cml23.xsd

化学图形处理软件

        <xsd:annotation>
            <xsd:documentation>
            <h:div class="summary">Domain of an FT spectrum.</h:div>
            <h:div class="description">Indicates whether a spectrum is raw FID or has been transforme.</h:div>
            </xsd:documentation>
        </xsd:annotation>
            <xsd:union>
                <xsd:simpleType>
                    <xsd:restriction base="xsd:string">
                        <xsd:enumeration value="raw">
                            <xsd:annotation>
                                <xsd:documentation>
                                    <h:div class="summary">Data are raw, so will normally require transforming.</h:div>
                                </xsd:documentation>
                            </xsd:annotation>
                        </xsd:enumeration>
                        <xsd:enumeration value="transformed">
                            <xsd:annotation>
                                <xsd:documentation>
                                    <h:div class="summary">Data have been transformed. This value indicates that an FT experiment and transformation have been performe.</h:div>
                                </xsd:documentation>
                            </xsd:annotation>
                        </xsd:enumeration>
                        <xsd:enumeration value="none">
                            <xsd:annotation>
                                <xsd:documentation>
                                    <h:div class="summary">This was not known to be an FT experiment. (It may have been, but the author or abstracter omitted to mention it).</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="hydrogenCountArrayType" id="st.hydrogenCountArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Array of hydrogenCounts.</h:div>
            <h:div class="description">The total number of hydrogen atoms bonded to an atom or contained in a molecule, whether explicitly included as atoms or not. It is an error to have hydrogen count less than the explicit hydrogen count. There is no default value and no assumptions about hydrogen Count can be made if it is not given. If hydrogenCount is given on every atom, then the values can be summed to give the total hydrogenCount for the (sub)molecule. Because of this hydrogenCount should not be used where hydrogen atoms bridge 2 or more atoms.</h:div>
            <h:div class="example" href="atom1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="hydrogenCountType"/>
</xsd:simpleType><xsd:simpleType name="hydrogenCountType" id="st.hydrogenCountType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The total number of hydrogen atoms bonded to an object.</h:div>
            <h:div class="description">The total number of hydrogen atoms bonded to an atom or contained in a molecule, whether explicitly included as atoms or not. It is an error to have hydrogen count less than the explicit hydrogen count. There is no default value and no assumptions about hydrogen Count can be made if it is not given. If hydrogenCount is given on every atom, then the values can be summed to give the total hydrogenCount for the (sub)molecule. Because of this hydrogenCount should not be used where hydrogen atoms bridge 2 or more atoms.</h:div>
            <h:div class="example" href="atom1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:nonNegativeInteger"/>
</xsd:simpleType><xsd:simpleType name="idArrayType" id="st.idArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of ids or idRefs.</h:div>
            <h:div class="description">See idType.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="idType"/>
</xsd:simpleType><xsd:simpleType name="idType" id="st.idType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A unique ID for an element.</h:div>
            <h:div class="description">
                <h:p>This is not formally of type ID (an XML NAME which must start with a letter and contain only letters, digits and <h:tt>.-_:</h:tt>). It is recommended that IDs start with a letter, and contain no punctuation or whitespace. The function in XSLT will generate semantically void unique IDs.</h:p>
                <h:p>It is difficult to ensure uniqueness when documents are merged. We suggest
          namespacing IDs, perhaps using the containing elements as the base.
          Thus <h:tt>mol3:a1</h:tt> could be a useful unique ID. 
          However this is still experimental.</h:p></h:div>
        </xsd:documentation>
    </xsd:annotation>
<!--    <xsd:restriction base="xsd:QName"/>-->
    <xsd:restriction base="xsd:string">
        <xsd:pattern value="[A-Za-z][A-Za-z0-9\.\-_]*"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType id="st.inheritType" name="inheritType">

    <xsd:annotation>
      <xsd:documentation>
        <h:div class="summary">Inheritance mechanism.</h:div>
        <h:div class="description"><h:p>A reference to an existing element can be used to supplement values such as coordinates.  The <h:tt>inheritance</h:tt> attribute determines whether the values are supplemented, overwritten or deleted. In the example:</h:p>
<h:pre>
&lt;molecule id="m1" view="initial"&gt;
  &lt;atomArray&gt;
    &lt;atom id="a1" x3="0.1"/&gt;
  &lt;/atomArray&gt;
&lt;/molecule&gt;
&lt;!-- this adds more information --&gt;
&lt;molecule ref="m1" view="initial" inherit="supplement"&gt;
  &lt;atomArray&gt;
    &lt;atom id="a1" hydrogenCount="1"/&gt;
  &lt;/atomArray&gt;
&lt;/molecule&gt;
&lt;!-- this will overwrite the previous values --&gt;
&lt;molecule ref="m1" inherit="overwrite" view="final" id="m2"&gt;
  &lt;atomArray&gt;
    &lt;atom id="a1" x3="0.1"/&gt;
  &lt;/atomArray&gt;
&lt;/molecule&gt;
&lt;!-- this will delete the previous values --&gt;
&lt;molecule ref="m1" inherit="delete" view="restart"&gt;
  &lt;atomArray&gt;
    &lt;atom id="a1" hydrogenCount=""/&gt;
  &lt;/atomArray&gt;
&lt;/molecule&gt;
</h:pre>
<h:p>
            The first <h:tt>molecule/@ref</h:tt> adds complementary information, the second
            changes the values. Software is allowed to generate two independent copies of the molecule and reference them by different IDs (<h:tt>m1</h:tt> and <h:tt>m2</h:tt>).
          </h:p>
          <h:p>This mechanism is necessary to manage the implied inheritance of partial information during minimisations and dynamics. It requires careful software implementation.
          </h:p></h:div>
      </xsd:documentation>
    </xsd:annotation>
      <xsd:restriction base="xsd:string">
        <xsd:enumeration value="merge">
          <xsd:annotation>
            <xsd:documentation>
              <h:div class="summary">Values from this element will be merged.</h:div>
              <h:div class="description">The merging is element-specific with the intention that information from the current element will not conflict with the existing information. It is an error if there is a conflict.</h:div>
            </xsd:documentation>
          </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="replace">
          <xsd:annotation>
            <xsd:documentation>
              <h:div class="summary">Values from this element will replace existing information.</h:div>
              <h:div class="description">The merging is element-specific with the intention that information from the current element will replace the existing information.</h:div>
            </xsd:documentation>
          </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="delete">
          <xsd:annotation>
            <xsd:documentation>
              <h:div class="summary">Components of this element will de deleted if they exist.</h:div>
            </xsd:documentation>
          </xsd:annotation>
        </xsd:enumeration>
      </xsd:restriction>
    </xsd:simpleType><xsd:simpleType name="integerArrayType" id="st.integerArrayType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An array of integers.</h:div>
            <h:div class="description">An array of integers; for re-use by other schemas. Not machine-validatable.</h:div>
            <h:div class="example" href="integerArrayType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:list itemType="xsd:integer"/>
</xsd:simpleType><xsd:simpleType name="isotopeType" id="st.isotopeType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The numeric representation of an isotope.</h:div>
            <h:div class="description">
                <h:p>In core CML this represents a single number; either the 
         combined proton/neutron count or a more accurate estimate of the 
         nuclear mass. This is admittedly fuzzy, and requires a more complex
         object (which can manage conventions, lists of isotopic masses, etc.)
         See <h:a href="el.isotope">isotope</h:a>.</h:p>
                <h:p>The default is "natural abundance" - whatever that can be interpreted
         as.</h:p>
                <h:p>Delta values (i.e. deviations from the most abundant istopic mass)
         are never allowed.</h:p></h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:double">
        <xsd:minInclusive value="0.0"/>
        <xsd:maxInclusive value="99999999999.0"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="isotopicSpinType" id="st.isotopicSpinType">
    <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">
    <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="line3Type" id="st.line3Type">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An unbounded line in 3-space.</h:div>
            <h:div class="description">Defined by 6 real numbers, conventionally an arbitrary 
            point on the line and a vector3. There is no significance to the point 
            (i.e. it is not the "end of the line")  and there are an infinite number of 
            ways of representing the line. DANGER. Line3 now uses the point3 and vector3 attributes
            and the line3Type may be OBSOLETED.</h:div>
            <h:div class="example" href="line31.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="xsd:double"/>
        </xsd:simpleType>
        <xsd:length value="6"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType id="st.linkTypeType" name="linkTypeType">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The type of the link.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:enumeration value="extended">
            <xsd:annotation>
                <xsd:documentation>
                    <h:div class="summary">A container for locators.</h:div>
                </xsd:documentation>
            </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="locator">
            <xsd:annotation>
                <xsd:documentation>
                    <h:div class="summary">A link to an element.</h:div>
                </xsd:documentation>
            </xsd:annotation>
        </xsd:enumeration>
        <xsd:enumeration value="arc">
            <xsd:annotation>
                <xsd:documentation>
                    <h:div class="summary">A labelled link.</h:div>
                </xsd:documentation>
            </xsd:annotation>
        </xsd:enumeration>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType id="st.lmType" name="lmType">
        <xsd:annotation>
            <xsd:documentation>
                <h:div class="summary">symbolic represention of l amd m.</h:div>
                <h:div class="description">takes avlues of s, p, px, dxy, dx2y2, f, etc.</h:div>