Refactor Spectrum schema, and spectrum submit form

backend/proteins/extrest/entrez.py

@@ -8,7 +8,9 @@
 import time
 from collections.abc import MutableMapping, Sequence
 from typing import TYPE_CHECKING, Literal, TypedDict, cast
+from urllib.parse import quote
 
+import requests
 from Bio import Entrez, SeqIO
 from django.core.cache import cache
 from habanero import Crossref
@@ -109,6 +111,22 @@ def _merge_info(dict1: MutableMapping, dict2: MutableMapping, exclude=()) -> Mut
     return dict1
 
 
+def is_valid_doi(doi: str) -> bool:
+    """Check if DOI exists via Crossref API."""
+    if not doi or len(doi) > 200:
+        return False
+    try:
+        encoded_doi = quote(doi, safe="")
+        resp = requests.head(
+            f"https://api.crossref.org/works/{encoded_doi}",
+            timeout=3,
+            allow_redirects=True,
+        )
+        return resp.status_code == 200
+    except requests.RequestException:
+        return False
+
+
 def doi_lookup(doi: str) -> DoiInfo:
     info = _crossref(doi)
     pmid = _doi2pmid(doi)

backend/proteins/forms/spectrum.py

@@ -134,6 +134,11 @@ def clean(self):
         return cleaned_data
 
     def save(self, commit=True):
+        # Set spectrum data from form - data is now a property, not a model field,
+        # so ModelForm won't automatically set it on the instance
+        if self.cleaned_data.get("data"):
+            self.instance.data = self.cleaned_data["data"]
+
         cat = self.cleaned_data.get("category")
         if cat == Spectrum.DYE:
             # Dyes require special handling: create Dye first, then DyeState

backend/proteins/forms/spectrum_v2.py

@@ -0,0 +1,345 @@
+"""Enhanced spectrum submission form with client-side processing and multi-spectrum support."""
+
+from __future__ import annotations
+
+import json
+from typing import TYPE_CHECKING, TypedDict
+
+from django import forms
+from django.apps import apps
+from django.db import transaction
+from django.utils.text import slugify
+
+from proteins.extrest.entrez import is_valid_doi
+from proteins.models import Dye, DyeState, FluorState, Spectrum, State
+from references.models import Reference
+
+if TYPE_CHECKING:
+    from django.contrib.auth.models import User
+
+
+class SpectrumJSONData(TypedDict):
+    """Type definition for spectrum JSON data from frontend.
+
+    Must match the SpectrumJSON typedef in form-controller.js.
+
+    All fields are always present in the dict. Fields marked with | None
+    can have null values when not applicable (e.g., ph/solvent for non-bio
+    categories, scale_factor when not provided, peak_wave when not found).
+    """
+
+    # Required string/list fields (never None)
+    data: list[list[float]]
+    category: str
+    owner: str
+    subtype: str
+    column_name: str
+
+    # Always present but can be None
+    owner_slug: str | None  # Protein slug for autocomplete categories
+    scale_factor: float | None
+    ph: float | None
+    solvent: str | None
+    peak_wave: int | None
+
+
+MAX_SPECTRA_PER_SUBMISSION = 20
+MAX_DATA_POINTS_PER_SPECTRUM = 2000
+
+
+def _validate_spectrum_json(raw: str | bytes) -> list[SpectrumJSONData]:
+    if not raw or raw == "[]":
+        raise forms.ValidationError("No spectrum data provided.")
+
+    try:
+        spectra = json.loads(raw)
+    except json.JSONDecodeError as e:
+        raise forms.ValidationError(f"Invalid JSON: {e}") from e
+
+    if not isinstance(spectra, list) or len(spectra) == 0:
+        raise forms.ValidationError("Expected a non-empty array of spectra.")
+
+    if len(spectra) > MAX_SPECTRA_PER_SUBMISSION:
+        raise forms.ValidationError(
+            f"Too many spectra ({len(spectra)}). "
+            f"Maximum {MAX_SPECTRA_PER_SUBMISSION} per submission."
+        )
+
+    valid_subtypes = dict(Spectrum.SUBTYPE_CHOICES)
+    valid_categories = dict(Spectrum.CATEGORIES)
+
+    for i, spec in enumerate(spectra):
+        if not isinstance(spec, dict):
+            raise forms.ValidationError(f"Spectrum {i + 1} is not a valid object.")
+
+        # Validate data
+        if "data" not in spec:
+            raise forms.ValidationError(f"Spectrum {i + 1} is missing 'data' field.")
+
+        data = spec["data"]
+        if not isinstance(data, list) or len(data) < 2:
+            raise forms.ValidationError(f"Spectrum {i + 1} must have at least 2 data points.")
+
+        if len(data) > MAX_DATA_POINTS_PER_SPECTRUM:
+            raise forms.ValidationError(
+                f"Spectrum {i + 1} has too many data points ({len(data)}). "
+                f"Maximum {MAX_DATA_POINTS_PER_SPECTRUM}."
+            )
+
+        for j, point in enumerate(data):
+            if not isinstance(point, list) or len(point) != 2:
+                raise forms.ValidationError(
+                    f"Spectrum {i + 1}, point {j + 1}: must be [wavelength, value]."
+                )
+            if not all(isinstance(v, (int, float)) for v in point):
+                raise forms.ValidationError(
+                    f"Spectrum {i + 1}, point {j + 1}: values must be numbers."
+                )
+
+        # Validate category
+        if "category" not in spec or not spec["category"]:
+            raise forms.ValidationError(f"Spectrum {i + 1} is missing category.")
+        if spec["category"] not in valid_categories:
+            raise forms.ValidationError(
+                f"Spectrum {i + 1} has invalid category: {spec['category']}"
+            )
+
+        # Validate subtype
+        if "subtype" not in spec or not spec["subtype"]:
+            raise forms.ValidationError(f"Spectrum {i + 1} is missing subtype.")
+        if spec["subtype"] not in valid_subtypes:
+            raise forms.ValidationError(f"Spectrum {i + 1} has invalid subtype: {spec['subtype']}")
+
+        # Validate owner
+        if "owner" not in spec or not spec.get("owner", "").strip():
+            raise forms.ValidationError(f"Spectrum {i + 1} is missing owner.")
+
+    # Check for duplicate spectra within this submission
+    # Use (category, owner, subtype) as the unique key
+    seen = {}
+    for i, spec in enumerate(spectra):
+        key = (spec["category"], spec["owner"].strip().lower(), spec["subtype"])
+        if key in seen:
+            first_idx = seen[key]
+            raise forms.ValidationError(
+                f"Duplicate spectrum detected: Spectra {first_idx + 1} and {i + 1} have the same "
+                f"owner ({spec['owner']}), category, and subtype ({spec['subtype']})."
+            )
+        seen[key] = i
+
+    return spectra
+
+
+class SpectrumFormV2(forms.Form):
+    """Enhanced spectrum submission form supporting multi-spectrum file uploads.
+
+    This form handles client-side processing of spectrum data. The JavaScript frontend
+    parses CSV/TSV files, allows column selection, normalizes data, and sends processed
+    spectra as JSON with per-spectrum metadata (category, owner, subtype, etc.).
+    """
+
+    # Lookup for non-protein, non-dye categories (filter/camera/light)
+    OWNER_LOOKUP = {
+        Spectrum.FILTER: ("owner_filter", "Filter"),
+        Spectrum.CAMERA: ("owner_camera", "Camera"),
+        Spectrum.LIGHT: ("owner_light", "Light"),
+    }
+
+    # Hidden field containing JSON array of processed spectra from JavaScript
+    # Structure: [{ "data": [[wave, value]...], "category": "p", "owner": "EGFP",
+    #              "subtype": "ex", "peak_wave": 488, ... }, ...]
+    spectra_json = forms.CharField(
+        widget=forms.HiddenInput(),
+        required=True,
+        error_messages={"required": "Please upload a file and configure your spectra."},
+    )
+
+    # File upload field (for initial parsing by JavaScript - not required on POST)
+    file = forms.FileField(
+        required=False,
+        label="Spectrum File",
+        help_text="Upload CSV or TSV file.",
+    )
+
+    # Shared source fields
+    source = forms.CharField(
+        max_length=200,
+        required=False,
+        label="Source",
+        help_text="Citation or source of the data",
+    )
+
+    primary_reference = forms.CharField(
+        max_length=200,
+        required=False,
+        label="Primary Reference (DOI)",
+        help_text="Enter a valid DOI (e.g., 10.1234/example)",
+    )
+
+    # Confirmation checkbox
+    confirmation = forms.BooleanField(
+        required=True,
+        label="I confirm the validity of this data",
+    )
+
+    def __init__(self, *args, **kwargs):
+        self.user: User | None = kwargs.pop("user", None)
+        super().__init__(*args, **kwargs)
+
+    def clean_spectra_json(self) -> list[SpectrumJSONData]:
+        """Parse and validate the JSON array of processed spectra."""
+        raw = self.cleaned_data.get("spectra_json", "")
+        return _validate_spectrum_json(raw)
+
+    def clean_primary_reference(self) -> str:
+        """Validate that the DOI is resolvable if provided."""
+        doi = self.cleaned_data.get("primary_reference", "").strip()
+        if doi and not is_valid_doi(doi):
+            raise forms.ValidationError(
+                f"Could not find a reference for DOI: {doi}. Please check that it is correct."
+            )
+
+        return doi
+
+    def clean(self):
+        """Validate that at least one of source or primary_reference is provided."""
+        cleaned_data = super().clean()
+        source = cleaned_data.get("source", "").strip()
+        reference = cleaned_data.get("primary_reference", "").strip()
+
+        # Check if user attempted to provide a reference (even if it failed validation)
+        # by looking at the raw data, not just cleaned_data
+        attempted_reference = self.data.get("primary_reference", "").strip()
+
+        if not source and not reference and not attempted_reference:
+            raise forms.ValidationError(
+                "Please provide at least one of Source or Primary Reference."
+            )
+
+        return cleaned_data
+
+    def _get_or_create_owner(self, category: str, owner_name: str, owner_slug: str | None = None):
+        """Get or create owner objects based on category.
+
+        Args:
+            category: The spectrum category (protein, dye, filter, etc.)
+            owner_name: Display name of the owner
+            owner_slug: For proteins, this is the Protein.slug from Select2 autocomplete
+
+        Returns:
+            Tuple of (owner_fluor, owner_filter, owner_camera, owner_light)
+        """
+        owner_fluor = owner_filter = owner_camera = owner_light = None
+
+        if category == Spectrum.PROTEIN:
+            # For proteins, owner_slug is the Protein.slug from Select2 autocomplete
+            if not owner_slug:
+                raise forms.ValidationError(
+                    f"Protein '{owner_name}' must be selected from the autocomplete dropdown."
+                )
+            try:
+                owner_fluor = State.objects.select_related("protein").get(protein__slug=owner_slug)
+            except State.DoesNotExist:
+                raise forms.ValidationError(f"Protein not found: {owner_name}") from None
+            except State.MultipleObjectsReturned:
+                # Get the default state
+                owner_fluor = (
+                    State.objects.select_related("protein")
+                    .filter(protein__slug=owner_slug)
+                    .first()
+                )
+
+        elif category == Spectrum.DYE:
+            dye, created = Dye.objects.get_or_create(
+                slug=slugify(owner_name),
+                defaults={"name": owner_name, "created_by": self.user},
+            )
+            if not created and self.user:
+                dye.updated_by = self.user
+                dye.save()
+
+            dye_state, _ = DyeState.objects.get_or_create(
+                dye=dye,
+                name=FluorState.DEFAULT_NAME,
+                defaults={"created_by": self.user},
+            )
+            owner_fluor = dye_state
+
+        elif category in self.OWNER_LOOKUP:
+            model_name = self.OWNER_LOOKUP[category][1]
+            owner_model = apps.get_model("proteins", model_name)
+            owner_obj, created = owner_model.objects.get_or_create(
+                name=owner_name,
+                defaults={"created_by": self.user},
+            )
+            if not created and self.user:
+                owner_obj.updated_by = self.user
+                owner_obj.save()
+
+            if category == Spectrum.FILTER:
+                owner_filter = owner_obj
+            elif category == Spectrum.CAMERA:
+                owner_camera = owner_obj
+            elif category == Spectrum.LIGHT:
+                owner_light = owner_obj
+
+        return owner_fluor, owner_filter, owner_camera, owner_light
+
+    @transaction.atomic
+    def save(self) -> list[Spectrum]:
+        """Create Spectrum objects for each processed spectrum.
+
+        Returns:
+            List of created Spectrum objects.
+        """
+        spectra_data = self.cleaned_data["spectra_json"]
+        source = self.cleaned_data.get("source", "")
+
+        # Convert DOI string to Reference instance if provided
+        reference_doi = self.cleaned_data.get("primary_reference", "").strip()
+        reference = None
+        if reference_doi:
+            reference, _ = Reference.objects.get_or_create(doi=reference_doi)
+
+        created_spectra = []
+
+        for spec_data in spectra_data:
+            category = spec_data["category"]
+            owner_name = spec_data["owner"]
+            owner_slug = spec_data.get("owner_slug")
+
+            owner_fluor, owner_filter, owner_camera, owner_light = self._get_or_create_owner(
+                category, owner_name, owner_slug
+            )
+
+            spectrum = Spectrum(
+                category=category,
+                subtype=spec_data["subtype"],
+                owner_fluor=owner_fluor,
+                owner_filter=owner_filter,
+                owner_camera=owner_camera,
+                owner_light=owner_light,
+                ph=spec_data.get("ph"),
+                solvent=spec_data.get("solvent") or "",
+                source=source,
+                reference=reference,
+                created_by=self.user,
+                status=Spectrum.STATUS.approved
+                if self.user and self.user.is_staff
+                else Spectrum.STATUS.pending,
+            )
+
+            # Set data (handles normalization)
+            spectrum.data = spec_data["data"]
+
+            # Override computed values if provided
+            if spec_data.get("peak_wave"):
+                spectrum.peak_wave = spec_data["peak_wave"]
+            if spec_data.get("scale_factor"):
+                spectrum.scale_factor = spec_data["scale_factor"]
+
+            spectrum.full_clean()
+            spectrum.save()
+            created_spectra.append(spectrum)
+
+        return created_spectra