cmlall.xsd

化学图形处理软件

            <h:div class="description">See order.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="orderType"/>
</xsd:simpleType><xsd:simpleType name="dimensionType" id="st.dimensionType" xmlns:h="http://www.w3.org/1999/xhtml">
    <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="bondRefType" id="st.bondRefType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A reference to an existing bond.</h:div>
            <h:div class="general">A reference to a bond may be made by atoms (e.g. for multicentre or pi-bonds), electrons (for annotating reactions or describing electronic properties) or possibly other bonds (no examples yet). The semantics are relatively flexible.</h:div>
            <h:div class="example" href="bond1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:pattern value="[A-Za-z0-9_\-]+(:[A-Za-z0-9_\-]+)?"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="formulaType" id="st.formulaType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A concise representation for a molecular formula.</h:div>
            <h:div class="description">This MUST adhere to a whitespaced syntax so that it is trivially machine-parsable. Each element is followed by its count, and the string is optionally ended by a formal charge. NO brackets or other nesting is allowed.</h:div>
            <h:div class="example" href="formulaType1.xml"/>
        </xsd:documentation>
        <xsd:appinfo/>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:pattern value="\s*([A-Z][a-z]?\s+[1-9][0-9]*)(\s+[A-Z][a-z]?\s+[1-9][0-9]*)*(\s+[-|+]?[0-9]+)?\s*"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="isotopicSpinType" id="st.isotopicSpinType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A fractional representation of the spin of the nucleus.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:pattern value="\d{1,}(/\d)?"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="latticeType" id="st.latticeType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Allowed lattice types.</h:div>
            <h:div class="description"/>
            <h:div class="example" href="lattice3.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="primitive"/>
                <xsd:enumeration value="full"/>
                <xsd:enumeration value="aCentred">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="summary">lattice with A centering.</h:div>
                            <h:div class="description">A lattice which uses the translation operator {0, 0.5, 0.5}.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="namespaceRefType">
                <xsd:annotation>
                    <xsd:documentation>
                        <h:div class="summary">User-defined lattice-type.</h:div>
                        <h:div class="description">This definition must be by reference to a namespaced dictionary entry.</h:div>
                    </xsd:documentation>
                </xsd:annotation>
            </xsd:restriction>
        </xsd:simpleType>
    </xsd:union>
</xsd:simpleType><xsd:simpleType name="spaceType" id="st.spaceType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Signifies real or reciprocal space.</h:div>
            <h:div class="description">Likely to be used on types such as lattice, plane, point.</h:div>
            <h:div class="example" href="space1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="real"/>
                <xsd:enumeration value="k-space">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">A synonym for reciprocal.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="Fourier">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">A synonym for reciprocal.</h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="reciprocal">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description"/>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="namespaceRefType">
                <xsd:annotation>
                    <xsd:documentation>
                        <h:div class="summary">User-defined space-type.</h:div>
                        <h:div class="description">No obvious possibilities, but who know.</h:div>
                    </xsd:documentation>
                </xsd:annotation>
            </xsd:restriction>
        </xsd:simpleType>
    </xsd:union>
</xsd:simpleType><xsd:simpleType name="matrixType" id="st.matrixType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Allowed matrix types.</h:div>
            <h:div class="description">
                <h:p>Many are square matrices. By default all elements must be included. For symmetric, antisymmetric and diagonal matrices some compression is possible by not reporting the identical or forced zero elements. These have their own subtypes, usually with UT or LT appended. Use these with caution as there is chance of confusion and you cannot rely on standard software to read these.</h:p>
                <h:p>The matrix type fixes the order and semantics of the elements in the XML element but does not mandate any local syntax. Thus an application may insert newline characters after each row or use a &lt;row&gt; element.</h:p></h:div>
            <h:div class="example" href="matrix1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="rectangular">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">Rectangular with no semantic constraints and ordered rowwise (i.e. the column index runs fastest).
            <h:pre>
1 2 3 4
0 3 5 6
      </h:pre></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="square">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">Square with no semantic constraints.
            <h:pre>
1   2 78
3   4 -1
-34 2  7
      </h:pre></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="squareSymmetric">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">Square symmetric with all elements explicit.
            <h:pre>
1 2 3
2 7 1
3 1 9
      </h:pre></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="squareSymmetricLT">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">Square symmetric with the diagonal and lower triangle explicit and the upper triangle omitted. Rows are of length 1, 2, 3...
            <h:pre>
1 
2 7 
3 1 9
      </h:pre>
is equivalent to      
            <h:pre>
1  2  3
2  7  1
3  1  9
      </h:pre></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="squareSymmetricUT">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">Square symmetric with the diagonal and upper triangle explicit. Rows are of length n, n-1, ... 2, 1
            <h:pre>
1  7  9
   2 -1
     34
      </h:pre>
is equivalent to      
            <h:pre>
1  7  9
7  2 -1
9 -1 34
      </h:pre></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="squareAntisymmetric">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">Square antisymmetric with all elements explicit. The diagonal is necessarily zero.
            <h:pre>
 0 -2  3
 2  0  1
-3 -1  0
      </h:pre></h:div>
                        </xsd:documentation>
                    </xsd:annotation>
                </xsd:enumeration>
                <xsd:enumeration value="squareAntisymmetricLT">
                    <xsd:annotation>
                        <xsd:documentation>
                            <h:div class="description">Square symmetric with the lower triangle explicit and diagonal and upper triangle omitted. Rows are of length 1, 2,... n-1.
            <h:pre>
-7
-9  1
      </h:pre>
is equivalent to