statesMolecules.xsd

<?xml version="1.0" encoding="UTF-8"?>
<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:cml="http://www.xml-cml.org/schema"
	xmlns:cases="http://vamdc.org/xml/xsams/1.0/cases/commonTypes"
	elementFormDefault="qualified" attributeFormDefault="unqualified"
	xmlns="http://vamdc.org/xml/xsams/1.0"
	xmlns:xsams="http://vamdc.org/xml/xsams/1.0"
	targetNamespace="http://vamdc.org/xml/xsams/1.0">
	
	<!-- Import the CML Schema into its own namespace -->
	<xs:import namespace="http://www.xml-cml.org/schema" schemaLocation="./cml/schema.xsd"/>
	<!-- Import base CASE-BY-CASE namespace-->
	<xs:import namespace="http://vamdc.org/xml/xsams/1.0/cases/commonTypes" schemaLocation="./cases/commonTypes.xsd"/>
	<xs:include schemaLocation="typesAttributes.xsd"/>
	<xs:element name="Molecules" type="MoleculesType">
		<xs:annotation>
			<xs:documentation>Molecules or molecular ions</xs:documentation>
		</xs:annotation>
	</xs:element>
	
	<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>
	
	<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="BasisStates" type="BasisStatesType" minOccurs="0" maxOccurs="unbounded"></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>
	
	<xs:complexType name="MolecularChemicalSpeciesType">
		<xs:annotation>
			<xs:documentation>
				
			</xs:documentation>
		</xs:annotation>	
		<xs:sequence>
			<xs:element name="OrdinaryStructuralFormula" type="ReferencedTextType" minOccurs="0"/>
			<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="xs:string" minOccurs="0">
				<xs:annotation>
					<xs:documentation>Latex string representing the CNPI group symbol</xs:documentation>
				</xs:annotation>
			</xs:element>
			<xs:element name="VAMDCSpeciesID" type="xs:string" minOccurs="0">
				<xs:annotation>
					<xs:documentation>VAMDC species identifier, VAMDC-wide identifer from a central species database</xs:documentation>
				</xs:annotation>
			</xs:element>
			<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>
	
	<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>
	
	<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>
	
	<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>
	
	<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>
	
	<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:attribute name="auxillary" type="xs:boolean" use="optional" default="false"/>
			</xs:extension>
		</xs:complexContent>
	</xs:complexType>
	
	<xs:complexType name="BasisStatesType">
		<xs:complexContent>
			<xs:extension base="PrimaryType">
				<xs:sequence>
					<xs:element name="BasisState" type="BasisStateType" minOccurs="1" maxOccurs="unbounded">
						<xs:annotation>
							<xs:documentation>A basis state's quantum numbers</xs:documentation>
						</xs:annotation>
					</xs:element>
				</xs:sequence>
			</xs:extension>
		</xs:complexContent>
	</xs:complexType>
	
	<xs:complexType name="BasisStateType">
		<xs:complexContent>
			<xs:extension base="PrimaryType">
				<xs:sequence>
					<xs:element name="Case" type="cases:BaseCase" minOccurs="1" maxOccurs="unbounded"/>
				</xs:sequence>
				<xs:attribute name="basisStateID" type="BasisStateIDType" use="required"/>
			</xs:extension>
		</xs:complexContent>
	</xs:complexType>
	
	<xs:complexType name="StateExpansionType">
		<xs:complexContent>
			<xs:extension base="PrimaryType">
				<xs:sequence>
					<xs:element name="Coeff" type="StateCoeffType" minOccurs="1" maxOccurs="unbounded">
						<xs:annotation>
							<xs:documentation>
								The coefficient to a basis state
							</xs:documentation>
						</xs:annotation>
					</xs:element>
				</xs:sequence>
			</xs:extension>
		</xs:complexContent>
	</xs:complexType>
	
	<xs:complexType name="StateCoeffType">
		<xs:annotation>
			<xs:documentation>Coefficient for this basis state</xs:documentation>
		</xs:annotation>
		<xs:simpleContent>
			<xs:extension base="xs:double">
				<xs:attribute name="basisStateRef" type="BasisStateRefType">
					<xs:annotation>
						<xs:documentation>Reference to the ID of this basis state</xs:documentation>
					</xs:annotation>
				</xs:attribute>
			</xs:extension>
		</xs:simpleContent>
	</xs:complexType>

	<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="NuclearSpinIsomerType" 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>

	<xs:complexType name="SymmetryType">
		<xs:simpleContent>
			<xs:extension base="xs:string">
				<xs:attribute name="group" use="optional">
					<xs:annotation><xs:documentation>
						A string identifying the group to which this symmetry label applies
					</xs:documentation></xs:annotation>
				</xs:attribute>
			</xs:extension>
		</xs:simpleContent>
	</xs:complexType>
	
	<xs:complexType name="NuclearSpinIsomerType">
		<xs:annotation><xs:documentation>
			Description of nuclear spin isomer, either by name(ortho/para/meta) 
			or by symmetry of the lowest rovibrational state
		</xs:documentation></xs:annotation>
		<xs:complexContent>
			<xs:extension base="PrimaryType">
				<xs:sequence>
					<xs:element name="Name" type="xs:string">
						<xs:annotation><xs:documentation>
							Spin isomer conventional name, like 'ortho','para','meta','A','E'.
						</xs:documentation></xs:annotation>
					</xs:element>
					<xs:element name="LowestRoVibSym" type="SymmetryType" minOccurs="0">
						<xs:annotation><xs:documentation>
						The symmetry species of the rovibronic wavefunction of the lowest state 
						of the nuclear spin isomer
						</xs:documentation></xs:annotation>
					</xs:element>
				</xs:sequence>
				<xs:attribute name="lowestEnergyStateRef" type="StateRefType" use="required">
					<xs:annotation><xs:documentation>
					Reference to the state of this spin isomer having the lowest energy
					</xs:documentation></xs:annotation> 
				</xs:attribute>
			</xs:extension>
		</xs:complexContent>        
	</xs:complexType>
	
	<xs:complexType name="StateEnergyType">
		<xs:complexContent>
			<xs:extension base="DataType">
				<xs:attribute name="energyOrigin" type="StateRefType" use="required">
					<xs:annotation>
						<xs:documentation>Reference to the state defining zero point energy</xs:documentation>
					</xs:annotation>
				</xs:attribute>
			</xs:extension>
		</xs:complexContent>
	</xs:complexType>
	
	<xs:complexType name="PartitionFunctionType">
		<xs:annotation>
			<xs:documentation>The partition function as a function of temperature: Q(T), expressed as a pair of
			DataSeries columns</xs:documentation>
		</xs:annotation>
		<xs:complexContent>
			<xs:extension base="PrimaryType">
				<xs:sequence>
					<xs:element name="T" type="DataSeriesType" minOccurs="1" maxOccurs="1"/>
					<xs:element name="Q" type="DataSeriesType" minOccurs="1" maxOccurs="1"/>
					<xs:element name="NuclearSpinIsomer" type="NuclearSpinIsomerType" minOccurs="0"/>
				</xs:sequence>
			</xs:extension>
		</xs:complexContent>
	</xs:complexType>
	
	<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>
	
	<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>
</xs:schema>