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Annotations
Attributes
Diagrams
Facets
Identity Constraints
Instances
Properties
Source
Used by
Included schema statesMolecules.xsd
Namespace http://vamdc.org/xml/xsams/0.2
Properties
attribute form default: unqualified
element form default: qualified
Element MoleculesType / Molecule
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id615 statesMolecules_xsd.tmp#id203 statesMolecules_xsd.tmp#id590 statesMolecules_xsd.tmp#id202
Type MoleculeType
Type hierarchy
Properties
content: complex
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , MolecularChemicalSpecies , MolecularState*
Children Comments, MolecularChemicalSpecies, MolecularState, SourceRef
Instance
<Molecule methodRef="" speciesID="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</Molecule>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
speciesID SpeciesIDType required
Source
<xs:element name="Molecule" type="MoleculeType" maxOccurs="unbounded"/>
Element MoleculeType / MolecularChemicalSpecies
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Description of molecule and it's chemical properties
Diagram
Diagram statesMolecules_xsd.tmp#id205 statesMolecules_xsd.tmp#id208 statesMolecules_xsd.tmp#id209 statesMolecules_xsd.tmp#id210 statesMolecules_xsd.tmp#id211 statesMolecules_xsd.tmp#id212 statesMolecules_xsd.tmp#id213 statesMolecules_xsd.tmp#id214 statesMolecules_xsd.tmp#id215 statesMolecules_xsd.tmp#id216 statesMolecules_xsd.tmp#id229 statesMolecules_xsd.tmp#id252 statesMolecules_xsd.tmp#id550 statesMolecules_xsd.tmp#id570 statesMolecules_xsd.tmp#id589 statesMolecules_xsd.tmp#id204
Type MolecularChemicalSpeciesType
Properties
content: complex
Model OrdinaryStructuralFormula , StoichiometricFormula , IonCharge{0,1} , ChemicalName{0,1} , IUPACName{0,1} , URLFigure{0,1} , InChI{0,1} , InChIKey , CASRegistryNumber{0,1} , CNPIGroup{0,1} , PartitionFunction* , MoleculeStructure* , NormalModes* , StableMolecularProperties{0,1} , Comment{0,1}
Children CASRegistryNumber, CNPIGroup, ChemicalName, Comment, IUPACName, InChI, InChIKey, IonCharge, MoleculeStructure, NormalModes, OrdinaryStructuralFormula, PartitionFunction, StableMolecularProperties, StoichiometricFormula, URLFigure
Instance
<MolecularChemicalSpecies>
  <OrdinaryStructuralFormula methodRef="">{1,1}</OrdinaryStructuralFormula>
  <StoichiometricFormula>{1,1}</StoichiometricFormula>
  <IonCharge>{0,1}</IonCharge>
  <ChemicalName methodRef="">{0,1}</ChemicalName>
  <IUPACName methodRef="">{0,1}</IUPACName>
  <URLFigure>{0,1}</URLFigure>
  <InChI>{0,1}</InChI>
  <InChIKey>{1,1}</InChIKey>
  <CASRegistryNumber methodRef="">{0,1}</CASRegistryNumber>
  <CNPIGroup methodRef="">{0,1}</CNPIGroup>
  <PartitionFunction methodRef="" nuclearSpinIsomer="">{0,unbounded}</PartitionFunction>
  <MoleculeStructure electronicStateRef="" methodRef="">{0,unbounded}</MoleculeStructure>
  <NormalModes electronicStateRef="" methodRef="">{0,unbounded}</NormalModes>
  <StableMolecularProperties>{0,1}</StableMolecularProperties>
  <Comment>{0,1}</Comment>
</MolecularChemicalSpecies>
Source
<xs:element name="MolecularChemicalSpecies" type="MolecularChemicalSpeciesType">
  <xs:annotation>
    <xs:documentation>Description of molecule and it's chemical properties</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / OrdinaryStructuralFormula
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id207 statesMolecules_xsd.tmp#id206
Type ReferencedTextType
Type hierarchy
Properties
content: complex
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Instance
<OrdinaryStructuralFormula methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</OrdinaryStructuralFormula>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="OrdinaryStructuralFormula" type="ReferencedTextType"/>
Element ReferencedTextType / Value
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 1
maxOccurs: 1
Source
<xs:element name="Value" minOccurs="1" maxOccurs="1" type="xs:string"/>
Element MolecularChemicalSpeciesType / StoichiometricFormula
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
Source
<xs:element name="StoichiometricFormula" type="xs:string"/>
Element MolecularChemicalSpeciesType / IonCharge
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:integer
Properties
content: simple
minOccurs: 0
Source
<xs:element name="IonCharge" type="xs:integer" minOccurs="0"/>
Element MolecularChemicalSpeciesType / ChemicalName
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id207 statesMolecules_xsd.tmp#id206
Type ReferencedTextType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Instance
<ChemicalName methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</ChemicalName>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="ChemicalName" type="ReferencedTextType" minOccurs="0"/>
Element MolecularChemicalSpeciesType / IUPACName
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id207 statesMolecules_xsd.tmp#id206
Type ReferencedTextType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Instance
<IUPACName methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</IUPACName>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="IUPACName" type="ReferencedTextType" minOccurs="0"/>
Element MolecularChemicalSpeciesType / URLFigure
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:anyURI
Properties
content: simple
minOccurs: 0
Source
<xs:element name="URLFigure" type="xs:anyURI" minOccurs="0"/>
Element MolecularChemicalSpeciesType / InChI
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Standard InChI identifier
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="InChI" type="xs:string" minOccurs="0">
  <xs:annotation>
    <xs:documentation>Standard InChI identifier</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / InChIKey
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Standard InChI key
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 1
Source
<xs:element name="InChIKey" type="xs:string" minOccurs="1">
  <xs:annotation>
    <xs:documentation>Standard InChI key</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularChemicalSpeciesType / CASRegistryNumber
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id207 statesMolecules_xsd.tmp#id206
Type ReferencedTextType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Instance
<CASRegistryNumber methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</CASRegistryNumber>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="CASRegistryNumber" type="ReferencedTextType" minOccurs="0"/>
Element MolecularChemicalSpeciesType / CNPIGroup
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id218 statesMolecules_xsd.tmp#id228 statesMolecules_xsd.tmp#id217
Type SymbolType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Symbol+ , LatexExpression{0,1}
Children Comments, LatexExpression, SourceRef, Symbol
Instance
<CNPIGroup methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</CNPIGroup>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="CNPIGroup" type="SymbolType" minOccurs="0"/>
Element SymbolType / Symbol
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id220 statesMolecules_xsd.tmp#id226 statesMolecules_xsd.tmp#id227 statesMolecules_xsd.tmp#id219
Type SimpleSymbolType
Properties
content: complex
maxOccurs: unbounded
Model CentralSymbol , RightCoefficient , LeftCoefficient
Children CentralSymbol, LeftCoefficient, RightCoefficient
Instance
<Symbol>
  <CentralSymbol LowerLeftValue="" LowerRightValue="" UpperLeftValue="" UpperRightValue="">{1,1}</CentralSymbol>
  <RightCoefficient>{1,1}</RightCoefficient>
  <LeftCoefficient>{1,1}</LeftCoefficient>
</Symbol>
Source
<xs:element name="Symbol" type="SimpleSymbolType" maxOccurs="unbounded"/>
Element SimpleSymbolType / CentralSymbol
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id222 statesMolecules_xsd.tmp#id223 statesMolecules_xsd.tmp#id224 statesMolecules_xsd.tmp#id225 statesMolecules_xsd.tmp#id221
Type CentralSymbolType
Properties
content: complex
Attributes
QName Type Fixed Default Use Annotation
LowerLeftValue xs:string optional
LowerRightValue xs:string optional
UpperLeftValue xs:string optional
UpperRightValue xs:string optional
Source
<xs:element name="CentralSymbol" type="CentralSymbolType"/>
Element SimpleSymbolType / RightCoefficient
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
Source
<xs:element name="RightCoefficient" type="xs:string"/>
Element SimpleSymbolType / LeftCoefficient
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
Source
<xs:element name="LeftCoefficient" type="xs:string"/>
Element SymbolType / LatexExpression
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="LatexExpression" type="xs:string" minOccurs="0"/>
Element MolecularChemicalSpeciesType / PartitionFunction
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id251 typesAttributes_xsd.tmp#id231 typesAttributes_xsd.tmp#id250 typesAttributes_xsd.tmp#id230
Type PartitionFunctionType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , T , Q
Children Comments, Q, SourceRef, T
Instance
<PartitionFunction methodRef="" nuclearSpinIsomer="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</PartitionFunction>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
nuclearSpinIsomer xs:string optional
Source
<xs:element name="PartitionFunction" type="PartitionFunctionType" minOccurs="0" maxOccurs="unbounded"/>
Element MolecularChemicalSpeciesType / MoleculeStructure
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id548 schema_xsd.tmp#id254 schema_xsd.tmp#id372 statesMolecules_xsd.tmp#id253
Type MoleculeStructureType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , atomArray+ , bondArray*
Children Comments, SourceRef, atomArray, bondArray
Instance
<MoleculeStructure electronicStateRef="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MoleculeStructure>
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
methodRef MethodRefType optional
Source
<xs:element name="MoleculeStructure" type="MoleculeStructureType" minOccurs="0" maxOccurs="unbounded"/>
Element MolecularChemicalSpeciesType / NormalModes
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id569 statesMolecules_xsd.tmp#id552 statesMolecules_xsd.tmp#id551
Type NormalModesType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , NormalMode+
Children Comments, NormalMode, SourceRef
Instance
<NormalModes electronicStateRef="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</NormalModes>
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
methodRef MethodRefType optional
Source
<xs:element name="NormalModes" type="NormalModesType" minOccurs="0" maxOccurs="unbounded"/>
Element NormalModesType / NormalMode
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id565 statesMolecules_xsd.tmp#id566 statesMolecules_xsd.tmp#id567 statesMolecules_xsd.tmp#id554 statesMolecules_xsd.tmp#id555 statesMolecules_xsd.tmp#id556 statesMolecules_xsd.tmp#id553
Type NormalModeType
Type hierarchy
Properties
content: complex
minOccurs: 1
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , HarmonicFrequency{0,1} , Intensity{0,1} , DisplacementVectors{0,1}
Children Comments, DisplacementVectors, HarmonicFrequency, Intensity, SourceRef
Instance
<NormalMode electronicStateRef="" id="" methodRef="" pointGroupSymmetry="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</NormalMode>
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
id NormalModeIDType optional
methodRef MethodRefType optional
pointGroupSymmetry xs:string optional
Source
<xs:element name="NormalMode" type="NormalModeType" minOccurs="1" maxOccurs="unbounded"/>
Element NormalModeType / HarmonicFrequency
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id43
Type DataType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Model Comments{0,1} , SourceRef* , Value , Accuracy{0,1}
Children Accuracy, Comments, SourceRef, Value
Instance
<HarmonicFrequency methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</HarmonicFrequency>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="HarmonicFrequency" type="DataType" minOccurs="0" maxOccurs="1"/>
Element NormalModeType / Intensity
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id43
Type DataType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Model Comments{0,1} , SourceRef* , Value , Accuracy{0,1}
Children Accuracy, Comments, SourceRef, Value
Instance
<Intensity methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</Intensity>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="Intensity" type="DataType" minOccurs="0" maxOccurs="1"/>
Element NormalModeType / DisplacementVectors
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id564 typesAttributes_xsd.tmp#id558 typesAttributes_xsd.tmp#id557
Type VectorsType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 1
Model Comments{0,1} , SourceRef* , Vector+
Children Comments, SourceRef, Vector
Instance
<DisplacementVectors methodRef="" units="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</DisplacementVectors>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
units UnitsType required
Source
<xs:element name="DisplacementVectors" type="VectorsType" minOccurs="0" maxOccurs="1"/>
Element MolecularChemicalSpeciesType / StableMolecularProperties
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id572 statesMolecules_xsd.tmp#id573 statesMolecules_xsd.tmp#id571
Type MolecularPropertiesType
Properties
content: complex
minOccurs: 0
Model MolecularWeight{0,1} , OtherProperties*
Children MolecularWeight, OtherProperties
Instance
<StableMolecularProperties>
  <MolecularWeight methodRef="">{0,1}</MolecularWeight>
  <OtherProperties methodRef="">{0,unbounded}</OtherProperties>
</StableMolecularProperties>
Source
<xs:element name="StableMolecularProperties" type="MolecularPropertiesType" minOccurs="0"/>
Element MolecularPropertiesType / MolecularWeight
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id43
Type DataType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value , Accuracy{0,1}
Children Accuracy, Comments, SourceRef, Value
Instance
<MolecularWeight methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MolecularWeight>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="MolecularWeight" type="DataType" minOccurs="0"/>
Element MolecularPropertiesType / OtherProperties
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id575 statesMolecules_xsd.tmp#id576 statesMolecules_xsd.tmp#id577 statesMolecules_xsd.tmp#id578 statesMolecules_xsd.tmp#id574
Type CharacterisationType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , Name{0,1} , (ValueData | VectorsData | MatrixData)
Children Comments, MatrixData, Name, SourceRef, ValueData, VectorsData
Instance
<OtherProperties methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</OtherProperties>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="OtherProperties" type="CharacterisationType" minOccurs="0" maxOccurs="unbounded"/>
Element CharacterisationType / Name
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="Name" type="xs:string" minOccurs="0"/>
Element CharacterisationType / ValueData
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id43
Type DataType
Type hierarchy
Properties
content: complex
Model Comments{0,1} , SourceRef* , Value , Accuracy{0,1}
Children Accuracy, Comments, SourceRef, Value
Instance
<ValueData methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</ValueData>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="ValueData" type="DataType"/>
Element CharacterisationType / VectorsData
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id564 typesAttributes_xsd.tmp#id558 typesAttributes_xsd.tmp#id557
Type VectorsType
Type hierarchy
Properties
content: complex
Model Comments{0,1} , SourceRef* , Vector+
Children Comments, SourceRef, Vector
Instance
<VectorsData methodRef="" units="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</VectorsData>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
units UnitsType required
Source
<xs:element name="VectorsData" type="VectorsType"/>
Element CharacterisationType / MatrixData
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id584 typesAttributes_xsd.tmp#id585 typesAttributes_xsd.tmp#id586 typesAttributes_xsd.tmp#id587 typesAttributes_xsd.tmp#id588 typesAttributes_xsd.tmp#id580 typesAttributes_xsd.tmp#id582 typesAttributes_xsd.tmp#id583 typesAttributes_xsd.tmp#id579
Type MatrixType
Type hierarchy
Properties
content: complex
Model Comments{0,1} , SourceRef* , RowRefs , ColRefs , Matrix
Children ColRefs, Comments, Matrix, RowRefs, SourceRef
Instance
<MatrixData form="" methodRef="" ncols="" nrows="" units="" values="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MatrixData>
Attributes
QName Type Fixed Default Use Annotation
form xs:string required
methodRef MethodRefType optional
ncols xs:integer required
nrows xs:integer required
units UnitsType required
values StringListType required
Source
<xs:element name="MatrixData" type="MatrixType"/>
Element MolecularChemicalSpeciesType / Comment
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="Comment" type="xs:string" minOccurs="0"/>
Element MoleculeType / MolecularState
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Description of molecule states
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id613 statesMolecules_xsd.tmp#id614 statesMolecules_xsd.tmp#id592 statesMolecules_xsd.tmp#id593 statesMolecules_xsd.tmp#id603 statesMolecules_xsd.tmp#id604 statesMolecules_xsd.tmp#id607 statesMolecules_xsd.tmp#id591
Type MolecularStateType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , Description{0,1} , MolecularStateCharacterisation{0,1} , Parity{0,1} , Case* , StateExpansion*
Children Case, Comments, Description, MolecularStateCharacterisation, Parity, SourceRef, StateExpansion
Instance
<MolecularState fullyAssigned="" methodRef="" stateID="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</MolecularState>
Attributes
QName Type Fixed Default Use Annotation
fullyAssigned xs:boolean optional
methodRef MethodRefType optional
stateID StateIDType required
Source
<xs:element name="MolecularState" type="MolecularStateType" minOccurs="0" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>Description of molecule states</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularStateType / Description
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="Description" type="xs:string" minOccurs="0"/>
Element MolecularStateType / MolecularStateCharacterisation
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id595 statesMolecules_xsd.tmp#id598 statesMolecules_xsd.tmp#id599 statesMolecules_xsd.tmp#id600 statesMolecules_xsd.tmp#id601 statesMolecules_xsd.tmp#id602 statesMolecules_xsd.tmp#id594
Type MolecularStateCharacterisationType
Properties
content: complex
minOccurs: 0
Model StateEnergy{0,1} , TotalStatisticalWeight{0,1} , NuclearStatisticalWeight{0,1} , NuclearSpinIsomer{0,1} , LifeTime{0,3} , Parameters*
Children LifeTime, NuclearSpinIsomer, NuclearStatisticalWeight, Parameters, StateEnergy, TotalStatisticalWeight
Instance
<MolecularStateCharacterisation>
  <StateEnergy energyOrigin="" methodRef="">{0,1}</StateEnergy>
  <TotalStatisticalWeight>{0,1}</TotalStatisticalWeight>
  <NuclearStatisticalWeight>{0,1}</NuclearStatisticalWeight>
  <NuclearSpinIsomer>{0,1}</NuclearSpinIsomer>
  <LifeTime decay="" methodRef="">{0,3}</LifeTime>
  <Parameters methodRef="">{0,unbounded}</Parameters>
</MolecularStateCharacterisation>
Source
<xs:element name="MolecularStateCharacterisation" type="MolecularStateCharacterisationType" minOccurs="0">
  <xs:unique name="molStateLifeTime">
    <!--Molecular state life time decay mechanism shouldn't be repeated within same state-->
    <xs:selector xpath="xsams:LifeTime"/>
    <xs:field xpath="@decay"/>
  </xs:unique>
</xs:element>
Element MolecularStateCharacterisationType / StateEnergy
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id43 statesMolecules_xsd.tmp#id597 statesMolecules_xsd.tmp#id596
Type StateEnergyType
Type hierarchy
Properties
content: complex
minOccurs: 0
Model Comments{0,1} , SourceRef* , Value , Accuracy{0,1}
Children Accuracy, Comments, SourceRef, Value
Instance
<StateEnergy energyOrigin="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</StateEnergy>
Attributes
QName Type Fixed Default Use Annotation
energyOrigin xs:string required
energy zero point description, like "ground state"
methodRef MethodRefType optional
Source
<xs:element name="StateEnergy" type="StateEnergyType" minOccurs="0"/>
Element MolecularStateCharacterisationType / TotalStatisticalWeight
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:positiveInteger
Properties
content: simple
minOccurs: 0
Source
<xs:element name="TotalStatisticalWeight" type="xs:positiveInteger" minOccurs="0"/>
Element MolecularStateCharacterisationType / NuclearStatisticalWeight
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:positiveInteger
Properties
content: simple
minOccurs: 0
Source
<xs:element name="NuclearStatisticalWeight" type="xs:positiveInteger" minOccurs="0"/>
Element MolecularStateCharacterisationType / NuclearSpinIsomer
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram
Type xs:string
Properties
content: simple
minOccurs: 0
Source
<xs:element name="NuclearSpinIsomer" type="xs:string" minOccurs="0"/>
Element MolecularStateCharacterisationType / LifeTime
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id43 typesAttributes_xsd.tmp#id108 typesAttributes_xsd.tmp#id107
Type LifeTimeType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: 3
Model Comments{0,1} , SourceRef* , Value , Accuracy{0,1}
Children Accuracy, Comments, SourceRef, Value
Instance
<LifeTime decay="" methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</LifeTime>
Attributes
QName Type Fixed Default Use Annotation
decay restriction of xs:token required
methodRef MethodRefType optional
Source
<xs:element name="LifeTime" type="LifeTimeType" minOccurs="0" maxOccurs="3"/>
Element MolecularStateCharacterisationType / Parameters
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id575 statesMolecules_xsd.tmp#id576 statesMolecules_xsd.tmp#id577 statesMolecules_xsd.tmp#id578 statesMolecules_xsd.tmp#id574
Type CharacterisationType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , Name{0,1} , (ValueData | VectorsData | MatrixData)
Children Comments, MatrixData, Name, SourceRef, ValueData, VectorsData
Instance
<Parameters methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</Parameters>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="Parameters" type="CharacterisationType" minOccurs="0" maxOccurs="unbounded"/>
Element MolecularStateType / Parity
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id116
Type ParityType
Properties
content: simple
minOccurs: 0
Facets
enumeration even
enumeration odd
enumeration undefined
Source
<xs:element name="Parity" type="ParityType" minOccurs="0"/>
Element MolecularStateType / Case
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Description of state using quantum numbers from one of defined cases
Diagram
Diagram commonTypes_xsd.tmp#id606 commonTypes_xsd.tmp#id605
Type BaseCase
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string required
The name of the case
Source
<xs:element name="Case" type="cases:BaseCase" minOccurs="0" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>Description of state using quantum numbers from one of defined cases</xs:documentation>
  </xs:annotation>
</xs:element>
Element MolecularStateType / StateExpansion
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id609 statesMolecules_xsd.tmp#id608
Type StateExpansionType
Type hierarchy
Properties
content: complex
minOccurs: 0
maxOccurs: unbounded
Model Comments{0,1} , SourceRef* , BasisState+
Children BasisState, Comments, SourceRef
Instance
<StateExpansion methodRef="">
  <Comments>{0,1}</Comments>
  <SourceRef>{0,unbounded}</SourceRef>
</StateExpansion>
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:element name="StateExpansion" type="StateExpansionType" minOccurs="0" maxOccurs="unbounded"/>
Element StateExpansionType / BasisState
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Basis state with it's coefficient
Diagram
Diagram statesMolecules_xsd.tmp#id612 statesMolecules_xsd.tmp#id611 statesMolecules_xsd.tmp#id610
Type StateCoeffType
Properties
content: complex
minOccurs: 1
maxOccurs: unbounded
Model Case
Children Case
Instance
<BasisState coeff="">
  <Case caseID="">{1,1}</Case>
</BasisState>
Attributes
QName Type Fixed Default Use Annotation
coeff xs:double optional
Coefficient for this basis state
Source
<xs:element name="BasisState" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded">
  <xs:annotation>
    <xs:documentation>Basis state with it's coefficient</xs:documentation>
  </xs:annotation>
</xs:element>
Element StateCoeffType / Case
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Description of basis state using one of defined cases
Attention! All basis states of the same StateExpansion should use the same case.
Diagram
Diagram commonTypes_xsd.tmp#id606 commonTypes_xsd.tmp#id605
Type BaseCase
Properties
content: complex
Attributes
QName Type Fixed Default Use Annotation
caseID xs:string required
The name of the case
Source
<xs:element name="Case" type="cases:BaseCase">
  <xs:annotation>
    <xs:documentation>Description of basis state using one of defined cases
						Attention! All basis states of the same StateExpansion should use the same case.</xs:documentation>
  </xs:annotation>
</xs:element>
Element Molecules
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Molecules or molecular ions
Diagram
Diagram statesMolecules_xsd.tmp#id201 statesMolecules_xsd.tmp#id200
Type MoleculesType
Properties
content: complex
Model Molecule+
Children Molecule
Instance
<Molecules>
  <Molecule methodRef="" speciesID="">{1,unbounded}</Molecule>
</Molecules>
Source
<xs:element name="Molecules" type="MoleculesType">
  <xs:annotation>
    <xs:documentation>Molecules or molecular ions</xs:documentation>
  </xs:annotation>
</xs:element>
Complex Type MoleculesType
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Container for Molecule records
Diagram
Diagram statesMolecules_xsd.tmp#id201
Used by
Model Molecule+
Children Molecule
Source
<xs:complexType name="MoleculesType">
  <xs:annotation>
    <xs:documentation>Container for Molecule records</xs:documentation>
  </xs:annotation>
  <xs:sequence>
    <xs:element name="Molecule" type="MoleculeType" maxOccurs="unbounded"/>
  </xs:sequence>
</xs:complexType>
Complex Type MoleculeType
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Grouped information about the single molecule.
Multiple instances of the same molecule are allowed in instance documents
to represent, for example, groups of states originating from different sources.
To distinguish same molecules, InChIKey element value from MolecularChemicalSpecies may be used.
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id615 statesMolecules_xsd.tmp#id203 statesMolecules_xsd.tmp#id590
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , MolecularChemicalSpecies , MolecularState*
Children Comments, MolecularChemicalSpecies, MolecularState, SourceRef
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
speciesID SpeciesIDType required
Source
<xs:complexType name="MoleculeType">
  <xs:annotation>
    <xs:documentation>Grouped information about the single molecule.
			Multiple instances of the same molecule are allowed in instance documents
			to represent, for example, groups of states originating from different sources.
			To distinguish same molecules, InChIKey element value from MolecularChemicalSpecies may be used.</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="MolecularChemicalSpecies" type="MolecularChemicalSpeciesType">
          <xs:annotation>
            <xs:documentation>Description of molecule and it's chemical properties</xs:documentation>
          </xs:annotation>
        </xs:element>
        <xs:element name="MolecularState" type="MolecularStateType" minOccurs="0" maxOccurs="unbounded">
          <xs:annotation>
            <xs:documentation>Description of molecule states</xs:documentation>
          </xs:annotation>
        </xs:element>
      </xs:sequence>
      <xs:attribute name="speciesID" type="SpeciesIDType" use="required"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularChemicalSpeciesType
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Diagram
Diagram statesMolecules_xsd.tmp#id205 statesMolecules_xsd.tmp#id208 statesMolecules_xsd.tmp#id209 statesMolecules_xsd.tmp#id210 statesMolecules_xsd.tmp#id211 statesMolecules_xsd.tmp#id212 statesMolecules_xsd.tmp#id213 statesMolecules_xsd.tmp#id214 statesMolecules_xsd.tmp#id215 statesMolecules_xsd.tmp#id216 statesMolecules_xsd.tmp#id229 statesMolecules_xsd.tmp#id252 statesMolecules_xsd.tmp#id550 statesMolecules_xsd.tmp#id570 statesMolecules_xsd.tmp#id589
Used by
Model OrdinaryStructuralFormula , StoichiometricFormula , IonCharge{0,1} , ChemicalName{0,1} , IUPACName{0,1} , URLFigure{0,1} , InChI{0,1} , InChIKey , CASRegistryNumber{0,1} , CNPIGroup{0,1} , PartitionFunction* , MoleculeStructure* , NormalModes* , StableMolecularProperties{0,1} , Comment{0,1}
Children CASRegistryNumber, CNPIGroup, ChemicalName, Comment, IUPACName, InChI, InChIKey, IonCharge, MoleculeStructure, NormalModes, OrdinaryStructuralFormula, PartitionFunction, StableMolecularProperties, StoichiometricFormula, URLFigure
Source
<xs:complexType name="MolecularChemicalSpeciesType">
  <xs:annotation>
    <xs:documentation>
    </xs:documentation>
  </xs:annotation>
  <xs:sequence>
    <xs:element name="OrdinaryStructuralFormula" type="ReferencedTextType"/>
    <xs:element name="StoichiometricFormula" type="xs:string"/>
    <xs:element name="IonCharge" type="xs:integer" minOccurs="0"/>
    <xs:element name="ChemicalName" type="ReferencedTextType" minOccurs="0"/>
    <xs:element name="IUPACName" type="ReferencedTextType" minOccurs="0"/>
    <xs:element name="URLFigure" type="xs:anyURI" minOccurs="0"/>
    <xs:element name="InChI" type="xs:string" minOccurs="0">
      <xs:annotation>
        <xs:documentation>Standard InChI identifier</xs:documentation>
      </xs:annotation>
    </xs:element>
    <xs:element name="InChIKey" type="xs:string" minOccurs="1">
      <xs:annotation>
        <xs:documentation>Standard InChI key</xs:documentation>
      </xs:annotation>
    </xs:element>
    <xs:element name="CASRegistryNumber" type="ReferencedTextType" minOccurs="0"/>
    <xs:element name="CNPIGroup" type="SymbolType" minOccurs="0"/>
    <xs:element name="PartitionFunction" type="PartitionFunctionType" minOccurs="0" maxOccurs="unbounded"/>
    <xs:element name="MoleculeStructure" type="MoleculeStructureType" minOccurs="0" maxOccurs="unbounded"/>
    <xs:element name="NormalModes" type="NormalModesType" minOccurs="0" maxOccurs="unbounded"/>
    <xs:element name="StableMolecularProperties" type="MolecularPropertiesType" minOccurs="0"/>
    <xs:element name="Comment" type="xs:string" minOccurs="0"/>
  </xs:sequence>
</xs:complexType>
Complex Type ReferencedTextType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id207
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Value
Children Comments, SourceRef, Value
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:complexType name="ReferencedTextType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Value" minOccurs="1" maxOccurs="1" type="xs:string"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type SymbolType
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
SymbolType, SimpleSymbolType and CentralSymbolType are used by CNPIGroup
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id218 statesMolecules_xsd.tmp#id228
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Symbol+ , LatexExpression{0,1}
Children Comments, LatexExpression, SourceRef, Symbol
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:complexType name="SymbolType">
  <xs:annotation>
    <xs:documentation>SymbolType, SimpleSymbolType and CentralSymbolType are used by CNPIGroup</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Symbol" type="SimpleSymbolType" maxOccurs="unbounded"/>
        <xs:element name="LatexExpression" type="xs:string" minOccurs="0"/>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type SimpleSymbolType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id220 statesMolecules_xsd.tmp#id226 statesMolecules_xsd.tmp#id227
Used by
Model CentralSymbol , RightCoefficient , LeftCoefficient
Children CentralSymbol, LeftCoefficient, RightCoefficient
Source
<xs:complexType name="SimpleSymbolType">
  <xs:sequence>
    <xs:element name="CentralSymbol" type="CentralSymbolType"/>
    <xs:element name="RightCoefficient" type="xs:string"/>
    <xs:element name="LeftCoefficient" type="xs:string"/>
  </xs:sequence>
</xs:complexType>
Complex Type CentralSymbolType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id222 statesMolecules_xsd.tmp#id223 statesMolecules_xsd.tmp#id224 statesMolecules_xsd.tmp#id225
Type extension of xs:string
Used by
Attributes
QName Type Fixed Default Use Annotation
LowerLeftValue xs:string optional
LowerRightValue xs:string optional
UpperLeftValue xs:string optional
UpperRightValue xs:string optional
Source
<xs:complexType name="CentralSymbolType">
  <xs:simpleContent>
    <xs:extension base="xs:string">
      <xs:attribute name="UpperLeftValue" type="xs:string"/>
      <xs:attribute name="LowerLeftValue" type="xs:string"/>
      <xs:attribute name="UpperRightValue" type="xs:string"/>
      <xs:attribute name="LowerRightValue" type="xs:string"/>
    </xs:extension>
  </xs:simpleContent>
</xs:complexType>
Complex Type MoleculeStructureType
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Molecular structure description, using CML atomArray and bondArray imported from CML namespace
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id548 schema_xsd.tmp#id254 schema_xsd.tmp#id372
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , atomArray+ , bondArray*
Children Comments, SourceRef, atomArray, bondArray
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
methodRef MethodRefType optional
Source
<xs:complexType name="MoleculeStructureType">
  <xs:annotation>
    <xs:documentation>Molecular structure description, using CML atomArray and bondArray imported from CML namespace</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element ref="cml:atomArray" minOccurs="1" maxOccurs="unbounded"/>
        <xs:element ref="cml:bondArray" minOccurs="0" maxOccurs="unbounded"/>
      </xs:sequence>
      <xs:attribute name="electronicStateRef" type="StateRefType"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type NormalModesType
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
NormalModes container for one or more NormalMode elements
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id569 statesMolecules_xsd.tmp#id552
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , NormalMode+
Children Comments, NormalMode, SourceRef
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
methodRef MethodRefType optional
Source
<xs:complexType name="NormalModesType">
  <xs:annotation>
    <xs:documentation>NormalModes container for one or more NormalMode elements</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="NormalMode" type="NormalModeType" minOccurs="1" maxOccurs="unbounded"/>
      </xs:sequence>
      <xs:attribute name="electronicStateRef" type="StateRefType"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type NormalModeType
Namespace http://vamdc.org/xml/xsams/0.2
Annotations
Data relating to the normal modes of a molecule in a particular electronic state,
giving the frequency, intensity and atomic displacement vectors. The electronic
state is identified by the electronicStateRef attribute and the normal mode
symmetry species by the pointGroupSymmetry attribute.
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id565 statesMolecules_xsd.tmp#id566 statesMolecules_xsd.tmp#id567 statesMolecules_xsd.tmp#id554 statesMolecules_xsd.tmp#id555 statesMolecules_xsd.tmp#id556
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , HarmonicFrequency{0,1} , Intensity{0,1} , DisplacementVectors{0,1}
Children Comments, DisplacementVectors, HarmonicFrequency, Intensity, SourceRef
Attributes
QName Type Fixed Default Use Annotation
electronicStateRef StateRefType optional
id NormalModeIDType optional
methodRef MethodRefType optional
pointGroupSymmetry xs:string optional
Source
<xs:complexType name="NormalModeType">
  <xs:annotation>
    <xs:documentation>Data relating to the normal modes of a molecule in a particular electronic state,
							  giving the frequency, intensity and atomic displacement vectors. The electronic
							  state is identified by the electronicStateRef attribute and the normal mode
							  symmetry species by the pointGroupSymmetry attribute.</xs:documentation>
  </xs:annotation>
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="HarmonicFrequency" type="DataType" minOccurs="0" maxOccurs="1"/>
        <xs:element name="Intensity" type="DataType" minOccurs="0" maxOccurs="1"/>
        <xs:element name="DisplacementVectors" type="VectorsType" minOccurs="0" maxOccurs="1"/>
      </xs:sequence>
      <xs:attribute name="electronicStateRef" type="StateRefType"/>
      <xs:attribute name="pointGroupSymmetry" type="xs:string" use="optional"/>
      <xs:attribute name="id" type="NormalModeIDType"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularPropertiesType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id572 statesMolecules_xsd.tmp#id573
Used by
Model MolecularWeight{0,1} , OtherProperties*
Children MolecularWeight, OtherProperties
Source
<xs:complexType name="MolecularPropertiesType">
  <xs:sequence>
    <xs:element name="MolecularWeight" type="DataType" minOccurs="0"/>
    <xs:element name="OtherProperties" type="CharacterisationType" minOccurs="0" maxOccurs="unbounded"/>
  </xs:sequence>
</xs:complexType>
Complex Type CharacterisationType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id575 statesMolecules_xsd.tmp#id576 statesMolecules_xsd.tmp#id577 statesMolecules_xsd.tmp#id578
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Name{0,1} , (ValueData | VectorsData | MatrixData)
Children Comments, MatrixData, Name, SourceRef, ValueData, VectorsData
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:complexType name="CharacterisationType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Name" type="xs:string" minOccurs="0"/>
        <xs:choice minOccurs="0">
          <xs:element name="ValueData" type="DataType"/>
          <xs:element name="VectorsData" type="VectorsType"/>
          <xs:element name="MatrixData" type="MatrixType"/>
        </xs:choice>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularStateType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id613 statesMolecules_xsd.tmp#id614 statesMolecules_xsd.tmp#id592 statesMolecules_xsd.tmp#id593 statesMolecules_xsd.tmp#id603 statesMolecules_xsd.tmp#id604 statesMolecules_xsd.tmp#id607
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Description{0,1} , MolecularStateCharacterisation{0,1} , Parity{0,1} , Case* , StateExpansion*
Children Case, Comments, Description, MolecularStateCharacterisation, Parity, SourceRef, StateExpansion
Attributes
QName Type Fixed Default Use Annotation
fullyAssigned xs:boolean optional
methodRef MethodRefType optional
stateID StateIDType required
Source
<xs:complexType name="MolecularStateType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="Description" type="xs:string" minOccurs="0"/>
        <xs:element name="MolecularStateCharacterisation" type="MolecularStateCharacterisationType" minOccurs="0">
          <xs:unique name="molStateLifeTime">
            <!--Molecular state life time decay mechanism shouldn't be repeated within same state-->
            <xs:selector xpath="xsams:LifeTime"/>
            <xs:field xpath="@decay"/>
          </xs:unique>
        </xs:element>
        <xs:element name="Parity" type="ParityType" minOccurs="0"/>
        <xs:element name="Case" type="cases:BaseCase" minOccurs="0" maxOccurs="unbounded">
          <xs:annotation>
            <xs:documentation>Description of state using quantum numbers from one of defined cases</xs:documentation>
          </xs:annotation>
        </xs:element>
        <xs:element name="StateExpansion" type="StateExpansionType" minOccurs="0" maxOccurs="unbounded"/>
      </xs:sequence>
      <xs:attribute name="stateID" type="StateIDType" use="required"/>
      <xs:attribute name="fullyAssigned" type="xs:boolean" use="optional"/>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type MolecularStateCharacterisationType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id595 statesMolecules_xsd.tmp#id598 statesMolecules_xsd.tmp#id599 statesMolecules_xsd.tmp#id600 statesMolecules_xsd.tmp#id601 statesMolecules_xsd.tmp#id602
Used by
Model StateEnergy{0,1} , TotalStatisticalWeight{0,1} , NuclearStatisticalWeight{0,1} , NuclearSpinIsomer{0,1} , LifeTime{0,3} , Parameters*
Children LifeTime, NuclearSpinIsomer, NuclearStatisticalWeight, Parameters, StateEnergy, TotalStatisticalWeight
Source
<xs:complexType name="MolecularStateCharacterisationType">
  <xs:sequence>
    <xs:element name="StateEnergy" type="StateEnergyType" minOccurs="0"/>
    <xs:element name="TotalStatisticalWeight" type="xs:positiveInteger" minOccurs="0"/>
    <xs:element name="NuclearStatisticalWeight" type="xs:positiveInteger" minOccurs="0"/>
    <xs:element name="NuclearSpinIsomer" type="xs:string" minOccurs="0"/>
    <xs:element name="LifeTime" type="LifeTimeType" minOccurs="0" maxOccurs="3"/>
    <xs:element name="Parameters" type="CharacterisationType" minOccurs="0" maxOccurs="unbounded"/>
  </xs:sequence>
</xs:complexType>
Complex Type StateEnergyType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 typesAttributes_xsd.tmp#id44 typesAttributes_xsd.tmp#id48 typesAttributes_xsd.tmp#id43 statesMolecules_xsd.tmp#id597
Type extension of DataType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , Value , Accuracy{0,1}
Children Accuracy, Comments, SourceRef, Value
Attributes
QName Type Fixed Default Use Annotation
energyOrigin xs:string required
energy zero point description, like "ground state"
methodRef MethodRefType optional
Source
<xs:complexType name="StateEnergyType">
  <xs:complexContent>
    <xs:extension base="DataType">
      <xs:attribute name="energyOrigin" type="xs:string" use="required">
        <xs:annotation>
          <xs:documentation>energy zero point description, like "ground state"</xs:documentation>
        </xs:annotation>
      </xs:attribute>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type StateExpansionType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram typesAttributes_xsd.tmp#id40 typesAttributes_xsd.tmp#id38 typesAttributes_xsd.tmp#id39 typesAttributes_xsd.tmp#id37 statesMolecules_xsd.tmp#id609
Type extension of PrimaryType
Type hierarchy
Used by
Model Comments{0,1} , SourceRef* , BasisState+
Children BasisState, Comments, SourceRef
Attributes
QName Type Fixed Default Use Annotation
methodRef MethodRefType optional
Source
<xs:complexType name="StateExpansionType">
  <xs:complexContent>
    <xs:extension base="PrimaryType">
      <xs:sequence>
        <xs:element name="BasisState" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded">
          <xs:annotation>
            <xs:documentation>Basis state with it's coefficient</xs:documentation>
          </xs:annotation>
        </xs:element>
      </xs:sequence>
    </xs:extension>
  </xs:complexContent>
</xs:complexType>
Complex Type StateCoeffType
Namespace http://vamdc.org/xml/xsams/0.2
Diagram
Diagram statesMolecules_xsd.tmp#id612 statesMolecules_xsd.tmp#id611
Used by
Model Case
Children Case
Attributes
QName Type Fixed Default Use Annotation
coeff xs:double optional
Coefficient for this basis state
Source
<xs:complexType name="StateCoeffType">
  <xs:sequence>
    <xs:element name="Case" type="cases:BaseCase">
      <xs:annotation>
        <xs:documentation>Description of basis state using one of defined cases
						Attention! All basis states of the same StateExpansion should use the same case.</xs:documentation>
      </xs:annotation>
    </xs:element>
  </xs:sequence>
  <xs:attribute name="coeff" type="xs:double">
    <xs:annotation>
      <xs:documentation>Coefficient for this basis state</xs:documentation>
    </xs:annotation>
  </xs:attribute>
</xs:complexType>
Attribute CentralSymbolType / @UpperLeftValue
Namespace No namespace
Type xs:string
Properties
content: simple
Used by
Complex Type CentralSymbolType
Source
<xs:attribute name="UpperLeftValue" type="xs:string"/>
Attribute CentralSymbolType / @LowerLeftValue
Namespace No namespace
Type xs:string
Properties
content: simple
Used by
Complex Type CentralSymbolType
Source
<xs:attribute name="LowerLeftValue" type="xs:string"/>
Attribute CentralSymbolType / @UpperRightValue
Namespace No namespace
Type xs:string
Properties
content: simple
Used by
Complex Type CentralSymbolType
Source
<xs:attribute name="UpperRightValue" type="xs:string"/>
Attribute CentralSymbolType / @LowerRightValue
Namespace No namespace
Type xs:string
Properties
content: simple
Used by
Complex Type CentralSymbolType
Source
<xs:attribute name="LowerRightValue" type="xs:string"/>
Attribute MoleculeStructureType / @electronicStateRef
Namespace No namespace
Type StateRefType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type MoleculeStructureType
Source
<xs:attribute name="electronicStateRef" type="StateRefType"/>
Attribute NormalModeType / @electronicStateRef
Namespace No namespace
Type StateRefType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type NormalModeType
Source
<xs:attribute name="electronicStateRef" type="StateRefType"/>
Attribute NormalModeType / @pointGroupSymmetry
Namespace No namespace
Type xs:string
Properties
use: optional
Used by
Complex Type NormalModeType
Source
<xs:attribute name="pointGroupSymmetry" type="xs:string" use="optional"/>
Attribute NormalModeType / @id
Namespace No namespace
Type NormalModeIDType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (V.+)
Used by
Complex Type NormalModeType
Source
<xs:attribute name="id" type="NormalModeIDType"/>
Attribute NormalModesType / @electronicStateRef
Namespace No namespace
Type StateRefType
Properties
content: simple
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type NormalModesType
Source
<xs:attribute name="electronicStateRef" type="StateRefType"/>
Attribute StateEnergyType / @energyOrigin
Namespace No namespace
Annotations
energy zero point description, like "ground state"
Type xs:string
Properties
use: required
Used by
Complex Type StateEnergyType
Source
<xs:attribute name="energyOrigin" type="xs:string" use="required">
  <xs:annotation>
    <xs:documentation>energy zero point description, like "ground state"</xs:documentation>
  </xs:annotation>
</xs:attribute>
Attribute StateCoeffType / @coeff
Namespace No namespace
Annotations
Coefficient for this basis state
Type xs:double
Properties
content: simple
Used by
Complex Type StateCoeffType
Source
<xs:attribute name="coeff" type="xs:double">
  <xs:annotation>
    <xs:documentation>Coefficient for this basis state</xs:documentation>
  </xs:annotation>
</xs:attribute>
Attribute MolecularStateType / @stateID
Namespace No namespace
Type StateIDType
Properties
use: required
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (S.+)
Used by
Complex Type MolecularStateType
Source
<xs:attribute name="stateID" type="StateIDType" use="required"/>
Attribute MolecularStateType / @fullyAssigned
Namespace No namespace
Type xs:boolean
Properties
use: optional
Used by
Complex Type MolecularStateType
Source
<xs:attribute name="fullyAssigned" type="xs:boolean" use="optional"/>
Attribute MoleculeType / @speciesID
Namespace No namespace
Type SpeciesIDType
Properties
use: required
Facets
pattern (\i\c*) & ([\i-[:]][\c-[:]]*) & (X.+)
Used by
Complex Type MoleculeType
Source
<xs:attribute name="speciesID" type="SpeciesIDType" use="required"/>