Module: Chemicalml::Cml::Enums

Included in:
Chemicalml::Convention::Molecular::Constraints::AtomElementTypeShouldBeInPeriodicTable, Chemicalml::Convention::Molecular::Constraints::BondOrderShouldBeInEnum, Chemicalml::Convention::Molecular::Constraints::BondStereoShouldBeInEnum, Chemicalml::Convention::Molecular::Constraints::MoleculeChiralityShouldBeInEnum
Defined in:
lib/chemicalml/cml/enums.rb

Overview

Canonical Ruby source of truth for every XSD simpleType that restricts to an enumeration. Generated from reference-docs/schemas/schema3/schema.xsd. Constants are frozen Sets — adding a new value means changing the XSD, then regenerating this file.

Naming: XSD fooType → Ruby FOO_VALUES. The Type suffix is stripped before uppercasing. Constants ending in _VALUES are Sets of allowed string values for the corresponding attribute.

Constant Summary collapse

ACTIONORDER_VALUES = 
Set.new(%w[sequential parallel]).freeze
ELEMENT_TYPE_VALUES =

All 120 element type codes from XSD elementTypeType, including the special "Du" (dummy) and "R" (undefined/group placeholder). Use this to validate atom.elementType values.

Set.new(%w[Ac Al Ag Am Ar As At Au B Ba Bh Bi Be Bk Br C Ca Cd Ce Cf Cl Cm Co Cr Cs Cu Db
Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U Uun Uuu Uub Uut Uuq Uup Uuh Uus Uuo V W Xe Y Yb Zn Zr Du R]).freeze
ANGLEUNITS_VALUES = 
Set.new(%w[degrees radians]).freeze
CELLPARAMETER_VALUES = 
Set.new(%w[length angle]).freeze
CHIRALITY_VALUES = 
Set.new(%w[enantiomer racemate unknown other]).freeze
DIMENSION_VALUES = 
Set.new(%w[mass length time current amount luminosity temperature dimensionless angle]).freeze
EIGENORIENTATION_VALUES = 
Set.new(%w[columnVectors rowVectors other]).freeze
ERRORBASIS_VALUES = 
Set.new(%w[observedRange observedStandardDeviation observedStandardError
estimatedStandardDeviation estimatedStandardError other]).freeze
FORMAT_VALUES = 
Set.new(%w[1D 2Dsymm 2Dasymm other]).freeze
FT_VALUES = 
Set.new(%w[raw transformed none other]).freeze
INHERIT_VALUES = 
Set.new(%w[merge replace delete]).freeze
LATTICE_VALUES = 
Set.new(%w[primitive full aCentred other]).freeze
LINKTYPE_VALUES = 
Set.new(%w[extended locator arc]).freeze
LM_VALUES = 
Set.new(%w[s p px py pz d dxy dyz dxz dx2y2 dz2 f g]).freeze
MATRIX_VALUES = 
Set.new(%w[rectangular square squareSymmetric squareSymmetricLT squareSymmetricUT
squareAntisymmetric squareAntisymmetricLT squareAntisymmetricUT diagonal upperTriangular upperTriangularUT lowerTriangular lowerTriangularLT unit unitary rowEigenvectors rotation22 rotationTranslation32 homogeneous33 rotation33 rotationTranslation43 homogeneous44 other]).freeze
MEASUREMENT_VALUES = 
Set.new(%w[transmittance absorbance other]).freeze
ORDER_VALUES = 
Set.new(%w[S 1 D 2 T 3 A unknown other]).freeze
PEAKMULTIPLICITY_VALUES = 
Set.new(%w[singlet doublet triplet quartet quintet sextuplet multiplet other]).freeze
PEAKSHAPE_VALUES = 
Set.new(%w[sharp broad shoulder other]).freeze
PEAKSTRUCTURETYPE_VALUES = 
Set.new(%w[coupling splitting other]).freeze
REACTIONFORMAT_VALUES = 
Set.new(%w[reactantProduct cmlSnap other]).freeze
REACTIONROLE_VALUES = 
Set.new(%w[complete overall rateDeterminingStep step steps other]).freeze
REACTIONSTEPLISTTYPE_VALUES = 
Set.new(%w[unknown consecutive choice simultaneous other]).freeze
REACTIONTYPE_VALUES = 
Set.new(%w[chainReaction initiation termination reversible other]).freeze
SCHEME_VALUES = 
Set.new(%w[unknown sequence choice and other]).freeze
SHAPE_VALUES = 
Set.new(%w[rectangular triangularDecreasing. triangularIncreasing. irregular other]).freeze
SPACE_VALUES = 
Set.new(%w[real k-space Fourier reciprocal other]).freeze
SPECTRUMTYPE_VALUES = 
Set.new(%w[infrared massSpectrum NMR UV/VIS other]).freeze
STATE_VALUES = 
Set.new(%w[aqueous gas glass liquid nematic smectic solid solidSolution solution other]).freeze
STEREO_VALUES = 
Set.new(%w[C T W H undefined other]).freeze
SUBSTANCELISTTYPE_VALUES = 
Set.new(%w[solution mixture other]).freeze
TABLETYPE_VALUES = 
Set.new(%w[rowBased arrayBased contentBased other]).freeze