cell¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | CASTEP log |
| id | cell |
| pattern | \s*\-{10,}.*$\s*Unit\sCell.* |
| endPattern | \s*$\s*\-{10,} |
| endPattern2 | \s*LBFGS:\sFinal\sEnthalpy.* |
| endOffset | 0 |
| xml:base | setup/cell.xml |
Input
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
5.5064821 0.0000000 0.0000000 1.141052528 -0.000000000 -0.000000000
0.0000000 5.5064821 0.0000000 -0.000000000 1.141052528 -0.000000000
0.0000000 0.0000000 5.5064821 -0.000000000 -0.000000000 1.141052528
Lattice parameters(A) Cell Angles
a = 5.506482 alpha = 90.000000
b = 5.506482 beta = 90.000000
c = 5.506482 gamma = 90.000000
Current cell volume = 166.963943 A**3
density = 1.345680 AMU/A**3
= 2.234554 g/cm^3
-------------------------------
Output text
<comment class="example.output" id="cell">>
<module cmlx:templateRef="cell">
<module cmlx:templateRef="lattice">
<list dictRef="ca:axis" id="axis">
<array dataType="xsd:double" dictRef="cc:latticeA" size="3" units="nonsi:angstrom">5.5064821 0.0000000 0.0000000</array>
<array dataType="xsd:double" dictRef="cc:latticeB" size="3" units="nonsi:angstrom">0.0000000 5.5064821 0.0000000</array>
<array dataType="xsd:double" dictRef="cc:latticeC" size="3" units="nonsi:angstrom">0.0000000 0.0000000 5.5064821</array>
</list>
<list id="abc">
<scalar dataType="xsd:double" dictRef="cc:cell.a" units="nonsi:angstrom">5.506482</scalar>
<scalar dataType="xsd:double" dictRef="cc:cell.b" units="nonsi:angstrom">5.506482</scalar>
<scalar dataType="xsd:double" dictRef="cc:cell.c" units="nonsi:angstrom">5.506482</scalar>
</list>
<list id="alphabeta">
<scalar dataType="xsd:double" dictRef="cc:cell.alpha">90.000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:cell.beta">90.000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:cell.gamma">90.000000</scalar>
</list>
</module>
</module>
</comment>
Template definition
<templateList> <template id="lattice" pattern="\s*Unit\sCell.*" endPattern="\s*$\s*\-{10,}.*" endPattern2="~"> <record repeat="3" /> <record>{3F,cc:latticeA}.*</record> <record>{3F,cc:latticeB}.*</record> <record>{3F,cc:latticeC}.*</record> <record repeat="1" /> <record>\s*a\s*={F,cc:cell.a}alpha\s*={F,cc:cell.alpha}</record> <record>\s*b\s*={F,cc:cell.b}beta\s*={F,cc:cell.beta}</record> <record>\s*c\s*={F,cc:cell.c}gamma\s*={F,cc:cell.gamma}</record> <transform process="addChild" xpath="." elementName="cml:list" id="axis" /> <transform process="addChild" xpath="." elementName="cml:list" id="abc" /> <transform process="addChild" xpath="." elementName="cml:list" id="alphabeta" /> <transform process="addAttribute" xpath=".//cml:list[@id='axis']" name="dictRef" value="ca:axis" /> <transform process="move" xpath=".//cml:array[@dictRef='cc:latticeA']" to=".//cml:list[@id='axis']" /> <transform process="move" xpath=".//cml:array[@dictRef='cc:latticeB']" to=".//cml:list[@id='axis']" /> <transform process="move" xpath=".//cml:array[@dictRef='cc:latticeC']" to=".//cml:list[@id='axis']" /> <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.a']" to=".//cml:list[@id='abc']" /> <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.b']" to=".//cml:list[@id='abc']" /> <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.c']" to=".//cml:list[@id='abc']" /> <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.alpha']" to=".//cml:list[@id='alphabeta']" /> <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.beta']" to=".//cml:list[@id='alphabeta']" /> <transform process="move" xpath=".//cml:scalar[@dictRef='cc:cell.gamma']" to=".//cml:list[@id='alphabeta']" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="addUnits" xpath=".//cml:list[@id='abc']/cml:scalar" value="nonsi:angstrom" /> <transform process="addUnits" xpath=".//cml:array" value="nonsi:angstrom" />
</template>
</templateList>