter, ODF parameterizations, held-out CV
selector, sparse-tile chunking) comes from midas_grain_odf.
Quickstart
cd packages/midas_pf_odf
pip install -e .[dev]
python -m pytest tests/ -xvs
Layout
midas_pf_odf/ — public library
simulate.py — synthetic plant (orientation+strain gradients, multi-grain, noise)
forward.py — joint per-grain forward (soft beam gate, voxel-summed splat)
inversion.py — joint inversion driver (Adam / L-BFGS, identifiability knobs)
validation.py — per-voxel RMSE vs plant, held-out R²
io.py — I/O for real data (deferred)
dev/ — implementation plan, paper, notebooks, worklog
tests/ — synthetic round-trip tests
Decisions locked
- Identifiability knob: project ε to mean-zero per grain (default, recommended) or per-voxel-lattice over-parameterized (toggle).
- Smoothness regularizer: off by default (λ_smooth = 0).
- Synthetic source: torch-native simulator inside this package.
- Outlier voxels: soft-mask by held-out R² in the loss.
- Multi-grain parallelism: one grain × one GPU each via parsl (deferred until workflow integration).
- Output schema: parallel HDF5; centroid path untouched (deferred).
1 maintainer
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