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| """Gamry Reference 620: template-backed reversible cyclic voltammetry from the public redox-couple library. | |
| Library: ``assets/reactions/gamry_ref620_redox_library/templates.json`` (standard potentials with reference electrode | |
| and medium, electron count, aqueous diffusion coefficients linked from the USGS/PHREEQC-based pine library). | |
| The trusted host loads a cell (couple + bulk concentrations + electrode area + reference electrode, optional pH and | |
| explicitly labelled assumption inputs) with ``GamryReference620Runtime.host_load_template_cell``. The agent then | |
| calls ``electrochem.template_cv`` with a triangular scan; the result is a numerical reversible (Nernstian) CV for | |
| planar semi-infinite diffusion (semi-integral method, Grünwald–Letnikov semi-derivative) plus the analytic | |
| Randles–Sevcik forward-peak current. Kinetics (assumed reversible), uncompensated resistance and double-layer | |
| capacitance are explicit host assumptions; the real data are E°, n and D. Agent-visible results never contain the | |
| couple identity or the bulk concentrations. | |
| """ | |
| from __future__ import annotations | |
| import copy | |
| import math | |
| from typing import Any | |
| from ._echem_common import (BOOL, F, LN10, R, T_REF, TEXT, arr, get_template, index_by_id, matches, nullable, num, number, | |
| obj, provenance, public_record) | |
| TEMPLATE_REL = "assets/reactions/gamry_ref620_redox_library/templates.json" | |
| PINE_REL = "assets/expansion_batch04/t4_measure/pine_wavevortex10/diffusion_library.json" | |
| POTENTIAL_LIMIT_V = 11.0 | |
| CURRENT_LIMIT_A = 0.6 | |
| MAX_POINTS_PER_SEGMENT = 1000 | |
| DEFAULT_POINTS_PER_SEGMENT = 500 | |
| TEMPLATE_CAPABILITY_IDS = ("template.list", "template.read", "electrochem.template_cv") | |
| LIMITATIONS = [ | |
| "E° are standard potentials at 298.15 K (unit activity, SHE); no formal-potential medium data or dE°/dT are applied unless the host sets formal_potential_shift_v (assumption).", | |
| "Reversible (Nernstian) single n-electron step assumed; heterogeneous kinetics, coupled chemistry, adsorption and multi-step mechanisms are not modelled.", | |
| "Planar semi-infinite diffusion at the sample temperature using 298.15 K diffusion coefficients; no convection, migration or edge diffusion.", | |
| "Uncompensated resistance and double-layer capacitance are host-supplied assumptions (default 0); capacitive current is added as C_dl*A*dE/dt.", | |
| "Peak currents are read from zero current, not from an extrapolated baseline; IUPAC convention (anodic positive).", | |
| "The ±11 V / ±0.6 A instrument limits are checked; overload is flagged, never clipped silently.", | |
| ] | |
| def _records() -> dict[str, dict[str, Any]]: | |
| return index_by_id(TEMPLATE_REL) | |
| COUPLE_TYPES = ("redox_couple", "redox_couple_nonaqueous") | |
| NONAQUEOUS_REFERENCE_ID = "refel_sce_sat_kcl" # nonaqueous E1/2 values are reported vs aqueous SCE | |
| def couple(substance_id: str) -> dict[str, Any] | None: | |
| rec = get_template(TEMPLATE_REL, substance_id) | |
| return rec if rec and rec.get("record_type") in COUPLE_TYPES else None | |
| def reference_electrode_potential(reference_id: str) -> tuple[float, dict[str, Any] | None]: | |
| if reference_id in ("she", "SHE"): | |
| return 0.0, None | |
| rec = get_template(TEMPLATE_REL, reference_id) | |
| if not rec or rec.get("record_type") != "reference_electrode" or not number(rec.get("potential_vs_she_v")): | |
| raise ValueError("unknown reference electrode") | |
| return float(rec["potential_vs_she_v"]), rec | |
| # ----------------------------------------------------------------------------------------------- host-side cell | |
| CELL_SCHEMA = obj({ | |
| "couple_id": TEXT, | |
| "oxidant_concentration_mol_m3": num("mol/m^3", 0, 1e4), | |
| "reductant_concentration_mol_m3": num("mol/m^3", 0, 1e4), | |
| "electrode_area_m2": num("m^2", exclusive_minimum=0, maximum=1.0), | |
| "temperature_k": num("K", 273.15, 373.15), | |
| "ph": nullable(num("1", -2, 16)), | |
| "reference_electrode_id": TEXT, | |
| "diffusion_override_m2_s": nullable(obj({"oxidant": nullable(num("m^2/s", exclusive_minimum=0, maximum=1e-7)), | |
| "reductant": nullable(num("m^2/s", exclusive_minimum=0, maximum=1e-7))})), | |
| "uncompensated_resistance_ohm": num("ohm", 0, 1e6), | |
| "double_layer_capacitance_f_m2": num("F/m^2", 0, 10.0), | |
| "formal_potential_shift_v": num("V", -2, 2), | |
| }, required=["couple_id", "oxidant_concentration_mol_m3", "reductant_concentration_mol_m3", "electrode_area_m2", | |
| "reference_electrode_id"]) | |
| CELL_DEFAULTS = {"temperature_k": T_REF, "ph": None, "diffusion_override_m2_s": None, "uncompensated_resistance_ohm": 0.0, | |
| "double_layer_capacitance_f_m2": 0.0, "formal_potential_shift_v": 0.0} | |
| def build_cell(cell: dict[str, Any]) -> dict[str, Any]: | |
| """Validate a host cell description and resolve every template quantity; raises ValueError.""" | |
| if not isinstance(cell, dict) or not matches(CELL_SCHEMA, cell): | |
| raise ValueError("cell does not match the template cell schema") | |
| spec = {**CELL_DEFAULTS, **copy.deepcopy(cell)} | |
| rec = couple(spec["couple_id"]) | |
| if rec is None: | |
| raise ValueError("unknown redox couple") | |
| if not rec.get("cv_model_eligible"): | |
| raise ValueError("couple is not eligible for the soluble/soluble reversible CV model") | |
| if spec["oxidant_concentration_mol_m3"] <= 0 and spec["reductant_concentration_mol_m3"] <= 0: | |
| raise ValueError("at least one electroactive partner must be present") | |
| n = int(rec["n_electrons"]) | |
| nonaqueous = rec["record_type"] == "redox_couple_nonaqueous" | |
| proton_stoich = 0.0 if nonaqueous else float(rec.get("proton_stoich") or 0.0) | |
| if proton_stoich and spec["ph"] is None: | |
| raise ValueError("pH required for a proton-coupled couple") | |
| if nonaqueous and (spec["reference_electrode_id"] != NONAQUEOUS_REFERENCE_ID or spec["ph"] is not None): | |
| raise ValueError("nonaqueous E1/2 records are only used against the SCE they were reported on, without pH") | |
| e_ref, ref_rec = reference_electrode_potential(spec["reference_electrode_id"]) | |
| t = float(spec["temperature_k"]) | |
| diffusion = rec.get("diffusion") or {} | |
| override = spec["diffusion_override_m2_s"] or {} | |
| d_ox, d_red = diffusion.get("oxidant_m2_s"), diffusion.get("reductant_m2_s") | |
| d_source = {"oxidant": "library" if number(d_ox) else None, "reductant": "library" if number(d_red) else None} | |
| for side in ("oxidant", "reductant"): | |
| if number(override.get(side)): | |
| if side == "oxidant": | |
| d_ox = float(override[side]) | |
| else: | |
| d_red = float(override[side]) | |
| d_source[side] = "host_assumption" | |
| # Nonaqueous: E1/2 vs SCE is placed on the internal SHE-referenced axis via the same SCE record, so the | |
| # potential reported vs that SCE equals the published E1/2 (no aqueous/nonaqueous junction correction claimed). | |
| e0 = float(rec["e_half_wave_v"]) + e_ref if nonaqueous else float(rec["e_standard_v"]) | |
| slope = R * t * LN10 / F | |
| ph_term = (proton_stoich / n) * slope * float(spec["ph"]) if proton_stoich else 0.0 | |
| # Couples written with OH-: proton_stoich counts OH- produced as H+ equivalents, so E°' needs + (h/n)*k*pKw(T). | |
| hydroxide_stoich = float(rec.get("hydroxide_stoich") or 0.0) | |
| pkw = None | |
| if hydroxide_stoich: | |
| from . import _acidbase | |
| pkw = _acidbase.pkw_at(t)[0] | |
| e_formal_she = e0 - ph_term + ((hydroxide_stoich / n) * slope * pkw if hydroxide_stoich else 0.0) + float(spec["formal_potential_shift_v"]) | |
| return {"spec": spec, "couple_id": rec["substance_id"], "n": n, "e_standard_she_v": None if nonaqueous else e0, | |
| "e_reported_v": float(rec["e_half_wave_v"] if nonaqueous else rec["e_standard_v"]), | |
| "e_reported_scale": "E1/2 vs aqueous SCE (nonaqueous solvent)" if nonaqueous else "E° vs SHE", | |
| "proton_stoich": proton_stoich, | |
| "hydroxide_stoich": hydroxide_stoich, "pkw": pkw, | |
| "e_formal_she_v": e_formal_she, "reference_potential_she_v": e_ref, | |
| "reference_record_source": None if ref_rec is None else ref_rec.get("source"), | |
| "d_ox": d_ox if number(d_ox) else None, "d_red": d_red if number(d_red) else None, "d_source": d_source, | |
| "record_provenance": provenance(TEMPLATE_REL, rec)} | |
| # ----------------------------------------------------------------------------------------------- CV model | |
| def _surface_term(c_ox: float, c_red: float, sq_ox: float, sq_red: float, log_theta: float) -> float: | |
| """Semi-integral M with Nernst surface ratio theta = C_O(0)/C_R(0) = exp(log_theta).""" | |
| if log_theta > 0: | |
| inv = math.exp(-min(log_theta, 700.0)) | |
| return (c_ox * inv - c_red) / (inv / sq_ox + 1.0 / sq_red) | |
| theta = math.exp(max(log_theta, -700.0)) | |
| return (c_ox - theta * c_red) / (1.0 / sq_ox + theta / sq_red) | |
| def simulate_cv(*, n: int, e_formal_vs_ref: float, d_ox: float, d_red: float, c_ox: float, c_red: float, | |
| area_m2: float, temperature_k: float, e_start: float, e_vertex: float, scan_rate: float, | |
| ru_ohm: float = 0.0, cdl_f_m2: float = 0.0, points_per_segment: int = DEFAULT_POINTS_PER_SEGMENT) -> list[dict[str, float]]: | |
| """Reversible CV, planar semi-infinite diffusion: C_O(0)=C_O*-M/sqrt(D_O), C_R(0)=C_R*+M/sqrt(D_R), | |
| flux J = d^(1/2)M/dt^(1/2) (Grünwald–Letnikov), i = -nFA*J + C_dl*A*dE/dt (IUPAC: anodic positive).""" | |
| f = n * F / (R * temperature_k) | |
| steps = int(points_per_segment) | |
| span = e_vertex - e_start | |
| dt = abs(span) / scan_rate / steps | |
| potentials = [e_start + span * k / steps for k in range(steps + 1)] + [e_vertex - span * k / steps for k in range(1, steps + 1)] | |
| total = len(potentials) | |
| weights = [1.0] | |
| for j in range(1, total): | |
| weights.append(weights[-1] * (1.0 - 1.5 / j)) | |
| sq_ox, sq_red, root_dt = math.sqrt(d_ox), math.sqrt(d_red), math.sqrt(dt) | |
| nfa = n * F * area_m2 | |
| m_values: list[float] = [] | |
| curve = [] | |
| for k, e_app in enumerate(potentials): | |
| history = 0.0 | |
| for j in range(1, k + 1): | |
| history += weights[j] * m_values[k - j] | |
| sign = 1.0 if (k <= steps and span > 0) or (k > steps and span < 0) else -1.0 | |
| i_cap = cdl_f_m2 * area_m2 * scan_rate * sign | |
| if ru_ohm > 0: | |
| lo, hi = -c_red * sq_red, c_ox * sq_ox | |
| for _ in range(80): | |
| mid = (lo + hi) / 2 | |
| current = -nfa * (mid + history) / root_dt + i_cap | |
| residual = (c_ox - mid / sq_ox) - math.exp(min(max(f * (e_app - current * ru_ohm - e_formal_vs_ref), -700.0), 700.0)) * (c_red + mid / sq_red) | |
| if residual > 0: | |
| lo = mid | |
| else: | |
| hi = mid | |
| m_k = (lo + hi) / 2 | |
| else: | |
| m_k = _surface_term(c_ox, c_red, sq_ox, sq_red, f * (e_app - e_formal_vs_ref)) | |
| m_values.append(m_k) | |
| current = -nfa * (m_k + history) / root_dt + i_cap | |
| curve.append({"potential_v": e_app, "current_a": current, "time_s": k * dt}) | |
| return curve | |
| def randles_sevcik(n: int, area_m2: float, conc_mol_m3: float, d_m2_s: float, scan_rate: float, temperature_k: float) -> float: | |
| """ip = 0.4463 n F A C (n F v D / (R T))^(1/2), magnitude in A.""" | |
| return 0.4463 * n * F * area_m2 * conc_mol_m3 * math.sqrt(n * F * scan_rate * d_m2_s / (R * temperature_k)) | |
| def _peak(points: list[dict[str, float]], kind: str) -> dict[str, float] | None: | |
| """Interior extremum of one sweep segment (endpoints are not peaks).""" | |
| if len(points) < 3: | |
| return None | |
| pick = min if kind == "cathodic" else max | |
| best = pick(range(len(points)), key=lambda i: points[i]["current_a"]) | |
| if best in (0, len(points) - 1): | |
| return None | |
| value = points[best]["current_a"] | |
| if (kind == "cathodic" and value >= 0) or (kind == "anodic" and value <= 0): | |
| return None | |
| return {"potential_v": points[best]["potential_v"], "current_a": value} | |
| def run_template_cv(cell: dict[str, Any], scan: dict[str, Any], *, evaluator: bool) -> dict[str, Any]: | |
| spec = cell["spec"] | |
| t = float(spec["temperature_k"]) | |
| e_formal_ref = cell["e_formal_she_v"] - cell["reference_potential_she_v"] | |
| # At least one diffusion coefficient is needed for currents; a missing partner is set equal (flagged assumption). | |
| have_d = cell["d_ox"] is not None or cell["d_red"] is not None | |
| d_ox = cell["d_ox"] if cell["d_ox"] is not None else (cell["d_red"] or 1e-9) | |
| d_red = cell["d_red"] if cell["d_red"] is not None else d_ox | |
| assumed_ratio = cell["d_ox"] is None or cell["d_red"] is None | |
| points = int(scan.get("points_per_segment") or DEFAULT_POINTS_PER_SEGMENT) | |
| curve = simulate_cv(n=cell["n"], e_formal_vs_ref=e_formal_ref, d_ox=d_ox, d_red=d_red, | |
| c_ox=float(spec["oxidant_concentration_mol_m3"]), c_red=float(spec["reductant_concentration_mol_m3"]), | |
| area_m2=float(spec["electrode_area_m2"]), temperature_k=t, e_start=scan["e_start_v"], | |
| e_vertex=scan["e_vertex_v"], scan_rate=scan["scan_rate_v_s"], | |
| ru_ohm=float(spec["uncompensated_resistance_ohm"]), cdl_f_m2=float(spec["double_layer_capacitance_f_m2"]), | |
| points_per_segment=points) | |
| cathodic_first = scan["e_vertex_v"] < scan["e_start_v"] | |
| forward, reverse = curve[:points + 1], curve[points:] | |
| cathodic = _peak(forward if cathodic_first else reverse, "cathodic") | |
| anodic = _peak(reverse if cathodic_first else forward, "anodic") | |
| rs = None | |
| forward_conc = float(spec["oxidant_concentration_mol_m3"] if cathodic_first else spec["reductant_concentration_mol_m3"]) | |
| forward_d = d_ox if cathodic_first else d_red | |
| if have_d and forward_conc > 0: | |
| rs = randles_sevcik(cell["n"], float(spec["electrode_area_m2"]), forward_conc, forward_d, scan["scan_rate_v_s"], t) | |
| rs = -rs if cathodic_first else rs | |
| if not have_d: | |
| for row in curve: | |
| row["current_a"] = None | |
| cathodic = None if cathodic is None else {"potential_v": cathodic["potential_v"], "current_a": None} | |
| anodic = None if anodic is None else {"potential_v": anodic["potential_v"], "current_a": None} | |
| overload = any(row["current_a"] is not None and abs(row["current_a"]) > CURRENT_LIMIT_A for row in curve) | |
| separation = None if cathodic is None or anodic is None else anodic["potential_v"] - cathodic["potential_v"] | |
| half_wave = None if cathodic is None or anodic is None else (anodic["potential_v"] + cathodic["potential_v"]) / 2 | |
| sources = cell["d_source"] | |
| d_evidence = ("missing: currents not computed (host must supply diffusion_override_m2_s)" if not have_d | |
| else "derived_database (USGS PHREEQC -dw via pine library)" if all(v == "library" for v in sources.values()) | |
| else "host_assumption" if all(v == "host_assumption" for v in sources.values() if v) | |
| else "mixed: " + ", ".join(f"{k}={v or 'set equal to partner (assumption)'}" for k, v in sources.items())) | |
| evidence = {"standard_potential": cell["record_provenance"]["evidence"], "electron_count": cell["record_provenance"]["evidence"], | |
| "diffusion_coefficient": d_evidence, | |
| "diffusion_ratio": "assumption D_O = D_R (one partner missing)" if assumed_ratio else "library_or_host", | |
| "kinetics": "assumption: reversible (Nernstian)", | |
| "ohmic_drop": "assumption" if spec["uncompensated_resistance_ohm"] else "assumption: R_u = 0", | |
| "double_layer": "assumption" if spec["double_layer_capacitance_f_m2"] else "assumption: C_dl = 0", | |
| "formal_potential": "assumption: shift applied" if spec["formal_potential_shift_v"] else "standard potential used as formal potential (assumption)"} | |
| result = {"template_backed": True, "reference_electrode_id": spec["reference_electrode_id"], | |
| "scan": {"e_start_v": scan["e_start_v"], "e_vertex_v": scan["e_vertex_v"], "scan_rate_v_s": scan["scan_rate_v_s"], | |
| "duration_s": 2 * abs(scan["e_vertex_v"] - scan["e_start_v"]) / scan["scan_rate_v_s"], "points_per_segment": points}, | |
| "curve": [{"potential_v": row["potential_v"], "current_a": row["current_a"], "time_s": row["time_s"]} for row in curve], | |
| "cathodic_peak": cathodic, "anodic_peak": anodic, "peak_separation_v": separation, "half_wave_potential_v": half_wave, | |
| "randles_sevcik_peak_current_a": rs if have_d else None, | |
| "current_convention": "IUPAC: anodic current positive, cathodic negative", | |
| "current_overload": overload, | |
| "template_source": TEMPLATE_REL, "library_sha256": cell["record_provenance"]["library_sha256"], | |
| "evidence": evidence, "synthetic": False, | |
| "synthetic_parts": ["reversible-kinetics assumption", "ohmic drop and double layer (host assumption inputs)", | |
| "numerical semi-infinite planar diffusion model output (derived)"], | |
| "limitations": list(LIMITATIONS), "truth": None} | |
| if evaluator: | |
| result["truth"] = {"couple_id": cell["couple_id"], "cell": copy.deepcopy(spec), "e_standard_she_v": cell["e_standard_she_v"], | |
| "e_formal_she_v": cell["e_formal_she_v"], "d_oxidant_m2_s": cell["d_ox"], "d_reductant_m2_s": cell["d_red"], | |
| "diffusion_source": cell["d_source"], "record_source": cell["record_provenance"]["template_record_source"]} | |
| return result | |
| # ----------------------------------------------------------------------------------------------- capability metadata | |
| POINT = obj({"potential_v": num("V"), "current_a": nullable(num("A")), "time_s": num("s", 0)}) | |
| PEAK = nullable(obj({"potential_v": num("V"), "current_a": nullable(num("A"))})) | |
| CV_INPUT = obj({"e_start_v": num("V", -POTENTIAL_LIMIT_V, POTENTIAL_LIMIT_V), "e_vertex_v": num("V", -POTENTIAL_LIMIT_V, POTENTIAL_LIMIT_V), | |
| "scan_rate_v_s": num("V/s", maximum=1e4, exclusive_minimum=0), | |
| "points_per_segment": nullable({"type": "integer", "minimum": 20, "maximum": MAX_POINTS_PER_SEGMENT, "x-unit": "1"})}, | |
| required=["e_start_v", "e_vertex_v", "scan_rate_v_s"]) | |
| CV_OUTPUT = obj({"template_backed": BOOL, "reference_electrode_id": TEXT, | |
| "scan": obj({"e_start_v": num("V"), "e_vertex_v": num("V"), "scan_rate_v_s": num("V/s"), "duration_s": num("s", 0), | |
| "points_per_segment": {"type": "integer", "x-unit": "1"}}), | |
| "curve": arr(POINT, 2 * MAX_POINTS_PER_SEGMENT + 1), "cathodic_peak": PEAK, "anodic_peak": PEAK, | |
| "peak_separation_v": nullable(num("V")), "half_wave_potential_v": nullable(num("V")), | |
| "randles_sevcik_peak_current_a": nullable(num("A")), "current_convention": TEXT, "current_overload": BOOL, | |
| "template_source": TEXT, "library_sha256": TEXT, | |
| "evidence": {"type": "object", "additionalProperties": TEXT}, "synthetic": BOOL, | |
| "synthetic_parts": arr(TEXT), "limitations": arr(TEXT), | |
| "truth": nullable({"type": "object"})}) | |
| READ_INPUT = obj({"substance_id": {"type": "string", "minLength": 1, "maxLength": 128}}) | |
| READ_OUTPUT = obj({"record": {"type": "object"}, "template_source": TEXT, "template_record_source": nullable(TEXT), | |
| "evidence": nullable(TEXT), "library_sha256": TEXT}) | |
| LIST_OUTPUT = obj({"records": arr(obj({"substance_id": TEXT, "record_type": TEXT, "name": TEXT, "cv_model_eligible": BOOL})), | |
| "template_source": TEXT, "library_sha256": TEXT}) | |
| def capability_metadata() -> dict[str, dict[str, Any]]: | |
| """Runtime-describe entries in the GamryReference620 metadata style.""" | |
| def entry(name, inputs, outputs, example, kind, description, preconditions, components): | |
| return {"availability": "implemented", "visibility": "agent", "kind": kind, "description_zh": description, | |
| "input_schema": inputs, "output_schema": outputs, "example_arguments": [example], "state_effects": [], | |
| "observes": [], "component_ids": components, "preconditions_zh": preconditions, | |
| "binding": f"basic40_runtime_measure.GamryReference620Session.invoke(instance_id=..., capability_id='{name}', arguments=..., request_id=...)", | |
| "completion_criterion_zh": "同步返回;不推进宿主时钟、不改变实例状态。", | |
| "model_effects": {"mode": "none", "binding_ids": [], "description_zh": "只读模板或分析计算,不驱动几何。"}, | |
| "implementation": {"process": "implemented", "host": "implemented", "scene": "absent", "robot": "absent", "hardware": "absent"}, | |
| "error_codes": ["UNKNOWN_INSTANCE", "UNKNOWN_CAPABILITY", "INVALID_ARGUMENT", "ACCESS_DENIED", "PRECONDITION_FAILED", "BUSY", "REQUEST_CONFLICT"], | |
| "retry": "same_request_id; in-memory only", "template_source": TEMPLATE_REL} | |
| return { | |
| "template.list": entry("template.list", obj({}), LIST_OUTPUT, {}, "query", | |
| "列出公开氧化还原电对参考库条目(标准电位、电子数、扩散系数来源);不透露当前电解池。", "实例可用。", ["root"]), | |
| "template.read": entry("template.read", READ_INPUT, READ_OUTPUT, {"substance_id": "redox_fe3_fe2"}, "query", | |
| "读取一条公开参考记录(电对或参比电极)及来源证据;不透露当前电解池内容。", "实例可用;substance_id为库内条目。", ["root"]), | |
| "electrochem.template_cv": entry("electrochem.template_cv", CV_INPUT, CV_OUTPUT, | |
| {"e_start_v": 0.6, "e_vertex_v": -0.2, "scan_rate_v_s": 0.1, "points_per_segment": None}, "analysis", | |
| "对宿主装入的模板电解池计算可逆循环伏安:E°/n/D来自公开库,动力学可逆、iR与双电层为显式假设;不推进时钟。", | |
| "供电、四槽已连接、波形未播放且宿主已装入模板电解池;电位在±11 V内,扫速>0。", | |
| ["root"] + [p + "_slot" for p in ("working_electrode", "reference_electrode", "counter_electrode", "cell")]), | |
| } | |
| # ----------------------------------------------------------------------------------------------- dispatch | |
| def invoke(session, host, instance_id: str, inst: dict[str, Any], cap: str, args: dict[str, Any], request_id: str, *, evaluator: bool): | |
| fail = lambda code, status="rejected": session._error(instance_id, code, request_id, status) | |
| meta = capability_metadata()[cap] | |
| if not matches(meta["input_schema"], args): | |
| return fail("INVALID_ARGUMENT") | |
| if cap == "template.list": | |
| rows = [{"substance_id": sid, "record_type": rec.get("record_type", ""), "name": rec.get("name", ""), | |
| "cv_model_eligible": bool(rec.get("cv_model_eligible"))} for sid, rec in _records().items()] | |
| any_rec = next(iter(_records().values())) | |
| return session._envelope(instance_id, request_id, result={"records": rows, "template_source": TEMPLATE_REL, | |
| "library_sha256": provenance(TEMPLATE_REL, any_rec)["library_sha256"]}) | |
| if cap == "template.read": | |
| rec = get_template(TEMPLATE_REL, args["substance_id"]) | |
| if rec is None: | |
| return fail("INVALID_ARGUMENT") | |
| return session._envelope(instance_id, request_id, result=public_record(TEMPLATE_REL, rec)) | |
| # electrochem.template_cv | |
| if inst["running"]: | |
| return fail("BUSY") | |
| cell = inst.get("template_cell") | |
| if not inst["enabled"] or cell is None or not all(inst["connections"].values()): | |
| return fail("PRECONDITION_FAILED") | |
| if args["e_start_v"] == args["e_vertex_v"]: | |
| return fail("INVALID_ARGUMENT") | |
| try: | |
| result = run_template_cv(cell, args, evaluator=evaluator) | |
| except (ValueError, OverflowError, ZeroDivisionError): | |
| return fail("INVALID_ARGUMENT") | |
| return session._envelope(instance_id, request_id, result=result) | |