element electron

element {http://www.xml-cml.org/schema/cml2/core}electron

Abstractfalse (This can be used in an instance)
Nillablefalse (Instance values cannot use xsi:nil)
Target Namespacehttp://www.xml-cml.org/schema/cml2/core
Declared Namespacesxmlns:val=http://www.w3.org/1999/XSL/TransformX
xmlns:stm=http://www.xml-cml.org/schema/stmml
xmlns:xsd=http://www.w3.org/2001/XMLSchema
xmlns:xlink=http://www.w3.org/1999/xlink
xmlns:cml=http://www.xml-cml.org/schema/cml2/core
xmlns=http://www.xml-cml.org/schema/cml2/core


Source

<xsd:element name="electron" id="el.electron">
    <
xsd:annotation>
        <
xsd:documentation>
            <
div class="summary">One or more electrons.</div>
            <
div class="description">
                <
p>
Since there is very little use of electrons in current
chemical information this is a fluid concept. I expect it to be used for electron
counting, input and output of theochem operations, descriptions of orbitals,
spin states, oxidation states, etc. Electrons can be associated with atoms, bonds
and combinations of these. At present there is no hardcoded semantics. However,
                    
<tt>atomRef</tt>
and similar attributes can be used to associate electrons with
atoms or bonds
                
</p>
            </
div>
            <
div class="example">
                <
pre>
<cml title="electron example">
<molecule id="m1">
<atomArray atomID="a1 a2 a3 a4 a5 a6"/>
<bondArray
order="A A A A A A"
bondID="b1 b2 b3 b4 b5 b6"
atomRef1="a1 a2 a3 a4 a5 a6"
atomRef2="a6 a1 a2 a3 a4 a5"/>
<electron count="6"
bondRefs="b1 b2 b3 b4 b5 b6"
atomRefs="a1 a2 a3 a4 a5 a6"/>
</molecule>
</cml>
                
</pre>
            </
div>
        </
xsd:documentation>
    </
xsd:annotation>
    <
xsd:complexType>
        <
xsd:sequence/>
        <
xsd:attributeGroup ref="tit_id_conv_dictGroup"/>
        <
xsd:attribute name="atomRef" type="atomRefType"/>
        <
xsd:attribute name="atomRefs" type="atomRefArrayType"/>
        <
xsd:attribute name="bondRef" type="bondRefType"/>
        <
xsd:attribute name="bondRefs" type="bondRefArrayType"/>
        <
xsd:attribute name="count" type="xsd:positiveInteger">
            <
xsd:annotation>
                <
xsd:documentation>
                    <
div class="summary">The number of electrons.</div>
                    <
div class="description">No formal default, but assumed to be 1. At present restricted to integers.</div>
                </
xsd:documentation>
            </
xsd:annotation>
        </
xsd:attribute>
        <
xsd:attributeGroup ref="ref">
<!--
<xsd:annotation>
<xsd:documentation>
<div class="summary">Available for subclassing to provide alternative properties for atoms. </div>
</xsd:documentation>
</xsd:annotation>
-->
        </
xsd:attributeGroup>
    </
xsd:complexType>
</
xsd:element>


Documentation

One or more electrons.

Since there is very little use of electrons in current chemical information this is a fluid concept. I expect it to be used for electron counting, input and output of theochem operations, descriptions of orbitals, spin states, oxidation states, etc. Electrons can be associated with atoms, bonds and combinations of these. At present there is no hardcoded semantics. However, atomRef and similar attributes can be used to associate electrons with atoms or bonds

<cml title="electron example">
  <molecule id="m1">
    <atomArray atomID="a1 a2 a3 a4 a5 a6"/>
    <bondArray
      order="A A A A A A"
      bondID="b1 b2 b3 b4 b5 b6"
      atomRef1="a1 a2 a3 a4 a5 a6"
      atomRef2="a6 a1 a2 a3 a4 a5"/>
    <electron count="6"
      bondRefs="b1 b2 b3 b4 b5 b6"
      atomRefs="a1 a2 a3 a4 a5 a6"/>
  </molecule>
</cml>
       


element electron


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