<!--

       Copyright 2011 Peter Murray-Rust et. al.

       Licensed under the Apache License, Version 2.0 (the "License");
       you may not use this file except in compliance with the License.
       You may obtain a copy of the License at

           http://www.apache.org/licenses/LICENSE-2.0

       Unless required by applicable law or agreed to in writing, software
       distributed under the License is distributed on an "AS IS" BASIS,
       WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
       See the License for the specific language governing permissions and
       limitations under the License.

-->

<dictionary 
  namespace="http://www.xml-cml.org/dict/cml"
  dictionaryPrefix="cmlDict"
  title="CML dictionary"
  xmlns="http://www.xml-cml.org/schema"
  xmlns:cmlDict="http://www.xml-cml.org/dict/cml"
  xmlns:xsd="http://www.w3.org/2001/XMLSchema">

   <entry id="fullvol" term="Full cell volume">
     <annotation>
       <appinfo>
	     <xsd:complexType name="scalar">
	        <xsd:simpleContent>
	          <xsd:extension base="xsd:double">
	            <xsd:attributeGroup ref="title"/>
	            <xsd:attributeGroup ref="id"/>
	            <xsd:attributeGroup ref="convention"/>
	            <xsd:attribute name="dictRef" fixed="cmlDict:fullvol"/>
	            <xsd:attribute name="dataType" fixed="xsd:double"/>
	            <xsd:attributeGroup ref="units"/>
			    <xsd:attributeGroup ref="multiplierToSI"/>
			    <xsd:attribute ref="unitType" fixed="unit:volume"/>
	          </xsd:extension>
	        </xsd:simpleContent>
	      </xsd:complexType>
        </appinfo>
      </annotation>
    <definition>The full cell volume.</definition>
    <description>Contrast primitive cell volume which may not reflect the full symmetry.</description>
  </entry>

<!-- ============ CML elements and attributes ============== -->
  <entry id="angle" term="Angle">
    <annotation>
      <appinfo>
        <angle ref="cmlxsd:angle"/>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">ang</alternative>
    <definition>
    An angle defined by three atoms 
    </definition>
    <description>
    The atoms are described by atomRefs.
    </description>
  </entry>

   <entry id="atomId" term="Atom identifier">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">atid</alternative>
    <definition>
    An identfier for an atom
    </definition>
    <description>
    Should be unique within a molecule
    </description>
  </entry>

   <entry id="a" term="a cell parameter">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">a</alternative>
    <definition>
    The a cell parameter
    </definition>
    <description>
    </description>
  </entry>

   <entry id="b" term="b cell parameter">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">b</alternative>
    <definition>
    The b cell parameter
    </definition>
    <description>
    </description>
  </entry>

   <entry id="c" term="c cell parameter">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">c</alternative>
    <definition>
    The c cell parameter
    </definition>
    <description>
    </description>
  </entry>

   <entry id="alpha" term="alpha cell parameter">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">alpha</alternative>
    <definition>
    The alpha cell angle
    </definition>
    <description>
    </description>
  </entry>

   <entry id="beta" term="beta cell parameter">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">beta</alternative>
    <definition>
    The beta cell angle
    </definition>
    <description>
    </description>
  </entry>

   <entry id="gamma" term="gamma cell parameter">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">gamma</alternative>
    <definition>
    The gamma cell angle
    </definition>
    <description>
    </description>
  </entry>

  <entry id="elem" term="Element">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <definition>
    </definition>
    <description>
    </description>
  </entry>

   <entry id="ichi" term="IChI">
    <annotation>
      <appinfo>
        <scalar/>
      </appinfo>
    </annotation>
    <definition>
    The IUPAC IChI identifier
    </definition>
    <description>
    The IChI is calculated from the connection table
    </description>
  </entry>

   <entry id="ichicharge" term="IChI charge">
    <annotation>
      <appinfo>
        <scalar/>
      </appinfo>
    </annotation>
    <definition>
    The IUPAC IChI charge
    </definition>
    <description>
    The IChI charge on the molecule is calculated from the connection table
    </description>
  </entry>

  <entry id="length" term="Length">
    <annotation>
      <appinfo>
        <length ref="cmlxsd:length"/>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">len</alternative>
    <definition>
    A length defined by two atoms 
    </definition>
    <description>
    See Schema: The atoms are described by atomRefs.
    </description>
  </entry>

   <entry id="spacegroup" term="Spacegroup">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <definition>
    Spacegroup
    </definition>
    <description>
    This should normally be held in the cml:crystal element
    </description>
  </entry>

  <entry id="torsion" term="Torsion">
    <annotation>
      <appinfo>
        <torsion/>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">tor</alternative>
    <definition>
    A torsion defined by four atoms 
    </definition>
    <description>
    Also known as "dihedral". See Schema: The atoms are described by atomRefs.
    </description>
  </entry>

<!-- ==================================================== -->

  <!-- commonly used concepts and terms -->
   <entry id="cryst.fullvol" term="Full cell volume">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">cellvol</alternative>
    <definition>
    The full cell volume
    </definition>
    <description>
    </description>
  </entry>

   <entry id="cryst.primvol" term="Primitive cell volume">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <definition>
    </definition>
    <description>
    </description>
  </entry>

  <entry id="cryst.family" term="Crystal family">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">family</alternative>
    <definition>
    The symmetry of the crystal system
    </definition>
    <description>
    </description>
  </entry>

  <entry id="cryst.groth" term="Crystal class (Groth)">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">class</alternative>
    <definition>
Crystal class  (Groth - 1921) 
    </definition>
    <description>
    </description>
  </entry>

  <entry id="spgp.cent" term="Centrosymmetricity">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">centro</alternative>
    <definition>
    The centrosymmetric nature of the crystal
    </definition>
    <description>
    </description>
  </entry>

  <entry id="spgp.symb" term="Spacegroup symbol">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">SG</alternative>
    <definition>
    The spacegroup
    </definition>
    <description>
    </description>
  </entry>

  <entry id="spgp.patt" term="Patterson group symbol">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">PG</alternative>
    <definition>
    The Patterson group symbol
    </definition>
   <description>
    </description>
  </entry>

  <entry id="date" term="Date">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">date</alternative>
    <definition>
    A generic date
    </definition>
    <description>
    (role determined by context)
    </description>
  </entry>

   <entry id="fullvol" term="Cell volume (full)">
    <annotation>
      <appinfo>
        <scalar/>
      </appinfo>
    </annotation>
    <definition>
    Volume of the full crystal cell
    </definition>
    <description>
    </description>
  </entry>

   <entry id="hreact" term="Heat of reaction">
    <annotation>
      <appinfo>
        <scalar/>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">deltaHR</alternative>
    <definition>
Heat of reaction (state not specified)
    </definition>
    <description>
    </description>
  </entry>

     <entry id="piezostress" term="">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <definition>
    </definition>
    <description>
    </description>
  </entry>

  <entry id="ph" term="pH">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <definition>
    negative logarithm (base 10) of hydrogen ion molarity
    </definition>
    <description>
    </description>
  </entry>

   <entry id="primcell" term="Primitive cell">
    <annotation>
      <appinfo>
        <crystal/>
      </appinfo>
    </annotation>
    <definition>
    The primitive crystallographic cell
    </definition>
    <description>
    </description>
  </entry>

   <entry id="primvol" term="Cell volume (primitive)">
    <annotation>
      <appinfo>
        <scalar/>
      </appinfo>
    </annotation>
    <definition>
    Volume of the primitive crystal cell
    </definition>
    <description>
    </description>
  </entry>

  <entry id="molwt" term="Molecular Weight">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <definition>
    Molecular weight
    </definition>
    <description>
    Determined by summing average atomic masses
    </description>
  </entry>

  <entry id="press" term="Pressure">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">P</alternative>
    <definition>Pressure</definition>
    <description>Role of the pressure is determined by context</description>
  </entry>

  <entry id="references" term="References">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">refs</alternative>
    <definition>Bibliographic references</definition>
    <description></description>
  </entry>

  <entry id="temp" term="Temperature">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">T</alternative>
    <definition>Temperature</definition>
    <description>
    Role of the temperature is determined by context
    </description>
  </entry>

  <entry id="ref" term="Bibliographic reference">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">ref</alternative>
    <definition>
    </definition>
    <description>
    </description>
  </entry>


   <entry id="pointgroup" term="Molecular Pointgroup">
    <annotation>
      <appinfo>
        <scalar>
        </scalar>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">PG</alternative>
    <definition>The pointgroup of a molecule</definition>
    <description>
The Schoenflies convention is normally used, but Hermann Mauguin is also allowed. 
    </description>
  </entry>

  <entry id="version" term="version">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">ver</alternative>
    <definition>
    Version of a program or specification
    </definition>
    <description>
    </description>
  </entry>

  <entry id="vol" term="volume">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">vol</alternative>
    <definition>The volume of an object or substance</definition>
    <description>
    </description>
  </entry>

  <entry id="wave" term="wavelength">
    <annotation>
      <appinfo>
      </appinfo>
    </annotation>
    <alternative type="abbreviation">lambda</alternative>
    <definition>Wavelength
    </definition>
    <description>Usage determined by context</description>
  </entry>

  <entry id="tg" term="Glass Transition Temperature">
    <annotation>
      <appinfo>
        <scalar unitType="unitType:temperature"/>
      </appinfo>
    </annotation>
    <definition>Temperature at which a substance undergoes a transition from glass to ???</definition>
    <description>Usage determined by context</description>
  </entry>

  <entry id="tgpoly" term="Glass Transition Temperature">
    <annotation>
      <appinfo>
        <scalar unitType="unitType:temperature"/>
      </appinfo>
    </annotation>
    <definition>Temperature at which a plolymer undergoes a transition from glass to ???</definition>
    <description>Usage determined by context</description>
  </entry>


</dictionary>

