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xtdb-schema.xsd
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<!--
FT, 05-03-2024
attempt to match with spec doc 0.0.6
comments: some elements are not yet implemented, and some are not yet
fully implemented.
especially the CrystalStructure part is missing, and models/excess parameters
etc.
-->
<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema"
elementFormDefault="qualified">
<xs:complexType name="TrangeType">
<xs:attribute name="LowT" type="xs:float" use="optional" />
<xs:attribute name="HighT" type="xs:float" use="optional" />
<xs:attribute name="Expr" type="xs:string" />
</xs:complexType>
<xs:simpleType name="FunctionIdType">
<xs:restriction base="xs:string">
<xs:maxLength value="16" />
</xs:restriction>
</xs:simpleType>
<xs:simpleType name="PhaseIdType">
<xs:restriction base="xs:string">
<xs:maxLength value="24" />
<!-- starting with A-Z, allowing _ and numbers, but explicitly
forbid '(' and ')'-->
<xs:pattern value="[A-Z]([A-Za-z]|_|[0-9]|^\(|^\))*" />
</xs:restriction>
</xs:simpleType>
<xs:complexType name="SpeciesType">
<xs:attribute name="Id" use="required">
<xs:simpleType>
<xs:restriction base="xs:string">
<xs:maxLength value="24" />
</xs:restriction>
</xs:simpleType>
</xs:attribute>
<xs:attribute name="Stoichiometry" use="required">
<xs:simpleType>
<xs:restriction base="xs:string">
<xs:pattern value="([A-Za-z0-9.])+(\/(\+|-)[0-9]+)?" />
</xs:restriction>
</xs:simpleType>
</xs:attribute>
</xs:complexType>
<xs:simpleType name="ElementIdType">
<xs:restriction base="xs:string">
<xs:maxLength value="2" />
<xs:minLength value="1" />
</xs:restriction>
</xs:simpleType>
<xs:complexType name="ParameterType">
<xs:sequence>
<xs:element name="Trange" type="TrangeType" minOccurs="0" maxOccurs="unbounded" />
</xs:sequence>
<xs:attribute name="Id">
<xs:simpleType>
<xs:restriction base="xs:string">
</xs:restriction>
</xs:simpleType>
</xs:attribute>
<xs:attribute name="Expr" type="xs:string" />
<xs:attribute name="Bibref" type="xs:string" />
<xs:attribute name="LowT" type="xs:string" use="optional" />
<xs:attribute name="HighT" type="xs:string" use="optional" />
</xs:complexType>
<xs:element name="Database">
<xs:complexType>
<xs:sequence>
<xs:element name="metadata">
<xs:complexType>
<xs:sequence>
<xs:element name="writer" type="xs:string" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="Defaults" maxOccurs="1">
<xs:complexType>
<xs:attribute name="LowT" type="xs:float" use="optional" />
<xs:attribute name="HighT" type="xs:float" use="optional" />
<xs:attribute name="Bibref" type="xs:string" use="optional" />
</xs:complexType>
</xs:element>
<xs:element name="Models" minOccurs="0" maxOccurs="1">
</xs:element>
<xs:element name="Element" minOccurs="0" maxOccurs="unbounded">
<xs:complexType>
<xs:attribute name="Id" type="ElementIdType"
use="required" />
<xs:attribute name="Refstate" type="xs:string" use="required" />
<xs:attribute name="Mass" type="xs:string" use="required" />
<xs:attribute name="H298" type="xs:float" use="required" />
<xs:attribute name="S298" type="xs:float" use="required" />
</xs:complexType>
</xs:element>
<xs:element name="Species" type="SpeciesType" minOccurs="0" maxOccurs="unbounded">
</xs:element>
<xs:element name="TPfun" minOccurs="0" maxOccurs="unbounded">
<xs:complexType>
<!-- Sadly it's not possible to make it dependent:
*either* a Expr attribute to TPfun, OR a child node 'Trange' should be used. -->
<xs:sequence>
<xs:element name="Trange" type="TrangeType"
minOccurs="0"
maxOccurs="unbounded" />
</xs:sequence>
<xs:attribute name="Id" type="FunctionIdType"
use="required" />
<xs:attribute name="Reference" type="xs:string" use="optional" />
<xs:attribute name="Expr" type="xs:string"
use="optional" />
</xs:complexType>
</xs:element>
<xs:element name="Phase" minOccurs="0" maxOccurs="unbounded">
<xs:complexType>
<xs:sequence>
<xs:element name="Sublattices" minOccurs="0" maxOccurs="unbounded">
<xs:complexType>
<xs:sequence>
<xs:element name="Constituents" minOccurs="0"
maxOccurs="unbounded">
<xs:complexType>
<xs:attribute name="Sublattice"
type="xs:int"
use="required" />
<xs:attribute name="List"
type="xs:string"
use="required" />
</xs:complexType>
</xs:element>
</xs:sequence>
<xs:attribute name="NumberOf" type="xs:int" use="required" />
<xs:attribute name="Multiplicities"
type="xs:string"
use="required" />
</xs:complexType>
</xs:element>
<xs:element name="AmendPhase" minOccurs="0"
maxOccurs="1">
<xs:complexType>
<xs:attribute name="Model"
type="xs:string"
use="required" />
</xs:complexType>
</xs:element>
</xs:sequence>
<xs:attribute name="Id" type="PhaseIdType" use="required" />
<xs:attribute name="Configuration" type="xs:string" use="required" />
<xs:attribute name="State" type="xs:string" use="required" />
</xs:complexType>
</xs:element>
<xs:element name="UnaryParameters" minOccurs="0">
<xs:complexType>
<xs:sequence>
<xs:element name="Parameter" type="ParameterType" minOccurs="0"
maxOccurs="unbounded" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="BinaryParameters" minOccurs="0">
<xs:complexType>
<xs:sequence>
<xs:element name="Parameter" type="ParameterType" minOccurs="0"
maxOccurs="unbounded" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="HigherParameters" minOccurs="0">
<xs:complexType>
<xs:sequence>
<xs:element name="Parameter" type="ParameterType" minOccurs="0"
maxOccurs="unbounded" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="Bibliography" minOccurs="0">
<xs:complexType>
<xs:sequence>
<xs:element name="Bibitem" minOccurs="0"
maxOccurs="unbounded">
<xs:complexType>
<xs:attribute name="Id" type="xs:string" use="required" />
<xs:attribute name="Text" type="xs:string" use="required" />
</xs:complexType>
</xs:element>
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="TDBComments" type="xs:string" minOccurs="0" />
</xs:sequence>
<xs:attribute name="version" type="xs:string" use="required" />
</xs:complexType>
</xs:element>
</xs:schema>