Skip to content

Commit

Permalink
Add more comments to NuclearSpinIsomer, organize indents
Browse files Browse the repository at this point in the history
  • Loading branch information
@misdoro
misdoro committed Jul 24, 2012
1 parent dd02a4c commit eadbb1a
Showing 1 changed file with 84 additions and 75 deletions.
159 changes: 84 additions & 75 deletions statesMolecules.xsd
View file
Original file line number Diff line number Diff line change
Expand Up @@ -143,9 +143,9 @@
<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>
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">
Expand Down Expand Up @@ -246,55 +246,64 @@
</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: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:simpleType name="NuclearSpinIsomerValueType">
<xs:restriction base="xs:token">
<xs:enumeration value="ortho"/>
<xs:enumeration value="meta"/>
<xs:enumeration value="para"/>
</xs:restriction>
</xs:simpleType>
<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:simpleType name="NuclearSpinIsomerValueType">
<xs:restriction base="xs:token">
<xs:enumeration value="ortho"/>
<xs:enumeration value="meta"/>
<xs:enumeration value="para"/>
</xs:restriction>
</xs:simpleType>

<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>A string, 'ortho', 'meta' or 'para' identifying the nuclear spin isomer</xs:documentation>
</xs:annotation>
<xs:complexContent>
<xs:extension base="PrimaryType">
<xs:sequence>
<xs:element name="Name" type="NuclearSpinIsomerValueType" minOccurs="0"/>
<xs:element name="LowestRoVibSym" type="SymmetryType" minOccurs="0"/>
</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="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="NuclearSpinIsomerValueType" minOccurs="0">
<xs:annotation><xs:documentation>
Spin isomer name, a choice of 'ortho','para' or 'meta'.
</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>
Expand All @@ -307,30 +316,30 @@
</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: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>

0 comments on commit eadbb1a

Please sign in to comment.