pdb2reaction-workflows-output

name

pdb2reaction-workflows-output

description

Output parsing and multi-step workflow selection for pdb2reaction — `summary.json` schema, `seg_NN/` layout, R/TS/P/IM canonical paths, `bond_changes` interpretation, and the cluster + 1-step / multistep / scan-list / endpoint-MEP / TS-only / DFT//MLIP / stage-by-stage (subcommand-only, gate each stage) recipes plus energy-diagram extraction. TRIGGER on output parsing (`summary.json`, `result.json`, `seg_NN/`), extracting barriers / ΔE / Gibbs for a paper, choosing between multi-input / scan-list / endpoint-MEP / TS-only modes, or running the pipeline subcommand-by-subcommand with a success check at each stage (instead of one `all` run). SKIP for single-subcommand syntax (CLI skill) or install / HPC questions.

pdb2reaction Workflows and Output Parsing

Six canonical workflows

1. Cluster + 1-step reaction (multi-input MEP)

You have R and P PDBs (from a published QM study). One step.

pdb2reaction all -i 1.R.pdb 3.P.pdb \
    -c 'SAM,GPP,MG' -l 'SAM:1,GPP:-3' \
    --tsopt --thermo \
    -o result_mep

Result: result_mep/segments/seg_NN/{reactant,ts,product}.pdb, summary.json["segments"][0]["barrier_kcal"].

2. Multi-step recursive (multi-input MEP, recursive segmentation)

You have R and P. The mechanism is multi-step, but you don't have intermediates handy. With --refine-path True, path-search recursively segments by detecting bond changes (the default single-pass path-opt does not).

pdb2reaction all -i 1.R.pdb 3.P.pdb \
    -c '...' -l '...' \
    --refine-path True \
    --tsopt --thermo \
    -o result_mep

With --refine-path True, the output summary.json["n_segments"] may be

1 — that's the recursion finding intermediates the inputs didn't contain.

3. Single-input scan-list (when only R is available)

You have just the reactant. Express the reaction as a sequence of distance-restraint scans.

pdb2reaction all -i 1.R.pdb \
    -c '...' -l '...' \
    --scan-lists '[("CS1 SAM 320","C7 GPP 321",1.60)]' \
                 '[("H11 GPP 321","OE2 GLU 186",0.90)]' \
    --tsopt --thermo \
    -o result_scan

Each --scan-lists argument is one stage. See pdb2reaction-cli/all-scan-list.md for syntax details.

4. Endpoint-MEP with explicit intermediates

You have R, IM₁, IM₂, P from the literature. Pass them all in order:

pdb2reaction all -i 1.R.pdb 2.IM1.pdb 3.IM2.pdb 4.P.pdb \
    -c '...' -l '...' \
    --tsopt --thermo \
    -o result_mep_4pt

With --refine-path True, recursive segmentation still runs between adjacent endpoints, so you don't have to provide every elementary step; the default single-pass path-opt assumes each adjacent pair is one elementary step.

5. TS-only validation (existing TS candidate)

You have a TS guess from another code or a prior run. Skip extract / path-search:

pdb2reaction tsopt -i ts.xyz -q -1 -m 1 -b uma -o result_tsopt
pdb2reaction freq  -i result_tsopt/final_geometry.xyz -q -1 -m 1 -b uma -o result_freq
pdb2reaction irc   -i result_tsopt/final_geometry.xyz -q -1 -m 1 -b uma -o result_irc

Or use pdb2reaction all with a single -i (collapses to TS-only mode automatically; see pdb2reaction-cli/all-ts-only.md).

6. DFT//MLIP refinement

After any of the above, refine R / TS / P energies at DFT level:

pdb2reaction dft -i seg_01/reactant.pdb \
    -l 'SAM:1,GPP:-3' \
    --func-basis 'wb97m-v/def2-tzvpd' \
    --engine gpu \
    -o dft_R
pdb2reaction dft -i seg_01/ts.pdb       -l '...' --func-basis '...' -o dft_TS
pdb2reaction dft -i seg_01/product.pdb  -l '...' --func-basis '...' -o dft_P

Composite the energies with energy-diagram (see below).

Stage-by-stage execution (subcommand-only, gate each stage)

Run the pipeline as separate subcommands instead of one pdb2reaction all when you want to judge each stage's success before spending GPU time on the next — e.g. confirm path-search found the right segments / bond changes before optimizing a TS, or validate the TS (one imaginary mode + correct IRC connectivity) before thermo / DFT. By default pdb2reaction all runs this chain (the MEP stage is single-pass path-opt; pass --refine-path True to swap in recursive path-search):

[extract] → path-opt → (per reactive seg) tsopt → freq → irc → [freq R/TS/P] → [dft] → energy-diagram

pdb2reaction runs the whole pipeline on a cluster model (the active-site cluster) with a single MLIP backend, so pass the same -l / -q / -m (and --solvent if used) on every stage. After each stage, read its result.json / summary.json status and gate before continuing.

Stage 0 — prep (optional): if you start from full structures, cut the active-site cluster with -c 'RES,...' -r 2.6 (or pre-extract; see pdb2reaction-cli/extract.md). Most staged campaigns start from already-prepared R/P cluster PDBs.

Stage 1 — MEP (path-search)

pdb2reaction path-search -i 1.R.pdb 3.P.pdb -l 'SAM:1,GPP:-3' -b uma -o ps/

GATE (ps/summary.json): status == "success"; inspect n_segments and EACH segment's bond_changes — the intended bonds must be formed AND broken for the right atoms (pdb2reaction-cli/bond-summary.md, pdb2reaction-ts-strategy/SKILL.md). Wrong segmentation / spurious changes → fix chemistry or inputs before any TS work (don't optimize a TS for the wrong step).

Stage 2 — per reactive segment: TS → validate → connectivity (seed = ps/hei_seg_NN.xyz)

pdb2reaction tsopt -i ps/hei_seg_NN.xyz            -l 'SAM:1,GPP:-3' -b uma -o seg_NN/ts
pdb2reaction freq  -i seg_NN/ts/final_geometry.xyz -l 'SAM:1,GPP:-3' -b uma -o seg_NN/freq
pdb2reaction irc   -i seg_NN/ts/final_geometry.xyz -l 'SAM:1,GPP:-3' -b uma -o seg_NN/irc

GATE in order: tsopt result.json status is converged (not not_converged) → freq result.json n_imaginary == 1 (exactly one imaginary frequency) whose mode moves the reacting atoms (0 or >1 → fix via fp64 / --coord-type dlc / --flatten, see pdb2reaction-ts-strategy/SKILL.md §3, before trusting the barrier) → irc result.json status == "completed" and forward/backward endpoints connect the intended R and P (bond changes match this step). A TS that fails any gate is not this elementary step.

Stage 3 — thermochemistry (optional, = all --thermo): run pdb2reaction freq on R / TS / P for the Gibbs/QRRHO profile.

Stage 4 — DFT//MLIP (optional, = all --dft):

pdb2reaction dft -i seg_NN/reactant.pdb -l 'SAM:1,GPP:-3' --func-basis 'wb97m-v/def2-tzvpd' -o seg_NN/dft/R   # repeat for ts, product

GATE: each dft/<state>/result.{json,yaml} shows converged: true.

Stage 5 — energy diagram

pdb2reaction energy-diagram -i "[0.0, 21.5, -0.7]" --label-x "['R','TS','P']" -o diagram.png

Resuming after a walltime hit uses these same commands — see pdb2reaction-cli/all.md "Re-running individual stages". On any non-success status read summary.log, then segments/seg_NN/<stage>/result.json, before retrying. Large IRC/freq (n ≳ 4000 atoms) on a 16 GB GPU can OOM — run pysisyphus bofill_update on CPU.

Output parsing

Schema, per-segment / post-segment keys, R/TS/P canonical paths, programmatic extraction snippets, bond_changes interpretation, and failed-run diagnostics live in summary-json.md.

Energy diagrams

pdb2reaction all writes:

Path	When	Content
<out_dir>/segments/seg_NN/energy_diagram_UMA.png	--tsopt	per-segment MLIP (only when post-processing runs)
<out_dir>/segments/seg_NN/energy_diagram_G_UMA.png	--thermo	+ QRRHO Gibbs
<out_dir>/segments/seg_NN/energy_diagram_DFT.png	--dft	DFT//MLIP electronic
<out_dir>/segments/seg_NN/energy_diagram_G_DFT_plus_UMA.png	--dft --thermo	DFT//MLIP + Gibbs
<out_dir>/energy_diagram_MEP.png	MEP modes (not TS-only)	bare MEP energies (promoted to root)
<out_dir>/energy_diagram_UMA_all.png	--tsopt	aggregated MLIP (only when post-processing runs)
<out_dir>/energy_diagram_G_UMA_all.png	--thermo	aggregated + Gibbs
<out_dir>/energy_diagram_DFT_all.png	--dft	aggregated DFT
<out_dir>/energy_diagram_G_DFT_plus_UMA_all.png	--dft --thermo	aggregated DFT + Gibbs

In TS-only mode the per-segment diagrams land under segments/seg_01/.

To compose a custom diagram from energies of multiple runs, use pdb2reaction-cli/energy-diagram.md:

pdb2reaction energy-diagram \
    -i "[0.0, 21.5, -0.7, 2.2, -18.2]" \
    --label-x "['R','TS1','IM','TS2','P']" \
    -o my_diagram.png

See also

• summary-json.md — summary.json schema, R/TS/P paths, programmatic extraction, bond-change interpretation, failed-run diagnostics.
• pdb2reaction-cli/all.md and the three all-*.md mode files.
• pdb2reaction-cli/{tsopt,freq,irc,dft}.md — per-stage result.json schemas.
• pdb2reaction-cli/bond-summary.md — same bond-change algorithm, standalone.
• pdb2reaction-structure-io/SKILL.md — input file formats that feed these workflows.