Module: Chemicalml::Cml::Elements

Defined in:

lib/chemicalml/cml/elements.rb

Overview

Single source of truth for the set of CML element wire classes each schema version must register. Adding a new CML element = adding one entry to ALL. Both Schema3::Configuration and Schema24::Configuration walk this list.

Constant Summary

ALL =

{
  # Originally modeled elements
  Array:             :array,
  Atom:              :atom,
  AtomArray:         :atomArray,
  AtomParity:        :atomParity,
  Bond:              :bond,
  BondArray:         :bondArray,
  BondStereo:        :bondStereo,
  Dictionary:        :dictionary,
  DictionaryEntry:   :entry,
  Document:          :document,
  Formula:           :formula,
  Identifier:        :identifier,
  Label:             :label,
  List:              :list,
  Matrix:            :matrix,
  Metadata:          :metadata,
  MetadataList:      :metadataList,
  Module:            :module,
  Molecule:          :molecule,
  Name:              :name,
  Parameter:         :parameter,
  ParameterList:     :parameterList,
  Product:           :product,
  ProductList:       :productList,
  Property:          :property,
  PropertyList:      :propertyList,
  Reaction:          :reaction,
  ReactionList:      :reactionList,
  Reactant:          :reactant,
  ReactantList:      :reactantList,
  Scalar:            :scalar,
  Substance:         :substance,
  Unit:              :unit,
  UnitList:          :unitList,
  UnitType:          :unitType,
  UnitTypeList:      :unitTypeList,
  # Full schema coverage — every CML element from the XSD
  Abundance:           :abundance,
  Action:              :action,
  ActionList:          :actionList,
  Amount:              :amount,
  Angle:               :angle,
  AnyCml:              :anyCml,
  ArrayList:           :arrayList,
  AtomSet:             :atomSet,
  AtomType:            :atomType,
  AtomTypeList:        :atomTypeList,
  AtomicBasisFunction: :atomicBasisFunction,
  Band:                :band,
  BandList:            :bandList,
  BasisSet:            :basisSet,
  BondSet:             :bondSet,
  BondType:            :bondType,
  BondTypeList:        :bondTypeList,
  CellParameter:       :cellParameter,
  ConditionList:       :conditionList,
  Crystal:             :crystal,
  Definition:          :definition,
  Description:         :description,
  Dimension:           :dimension,
  Documentation:       :documentation,
  Eigen:               :eigen,
  Electron:            :electron,
  Fragment:            :fragment,
  FragmentList:        :fragmentList,
  Gradient:            :gradient,
  Isotope:             :isotope,
  IsotopeList:         :isotopeList,
  Join:                :join,
  Kpoint:              :kpoint,
  KpointList:          :kpointList,
  Lattice:             :lattice,
  LatticeVector:       :latticeVector,
  Length:              :length,
  Line3:               :line3,
  Link:                :link,
  Map:                 :map,
  Mechanism:           :mechanism,
  MechanismComponent:  :mechanismComponent,
  MoleculeList:        :moleculeList,
  Object:              :object,
  Observation:         :observation,
  Particle:            :particle,
  Peak:                :peak,
  PeakGroup:           :peakGroup,
  PeakList:            :peakList,
  PeakStructure:       :peakStructure,
  Plane3:              :plane3,
  Point3:              :point3,
  Potential:           :potential,
  PotentialForm:       :potentialForm,
  PotentialList:       :potentialList,
  ReactionScheme:      :reactionScheme,
  ReactionStep:        :reactionStep,
  ReactionStepList:    :reactionStepList,
  ReactiveCentre:      :reactiveCentre,
  Region:              :region,
  Sample:              :sample,
  Spectator:           :spectator,
  SpectatorList:       :spectatorList,
  Spectrum:            :spectrum,
  SpectrumData:        :spectrumData,
  SpectrumList:        :spectrumList,
  Sphere3:             :sphere3,
  Stmml:               :stmml,
  SubstanceList:       :substanceList,
  Symmetry:            :symmetry,
  System:              :system,
  Table:               :table,
  TableCell:           :tableCell,
  TableContent:        :tableContent,
  TableHeader:         :tableHeader,
  TableHeaderCell:     :tableHeaderCell,
  TableRow:            :tableRow,
  TableRowList:        :tableRowList,
  Torsion:             :torsion,
  Transform3:          :transform3,
  TransitionState:     :transitionState,
  Vector3:             :vector3,
  Xaxis:               :xaxis,
  Yaxis:               :yaxis,
  ZMatrix:             :zMatrix,
}.freeze

SCHEMA3_ONLY =

Elements declared in the Schema 3 XSD but absent from the Schema 2.4 XSD. Verified by diffing the actual XSDs in reference-docs/schemas/: Schema 3 declares <anyCml> while Schema 2.4 does not. Conversely, Schema 2.4 declares 17 legacy elements (alternative, annotation, appinfo, arg, complexObject, enumeration, expression, float, floatArray, integer, integerArray, operator, relatedEntry, string, stringArray, tcell, trow) that are either redundant with Schema 3's unified types or outside the gem's scope.

%i[AnyCml].freeze

SCHEMA24_ONLY =

Subset of the Schema-2.4-only legacy elements that the gem explicitly models. Maps Ruby class name → XML element id so Schema24::Configuration can register them without polluting Elements::ALL (which mirrors Schema 3's element set).

{
  Alternative:   :alternative,
  Annotation:    :annotation,
  Appinfo:       :appinfo,
  Arg:           :arg,
  ComplexObject: :complexObject,
  Enumeration:   :enumeration,
  Expression:    :expression,
  Float:         :float,
  FloatArray:    :floatArray,
  Integer:       :integer,
  IntegerArray:  :integerArray,
  Operator:      :operator,
  RelatedEntry:  :relatedEntry,
  String:        :string,
  StringArray:   :stringArray,
  Tcell:         :tcell,
  Trow:          :trow
}.freeze

XML_TO_CLASS =

Reverse index: XML element name (String) → Ruby class name (Symbol). O(1) lookup for VersionedParser root detection. Includes both Schema 3 elements and the modeled Schema 2.4 legacy elements.

[ALL, SCHEMA24_ONLY].each_with_object({}) do |src, h|
  src.each { |cls, xml_id| h[xml_id.to_s] = cls }
end.freeze