cml1_0_1.xsd

化学图形处理软件

<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema">
  <xs:group name="scalar.content">
    <xs:sequence />
  </xs:group>

  <xs:group name="array.content">
    <xs:sequence />
  </xs:group>

  <xs:group name="matrix.content">
    <xs:sequence />
  </xs:group>

  <xs:group name="angle.content">
    <xs:sequence />
  </xs:group>

  <xs:group name="coordinate.content">
    <xs:sequence />
  </xs:group>

  <xs:group name="molecule.content">
    <xs:sequence>
      <xs:element ref="ANY" />
    </xs:sequence>
  </xs:group>

  <xs:group name="molecule.content">
    <xs:sequence>
      <xs:element ref="atomArray" />

      <xs:element ref="bondArray" />
    </xs:sequence>
  </xs:group>

  <xs:group name="atom.content">
    <xs:sequence>
      <xs:element ref="ANY" />
    </xs:sequence>
  </xs:group>

  <xs:group name="atomArray.content">
    <xs:sequence>
      <xs:element ref="ANY" />
    </xs:sequence>
  </xs:group>

  <xs:group name="atomArray.content">
    <xs:sequence>
      <xs:choice>
        <xs:element maxOccurs="unbounded" ref="atom" />

        <xs:choice minOccurs="0" maxOccurs="unbounded">
          <xs:element ref="stringArray" />

          <xs:element ref="floatArray" />

          <xs:element ref="integerArray" />
        </xs:choice>
      </xs:choice>
    </xs:sequence>
  </xs:group>

  <xs:group name="bond.content">
    <xs:sequence>
      <xs:element ref="ANY" />
    </xs:sequence>
  </xs:group>

  <xs:group name="bondArray.content">
    <xs:sequence>
      <xs:element ref="ANY" />
    </xs:sequence>
  </xs:group>

  <xs:group name="bondArray.content">
    <xs:sequence>
      <xs:choice>
        <xs:element maxOccurs="unbounded" ref="bond" />

        <xs:choice minOccurs="0" maxOccurs="unbounded">
          <xs:element ref="stringArray" />

          <xs:element ref="floatArray" />

          <xs:element ref="integerArray" />
        </xs:choice>
      </xs:choice>
    </xs:sequence>
  </xs:group>

  <xs:group name="crystal.content">
    <xs:sequence>
      <xs:element ref="ANY" />
    </xs:sequence>
  </xs:group>

  <xs:attributeGroup name="tit_id_conv">
    <xs:attribute name="title" type="xs:string" />

    <xs:attribute name="id" type="xs:string" />

    <xs:attribute name="convention" type="xs:string"
    default="CML" />
  </xs:attributeGroup>

  <xs:attributeGroup name="tit_id_conv_dict">
    <xs:attributeGroup ref="tit_id_conv" />

    <xs:attribute name="dictRef" type="xs:string" />
  </xs:attributeGroup>

  <xs:attributeGroup name="simpleLink">
    <xs:attribute name="href" type="xs:string" use="required" />
  </xs:attributeGroup>

  <xs:attributeGroup name="count">
    <xs:attribute name="count" type="xs:string" default="1" />
  </xs:attributeGroup>

  <xs:attributeGroup name="rows">
    <xs:attribute name="rows" type="xs:string" use="required" />
  </xs:attributeGroup>

  <xs:attributeGroup name="columns">
    <xs:attribute name="columns" type="xs:string" use="required" />
  </xs:attributeGroup>

  <xs:attributeGroup name="delimiter">
    <xs:attribute name="delimiter" type="xs:string" />
  </xs:attributeGroup>

  <xs:attributeGroup name="units">
    <xs:attribute name="units" type="xs:string" />
  </xs:attributeGroup>

  <xs:attributeGroup name="min">
    <xs:attribute name="min" type="xs:string" />
  </xs:attributeGroup>

  <xs:attributeGroup name="max">
    <xs:attribute name="max" type="xs:string" />
  </xs:attributeGroup>

  <xs:attributeGroup name="angleUnits">
    <xs:attribute name="units" default="degrees">
      <xs:simpleType>
        <xs:restriction base="xs:string">
          <xs:enumeration value="degrees" />

          <xs:enumeration value="radians" />
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:attributeGroup>

  <xs:attributeGroup name="unitsRef">
    <xs:attribute name="unitsRef" type="xs:string" />
  </xs:attributeGroup>

  <xs:attributeGroup name="atomRefs">
    <xs:attribute name="atomRefs" type="xs:string" />
  </xs:attributeGroup>

  <xs:attributeGroup name="stringBuiltin">
    <xs:attribute name="builtin">
      <xs:simpleType>
        <xs:restriction base="xs:string">
          <xs:enumeration value="id" />

          <xs:enumeration value="elementType" />

          <xs:enumeration value="atomId" />

          <xs:enumeration value="residueType" />

          <xs:enumeration value="residueId" />

          <xs:enumeration value="atomRef" />

          <xs:enumeration value="atomRefs" />

          <xs:enumeration value="order" />

          <xs:enumeration value="stereo" />

          <xs:enumeration value="spacegroup" />
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:attributeGroup>

  <xs:attributeGroup name="floatBuiltin">
    <xs:attribute name="builtin">
      <xs:simpleType>
        <xs:restriction base="xs:string">
          <xs:enumeration value="x2" />

          <xs:enumeration value="y2" />

          <xs:enumeration value="x3" />

          <xs:enumeration value="y3" />

          <xs:enumeration value="z3" />

          <xs:enumeration value="xFract" />

          <xs:enumeration value="yFract" />

          <xs:enumeration value="zFract" />

          <xs:enumeration value="occupancy" />

          <xs:enumeration value="isotope" />

          <xs:enumeration value="formalCharge" />

          <xs:enumeration value="hydrogenCount" />

          <xs:enumeration value="nonHydrogenCount" />

          <xs:enumeration value="atomParity" />

          <xs:enumeration value="length" />

          <xs:enumeration value="acell" />

          <xs:enumeration value="bcell" />

          <xs:enumeration value="ccell" />

          <xs:enumeration value="alpha" />

          <xs:enumeration value="beta" />

          <xs:enumeration value="gamma" />

          <xs:enumeration value="z" />
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:attributeGroup>

  <xs:attributeGroup name="integerBuiltin">
    <xs:attribute name="builtin">
      <xs:simpleType>
        <xs:restriction base="xs:string">
          <xs:enumeration value="isotope" />

          <xs:enumeration value="formalCharge" />

          <xs:enumeration value="hydrogenCount" />

          <xs:enumeration value="nonHydrogenCount" />

          <xs:enumeration value="atomParity" />

          <xs:enumeration value="z" />
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:attributeGroup>

  <xs:attributeGroup name="coordinate2Builtin">
    <xs:attribute name="builtin">
      <xs:simpleType>
        <xs:restriction base="xs:string">
          <xs:enumeration value="xy2" />
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:attributeGroup>

  <xs:attributeGroup name="coordinate3Builtin">
    <xs:attribute name="builtin">
      <xs:simpleType>
        <xs:restriction base="xs:string">
          <xs:enumeration value="xyz3" />

          <xs:enumeration value="xyzFract" />
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:attributeGroup>

  <xs:element name="string">
    <xs:complexType mixed="true">
      <xs:group ref="scalar.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="stringBuiltin" />

      <xs:attributeGroup ref="atomRefs" />
    </xs:complexType>
  </xs:element>

  <xs:element name="link">
    <xs:complexType mixed="true">
      <xs:group ref="scalar.content" />

      <xs:attributeGroup ref="tit_id_conv" />

      <xs:attributeGroup ref="simpleLink" />
    </xs:complexType>
  </xs:element>

  <xs:element name="float">
    <xs:complexType mixed="true">
      <xs:group ref="scalar.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="floatBuiltin" />

      <xs:attributeGroup ref="units" />

      <xs:attributeGroup ref="atomRefs" />
    </xs:complexType>
  </xs:element>

  <xs:element name="integer">
    <xs:complexType mixed="true">
      <xs:group ref="scalar.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="integerBuiltin" />

      <xs:attributeGroup ref="units" />

      <xs:attributeGroup ref="atomRefs" />
    </xs:complexType>
  </xs:element>

  <xs:element name="stringArray">
    <xs:complexType mixed="true">
      <xs:group ref="array.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="stringBuiltin" />

      <xs:attribute name="size" type="xs:string" />
    </xs:complexType>
  </xs:element>

  <xs:element name="floatArray">
    <xs:complexType mixed="true">
      <xs:group ref="array.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="floatBuiltin" />

      <xs:attribute name="size" type="xs:string" />

      <xs:attributeGroup ref="delimiter" />

      <xs:attributeGroup ref="units" />
    </xs:complexType>
  </xs:element>

  <xs:element name="integerArray">
    <xs:complexType mixed="true">
      <xs:group ref="array.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="integerBuiltin" />

      <xs:attribute name="size" type="xs:string" />

      <xs:attributeGroup ref="delimiter" />

      <xs:attributeGroup ref="units" />
    </xs:complexType>
  </xs:element>

  <xs:element name="floatMatrix">
    <xs:complexType mixed="true">
      <xs:group ref="matrix.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="units" />

      <xs:attributeGroup ref="delimiter" />
    </xs:complexType>
  </xs:element>

  <xs:element name="coordinate2">
    <xs:complexType mixed="true">
      <xs:group ref="coordinate.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="coordinate2Builtin" />
    </xs:complexType>
  </xs:element>

  <xs:element name="coordinate3">
    <xs:complexType mixed="true">
      <xs:group ref="coordinate.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="coordinate3Builtin" />
    </xs:complexType>
  </xs:element>

  <xs:element name="angle">
    <xs:complexType mixed="true">
      <xs:group ref="angle.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="atomRefs" />
    </xs:complexType>
  </xs:element>

  <xs:element name="torsion">
    <xs:complexType mixed="true">
      <xs:group ref="angle.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="atomRefs" />
    </xs:complexType>
  </xs:element>

  <xs:element name="list">
    <xs:complexType>
      <xs:sequence>
        <xs:element ref="ANY" />
      </xs:sequence>

      <xs:attributeGroup ref="tit_id_conv_dict" />
    </xs:complexType>
  </xs:element>

  <xs:element name="molecule">
    <xs:complexType>
      <xs:group ref="molecule.content" />

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="count" />
    </xs:complexType>
  </xs:element>

  <xs:element name="formula">
    <xs:complexType>
      <xs:sequence>
        <xs:element ref="ANY" />
      </xs:sequence>

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="count" />
    </xs:complexType>
  </xs:element>

  <xs:element name="atom">
    <xs:complexType>
      <xs:choice minOccurs="0" maxOccurs="unbounded">
        <xs:element ref="string" />

        <xs:element ref="float" />

        <xs:element ref="integer" />
      </xs:choice>

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="count" />
    </xs:complexType>
  </xs:element>

  <xs:element name="atomArray">
    <xs:complexType>
      <xs:group ref="atomArray.content" />

      <xs:attributeGroup ref="tit_id_conv" />
    </xs:complexType>
  </xs:element>

  <xs:element name="bond">
    <xs:complexType>
      <xs:choice minOccurs="0" maxOccurs="unbounded">
        <xs:element ref="string" />

        <xs:element ref="float" />

        <xs:element ref="integer" />
      </xs:choice>

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="atomRefs" />
    </xs:complexType>
  </xs:element>

  <xs:element name="bondArray">
    <xs:complexType>
      <xs:group ref="bondArray.content" />

      <xs:attributeGroup ref="tit_id_conv" />
    </xs:complexType>
  </xs:element>

  <xs:element name="electron">
    <xs:complexType>
      <xs:sequence>
        <xs:element ref="ANY" />
      </xs:sequence>

      <xs:attributeGroup ref="tit_id_conv_dict" />

      <xs:attributeGroup ref="count" />
    </xs:complexType>
  </xs:element>

  <xs:element name="reaction">
    <xs:complexType>
      <xs:sequence>
        <xs:element ref="ANY" />
      </xs:sequence>

      <xs:attributeGroup ref="tit_id_conv_dict" />
    </xs:complexType>
  </xs:element>

  <xs:element name="crystal">
    <xs:complexType>
      <xs:choice minOccurs="0" maxOccurs="unbounded">
        <xs:element ref="string" />

        <xs:element ref="float" />

        <xs:element ref="integer" />
      </xs:choice>

      <xs:attributeGroup ref="tit_id_conv_dict" />
    </xs:complexType>
  </xs:element>

  <xs:element name="sequence">
    <xs:complexType>
      <xs:sequence>
        <xs:element ref="ANY" />
      </xs:sequence>

      <xs:attributeGroup ref="tit_id_conv_dict" />
    </xs:complexType>
  </xs:element>

  <xs:element name="feature">
    <xs:complexType>
      <xs:sequence>
        <xs:element ref="ANY" />
      </xs:sequence>

      <xs:attributeGroup ref="tit_id_conv_dict" />
    </xs:complexType>
  </xs:element>
</xs:schema>