cmlall.xsd

化学图形处理软件

<?xml version="1.0" encoding="UTF-8"?><xsd:schema xmlns:xsd="http://www.w3.org/2001/XMLSchema" targetNamespace="http://www.xml-cml.org/schema/cml2/core" elementFormDefault="qualified" xmlns="http://www.xml-cml.org/schema/cml2/core">
<xsd:simpleType name="atomIDType" id="st.atomIDType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An identifier for an atom.</h:div>
            <h:div class="description">
                <h:p>Of the form prefix:suffix where prefix and suffix
         are purely alphanumeric (with _ and -) and prefix
         is optional. This is similar to XML IDs (and we promote
         this as good practice for atomIDs. Other punctuation and 
         whitespace is forbidden, so IDs from (say) PDB files are
         not satisfactory.</h:p>
                <h:p>The prefix is intended to form a pseudo-namespace so that
         atom IDs in different molecules may have identical suffixes. 
         It is also useful if the prefix is the ID for the molecule
         (though this clearly has its limitation). Atom IDs should not
         be typed as XML IDs since they may not validate.</h:p></h:div>
            <h:div class="example" href="atomIDType1.xml"/>
        </xsd:documentation>
        <xsd:appinfo/>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:pattern value="[A-Za-z_][A-Za-z0-9_\-]*(:[A-Za-z0-9_\-]+)?"/>
    </xsd:restriction>
</xsd:simpleType>
<xsd:simpleType name="countType" id="st.countType" xmlns:h="http://www.w3.org/1999/xhtml">
    <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="example" href="countType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:nonNegativeInteger"/>
</xsd:simpleType><xsd:simpleType name="idType" id="st.idType" xmlns:h="http://www.w3.org/1999/xhtml">
    <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:simpleType><xsd:simpleType name="namespaceRefType" id="st.namespaceRefType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An XML QName with required prefix.</h:div>
            <h:div class="description">
         <h:p>A string referencing a dictionary, units, convention or other metadata.</h:p>
                <h:p>The purpose is to allow authors to extend the vocabulary through their own namespaces without altering the schema. The prefix is mandatory. This convention is only used within STMML and related languages; it is NOT a generic URI. </h:p></h:div>
            <h:div class="example" href="namespaceRefType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string">
        <xsd:annotation>
            <xsd:documentation>
                <h:div class="description">
                    <h:p>The namespace prefix must start with an alpha character and can only contain alphanumeric and '_'. The suffix can have characters from the XML ID specification (alphanumeric, '_', '.' and '-'</h:p></h:div>
            </xsd:documentation>
        </xsd:annotation>
        <xsd:pattern value="[A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="minType" id="st.minType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The minimum INCLUSIVE value of a quantity.</h:div>
            <h:div class="description">
                <h:p>The minimum INCLUSIVE value of a sortable quantity such as
            numeric, date or string. It should be ignored for dataTypes such as URL. 
            The use of <h:tt>min</h:tt> and
          <h:tt>min</h:tt> attributes can be used to give a range for the quantity.
         The statistical basis of this range is not defined. The value of <h:tt>min</h:tt> 
         is usually an observed 
         quantity (or calculated from observations). To restrict a value, the <h:tt>
         minExclusive</h:tt> type in a dictionary should be used.</h:p>
                <h:p>The type of the minimum is the same as the quantity to which it refers - numeric,
         date and string are currently allowed</h:p></h:div>
            <h:div class="example" href="maxType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string"/>
</xsd:simpleType><xsd:simpleType name="maxType" id="st.maxType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">The maximum INCLUSIVE value of a quantity.</h:div>
            <h:div class="description">
                <h:p>The maximum INCLUSIVE value of a sortable quantity such as
          numeric, date or string. It should be ignored for dataTypes such as URL. 
          The use of <h:tt>min</h:tt> and
        <h:tt>max</h:tt> attributes can be used to give a range for the quantity.
       The statistical basis of this range is not defined. The value of <h:tt>max</h:tt> 
       is usually an observed 
       quantity (or calculated from observations). To restrict a value, the <h:tt>
       maxExclusive</h:tt> type in a dictionary should be used.</h:p>
                <h:p>The type of the maximum is the same as the quantity to which it refers - numeric,
       date and string are currently allowed</h:p></h:div>
            <h:div class="example" href="maxType1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:string"/>
</xsd:simpleType><xsd:simpleType name="unitsType" id="st.unitsType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">Scientific units.</h:div>
            <h:div class="description">These will be linked to dictionaries of units with conversion information, using namespaced references (e.g. <h:tt>si:m</h:tt>). Distinguish carefully from _unitType_ which is an element describing a type of a unit in a _unitList_.</h:div>
            <h:div class="example" href="unit2.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="namespaceRefType"/>
</xsd:simpleType><xsd:simpleType name="positiveNumberType" id="st.positiveNumberType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A positive number.</h:div>
            <h:div class="description">Note that we also provide nonNegativeNumber with inclusive zero. The maximum number is (quite large) since 'unbounded' is more difficult to implement.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:double">
        <xsd:minExclusive value="0.0"/>
        <xsd:maxInclusive value="1.0E+99"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="refType" id="st.refType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A reference to an existing object.</h:div>
            <h:div class="description">A reference to an existing element in the document. The target of the ref attribute must exist. The test for validity will normally occur in the element's _appinfo_. Any DOM Node created from this element will normally be a reference to another Node, so that if the target node is modified a the dereferenced content is modified. At present there are no deep copy semantics hardcoded into the schema.</h:div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:QName"/>
</xsd:simpleType><xsd:simpleType name="atomRefs3Type" id="st.atomRefs3Type" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">A reference to three distinct existing atoms in order.</h:div>
            <h:div class="example" href="atomRefs31.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction>
        <xsd:simpleType>
            <xsd:list itemType="atomIDType"/>
        </xsd:simpleType>
        <xsd:length value="3"/>
    </xsd:restriction>
</xsd:simpleType><xsd:simpleType name="angleUnitsType" id="st.angleUnitsType" xmlns:h="http://www.w3.org/1999/xhtml">  
   <xsd:annotation>
     <xsd:documentation>
       <h:div class="summary">An enumeration of allowed angle units.</h:div>
      <h:div class="description">May be obsolete.</h:div>
      
     </xsd:documentation>
   </xsd:annotation>
   <xsd:restriction base="xsd:string">
     <xsd:enumeration value="degrees"/>
     <xsd:enumeration value="radians"/>
   </xsd:restriction>
 </xsd:simpleType><xsd:simpleType name="errorValueType" id="st.errorValueType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary">An estimate of the error in the value of a quantity.</h:div>
            <h:div class="description">An observed or calculated estimate of the error in the value of a numeric quantity. It should be ignored for dataTypes such as URL, date or string. The statistical basis of the errorValueType is not defined - it could be a range, an estimated standard deviation, an observed standard error, etc. This information can be added through _errorBasisType_.</h:div>
            <h:div class="example" href="scalar1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:restriction base="xsd:float"/>
</xsd:simpleType><xsd:simpleType name="errorBasisType" id="st.errorBasisType" xmlns:h="http://www.w3.org/1999/xhtml">
    <xsd:annotation>
        <xsd:documentation>
           <h:div class="summary">The basis of an error value.</h:div>
            <h:div class="description">Errors in values can be of several types and this simpleType
         provides a small controlled vocabulary.</h:div>

            <h:div class="example" href="scalar1.xml"/>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:union>
        <xsd:simpleType>
            <xsd:restriction base="xsd:string">
                <xsd:enumeration value="observedRange"/>
                <xsd:enumeration value="observedStandardDeviation"/>
                <xsd:enumeration value="observedStandardError"/>
                <xsd:enumeration value="estimatedStandardDeviation"/>
                <xsd:enumeration value="estimatedStandardError"/>
            </xsd:restriction>
        </xsd:simpleType>
        <xsd:simpleType>
            <xsd:restriction base="namespaceRefType"/>
        </xsd:simpleType>
    </xsd:union>
</xsd:simpleType><xsd:simpleType name="dataTypeType" id="st.dataTypeType" xmlns:h="http://www.w3.org/1999/xhtml">
    <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"/>