cml23.xsd

化学图形处理软件

    -->
</xsd:simpleType><xsd:simpleType name="countType" id="st.countType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A count multiplier for an object.</h:div>
            <h:div class="description">Many elements represent objects which can occur an arbitrary number of times in a scientific context. Examples are <h:tt>action</h:tt>, <h:tt>object</h:tt> or <h:tt>molecule</h:tt>s.</h:div>
            <h:div class="curation">2005-10-16. Changed to positiveNumerType.</h:div>
            <h:div class="example" href="countType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="positiveNumberType"/>
</xsd:simpleType><xsd:simpleType name="dataTypeType" id="st.dataTypeType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">an enumerated type for all dataTypes in STM.</h:div>
            <h:div class="description">
                <h:p>
                    <h:tt>dataTypeType</h:tt> represents an enumeration of allowed dataTypes
               (at present identical with those in XML-Schemas (Part2- datatypes).
               This means that implementers should be able to use standard XMLSchema-based
               tools for validation without major implementation problems.
            </h:p>
                <h:p>It will often be used an an attribute on 
            <h:a href="el.scalar">scalar</h:a>,
            <h:a href="el.array">array</h:a> or
            <h:a href="el.matrix">matrix</h:a> 
            elements.</h:p></h:div>
            <h:div class="description">Note: the attribute xsi:type might be used to enforce the type-checking but I haven't worked this through yet.</h:div>

            <h:div class="example" href="dataTypeType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="xsd:string"/>
                <xsd:enumeration value="xsd:boolean"/>
                <xsd:enumeration value="xsd:float"/>
                <xsd:enumeration value="xsd:double"/>
                <xsd:enumeration value="xsd:decimal"/>
                <xsd:enumeration value="xsd:duration"/>
                <xsd:enumeration value="xsd:dateTime"/>
                <xsd:enumeration value="xsd:time"/>
                <xsd:enumeration value="xsd:date"/>
                <xsd:enumeration value="xsd:gYearMonth"/>
                <xsd:enumeration value="xsd:gYear"/>
                <xsd:enumeration value="xsd:gMonthDay"/>
                <xsd:enumeration value="xsd:gDay"/>
                <xsd:enumeration value="xsd:gMonth"/>
                <xsd:enumeration value="xsd:hexBinary"/>
                <xsd:enumeration value="xsd:base64Binary"/>
                <xsd:enumeration value="xsd:anyURI"/>
                <xsd:enumeration value="xsd:QName"/>
                <xsd:enumeration value="xsd:NOTATION"/>
                <xsd:enumeration value="xsd:normalizedString"/>
                <xsd:enumeration value="xsd:token"/>
                <xsd:enumeration value="xsd:language"/>
                <xsd:enumeration value="xsd:IDREFS"/>
                <xsd:enumeration value="xsd:ENTITIES"/>
                <xsd:enumeration value="xsd:NMTOKEN"/>
                <xsd:enumeration value="xsd:NMTOKENS"/>
                <xsd:enumeration value="xsd:Name"/>
                <xsd:enumeration value="xsd:NCName"/>
                <xsd:enumeration value="xsd:ID"/>
                <xsd:enumeration value="xsd:IDREF"/>
                <xsd:enumeration value="xsd:ENTITY"/>
                <xsd:enumeration value="xsd:integer"/>
                <xsd:enumeration value="xsd:nonPositiveInteger"/>
                <xsd:enumeration value="xsd:negativeInteger"/>
                <xsd:enumeration value="xsd:long"/>
                <xsd:enumeration value="xsd:int"/>
                <xsd:enumeration value="xsd:short"/>
                <xsd:enumeration value="xsd:byte"/>
                <xsd:enumeration value="xsd:nonNegativeInteger"/>
                <xsd:enumeration value="xsd:unsignedLong"/>
                <xsd:enumeration value="xsd:unsignedInt"/>
                <xsd:enumeration value="xsd:unsignedShort"/>
                <xsd:enumeration value="xsd:unsignedByte"/>
                <xsd:enumeration value="xsd:positiveInteger"/>
<!-- CML types -->                
                <xsd:enumeration value="dataTypeType"/>
                <xsd:enumeration value="namespaceRefType"/>
                <xsd:enumeration value="unitsType"/>
            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="namespaceRefType"/>
        </xsd:simpleType>
    </xsd:union>
</xsd:simpleType><xsd:simpleType name="delimiterType" id="st.delimiterType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A single non-whitespace character to separate components in arrays.</h:div>
            <h:div class="description">
                <h:p>Some STMML elements (such as <h:a href="el.array">array</h:a>) have
        content representing concatenated values. The default separator is
        whitespace (which can be normalised) and this should be used whenever
        possible. However in some cases the values are empty, or contain whitespace or other
        problematic punctuation, and a delimiter is required.</h:p>
                <h:p>Note that the content string MUST start and end with the delimiter so
        there is no ambiguity as to what the components are. Only printable
        characters from the ASCII character set should be used, and character
        entities should be avoided.</h:p>
                <h:p>When delimiters are used to separate precise whitespace this should always
        consist of spaces and not the other allowed whitespace characters 
        (newline, tabs, etc.). If the latter are important it is probably best to redesign
        the application.</h:p>
                <h:p>At present there is a controlled pattern of characters selected so as not to collide with common usage in XML document</h:p></h:div>
            <h:div class="example" href="delimiterType1.xml">

                <h:em>The values in the array are</h:em>
  "A", "B12", "" (empty string) and "D and   E" 
 <h:em>note the spaces</h:em></h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <!--<xsd:pattern value="[\!\$\%\^\*\@\~\;\#\,\/\|]"/>-->
        <xsd:pattern value="[!%\^\*@~;#,|/]"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="dictionaryPrefixType" id="st.dictionaryPrefixType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A dictionaryPrefix</h:div>
            <h:div class="description">
         <h:p>used to identify a dictionary, units, convention or other metadata.
         </h:p>
                </h:div>
<!--            <h:div class="example" href="dictionaryPrefixType1.xml"></h:div>-->
            <h:div class="curation">2005-12-12: PMR. Added for use with dictionary</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:annotation>
            <xsd:documentation>
                <h:div class="description">
                    <h:p>The dictionary prefix must conform to XSD.</h:p>
                </h:div>
            </xsd:documentation>
        </xsd:annotation>
        <xsd:pattern value="[A-Za-z][A-Za-z0-9_\.\-]*"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="dimensionType" id="st.dimensionType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Allowed values for dimension Types in quantities.</h:div>
            <h:div class="description">
                <h:p>These are the 7 types prescribed by the SI system, together
         with the "dimensionless" type. We intend to be somewhat uncoventional
         and explore enhanced values of "dimensionless", such as "angle".
         This may be heretical, but we find the present system impossible to implement
         in many cases.</h:p>
                <h:p>Used for constructing entries in a dictionary of units</h:p></h:div>

            <h:div class="example" href="dimensionType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>

    <xsd:restriction base="xsd:string">
        <xsd:enumeration value="mass"/>
        <xsd:enumeration value="length"/>
        <xsd:enumeration value="time"/>
        <xsd:enumeration value="current"/>
        <xsd:enumeration value="amount"/>
        <xsd:enumeration value="luminosity"/>
        <xsd:enumeration value="temperature"/>
        <xsd:enumeration value="dimensionless"/>
        <xsd:enumeration value="angle">
            <xsd:annotation>
                <xsd:documentation>
                    <h:div class="summary">An angl.</h:div>
                    <h:div class="description">(formally dimensionless, but useful to have units).</h:div>
                </xsd:documentation>
            </xsd:annotation>
        </xsd:enumeration>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="eigenOrientationType" id="st.eigenOrientationType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Orientation of the eigenvector matrix.</h:div>
            <h:div class="description">
                <h:p>Specifies whether the rows or columns of the (square) matrix
                correspond to the eigenvectors. For example, in molecular orbitals
                the vectors are normally represented as columns, and each column
                would correspond to a different eigenvalue</h:p>
                </h:div>
            <h:div class="curation">2006-01-13: PMR. Created.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="columnVectors">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">The columns are the eigenvectors.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="rowVectors">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">The columns are the eigenvectors.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="namespaceRefType"/>
        </xsd:simpleType>
    </xsd:union>

</xsd:simpleType><xsd:simpleType name="elementTypeArrayType" id="st.elementTypeArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of elementTypes.</h:div>
            <h:div class="description">Instances of this type will be used in array-style representation of atoms.</h:div>
            <h:div class="example" href="elementTypeArrayType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="elementTypeType"/>
</xsd:simpleType><xsd:simpleType name="elementTypeType" id="st.elementTypeType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Allowed elementType values.</h:div>
            <h:div class="description">
                <h:p>The periodic table (up to
         element number 118. In addition the following strings are allowed:
         <h:ul>
            <h:li><h:tt>Du</h:tt>. ("dummy") This does not correspond to a "real" atom and can 
         support a point in space or within a chemical graph.</h:li>
                        <h:li>
                            <h:tt>R</h:tt>. ("R-group") This indicates that an atom or group of atoms could be attached at this point. </h:li>
                    </h:ul>
                </h:p></h:div>
            <h:div class="example" href="elementTypeType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="Ac"/>
                <xsd:enumeration value="Al"/>
                <xsd:enumeration value="Ag"/>
                <xsd:enumeration value="Am"/>
                <xsd:enumeration value="Ar"/>
                <xsd:enumeration value="As"/>
                <xsd:enumeration value="At"/>
                <xsd:enumeration value="Au"/>
                <xsd:enumeration value="B"/>
                <xsd:enumeration value="Ba"/>
                <xsd:enumeration value="Bh"/>
                <xsd:enumeration value="Bi"/>
                <xsd:enumeration value="Be"/>
                <xsd:enumeration value="Bk"/>
                <xsd:enumeration value="Br"/>
                <xsd:enumeration value="C"/>
                <xsd:enumeration value="Ca"/>
                <xsd:enumeration value="Cd"/>
                <xsd:enumeration value="Ce"/>
                <xsd:enumeration value="Cf"/>
                <xsd:enumeration value="Cl"/>
                <xsd:enumeration value="Cm"/>
                <xsd:enumeration value="Co"/>
                <xsd:enumeration value="Cr"/>
                <xsd:enumeration value="Cs"/>