Module: Chemicalml::Cml::ChildMappings

Defined in:

lib/chemicalml/cml/child_mappings.rb

Overview

Defines which child elements each CML container can hold. Adding a new parent-child relationship = adding one entry here. Used by a script to update the Base mixins.

Format: parent_class_name => [[child_xml_name, child_ruby_attr, child_type_symbol], ...]

Constant Summary

MAPPINGS =

{
  # Molecule — already has names, identifiers, formulas, properties,
  # labels, atom_array, bond_array, molecules. Add more.
  "Molecule" => [
    ["crystal", "crystal", :crystal],
    ["spectrum", "spectra", :spectrum],
    ["propertyList", "property_lists", :propertyList],
  ],
  # Crystal — holds scalar lattice parameters
  "Crystal" => [
    ["scalar", "scalars", :scalar],
    ["lattice", "lattice", :lattice],
    ["symmetry", "symmetry", :symmetry],
  ],
  # Lattice — holds latticeVector children
  "Lattice" => [
    ["latticeVector", "lattice_vectors", :latticeVector],
  ],
  # Spectrum — holds axes and peaks
  "Spectrum" => [
    ["xaxis", "xaxis", :xaxis],
    ["yaxis", "yaxis", :yaxis],
    ["peakList", "peak_list", :peakList],
    ["conditionList", "condition_list", :conditionList],
  ],
  # PeakList — holds peaks
  "PeakList" => [
    ["peak", "peaks", :peak],
    ["peakGroup", "peak_groups", :peakGroup],
  ],
  # PeakGroup — holds peaks
  "PeakGroup" => [
    ["peak", "peaks", :peak],
  ],
  # Reaction — already has reactantList, productList. Add more.
  "Reaction" => [
    ["spectatorList", "spectator_list", :spectatorList],
    ["conditionList", "condition_list", :conditionList],
    ["metadataList", "metadata_lists", :metadataList],
  ],
  # ReactionScheme
  "ReactionScheme" => [
    ["reactionStepList", "reaction_step_lists", :reactionStepList],
    ["reaction", "reactions", :reaction],
  ],
  # ReactionStepList
  "ReactionStepList" => [
    ["reactionStep", "reaction_steps", :reactionStep],
  ],
  # ReactionStep
  "ReactionStep" => [
    ["reaction", "reaction", :reaction],
    ["reactantList", "reactant_list", :reactantList],
    ["productList", "product_list", :productList],
  ],
  # ConditionList
  "ConditionList" => [
    ["scalar", "scalars", :scalar],
    ["metadata", "metadata", :metadata],
  ],
  # FragmentList
  "FragmentList" => [
    ["fragment", "fragments", :fragment],
  ],
  # Fragment
  "Fragment" => [
    ["molecule", "molecule", :molecule],
    ["atomArray", "atom_array", :atomArray],
    ["bondArray", "bond_array", :bondArray],
  ],
  # IsotopeList
  "IsotopeList" => [
    ["isotope", "isotopes", :isotope],
  ],
  # BandList
  "BandList" => [
    ["band", "bands", :band],
  ],
  # KpointList
  "KpointList" => [
    ["kpoint", "kpoints", :kpoint],
  ],
  # PotentialList
  "PotentialList" => [
    ["potential", "potentials", :potential],
  ],
  # Table
  "Table" => [
    ["tableContent", "table_content", :tableContent],
    ["tableHeader", "table_header", :tableHeader],
  ],
  # TableContent
  "TableContent" => [
    ["tableRow", "table_rows", :tableRow],
    ["tableRowList", "table_row_lists", :tableRowList],
  ],
  # TableHeader
  "TableHeader" => [
    ["tableHeaderCell", "table_header_cells", :tableHeaderCell],
  ],
  # TableRow
  "TableRow" => [
    ["tableCell", "table_cells", :tableCell],
  ],
  # TableRowList
  "TableRowList" => [
    ["tableRow", "table_rows", :tableRow],
  ],
  # SpectatorList
  "SpectatorList" => [
    ["spectator", "spectators", :spectator],
  ],
  # MoleculeList
  "MoleculeList" => [
    ["molecule", "molecules", :molecule],
  ],
  # SubstanceList
  "SubstanceList" => [
    ["substance", "substances", :substance],
  ],
  # ActionList
  "ActionList" => [
    ["action", "actions", :action],
  ],
  # AtomTypeList
  "AtomTypeList" => [
    ["atomType", "atom_types", :atomType],
  ],
  # BondTypeList
  "BondTypeList" => [
    ["bondType", "bond_types", :bondType],
  ],
  # Mechanism
  "Mechanism" => [
    ["mechanismComponent", "mechanism_components", :mechanismComponent],
  ],
  # SpectrumList
  "SpectrumList" => [
    ["spectrum", "spectra", :spectrum],
  ],
  # SpectrumData
  "SpectrumData" => [
    ["xaxis", "xaxis", :xaxis],
    ["yaxis", "yaxis", :yaxis],
  ],
  # BasisSet
  "BasisSet" => [
    ["atomicBasisFunction", "atomic_basis_functions", :atomicBasisFunction],
  ],
  # System
  "System" => [
    ["atomArray", "atom_array", :atomArray],
    ["molecule", "molecules", :molecule],
  ],
}.freeze