fragment.files ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | ADF log |
| id | fragment.files |
| name | Fragment files section |
| pattern | \s+Fragment\sFile\(s\).* |
| endPattern | \s* |
| endOffset | 1 |
| repeat | * |
| xml:base | init/modelparameters/fragment.files.xml |
Input ​
Fragment File(s)
----------------
Lu:
file : t21.Lu.5p
jobid: ADF 2012.01 RunTime: Nov11-2013 11:30:15 Nodes: 1 Procs: 1
title: Lutetium (TZP, 5p frozen)
N:
file : t21.N.1s
jobid: ADF 2012.01 RunTime: Nov11-2013 11:30:16 Nodes: 1 Procs: 1
title: Nitrogen (TZP, 1s frozen)
H:
file : t21.H
jobid: ADF 2012.01 RunTime: Nov11-2013 11:30:17 Nodes: 1 Procs: 1
title: Hydrogen (TZP)
C:
file : t21.C.1s
jobid: ADF 2012.01 RunTime: Nov11-2013 11:30:16 Nodes: 1 Procs: 1
title: Carbon (TZP, 1s frozen)
Input ​
Fragment File(s)
----------------
W:
file : t21.W.4d
jobid: ADF 2007.01 RunTime: Oct16-2008 12:08:13
title: Tungsten (TZP, 4d frozen)
V:
file : t21.V.2p
jobid: ADF 2007.01 RunTime: Oct16-2008 12:08:14
title: Vanadium (TZP, 2p frozen)
O:
file : t21.O.1s
jobid: ADF 2007.01 RunTime: Oct16-2008 12:08:12
title: Oxygen (TZP, 1s frozen)
Output text ​
xml
<comment class="example.output" id="fragment.files">
<module cmlx:lineCount="18" cmlx:templateRef="fragment.files">
<module cmlx:lineCount="18" cmlx:templateRef="fragment.files">
<list cmlx:templateRef="elementType">
<atom elementType="Lu" id="a1">
<scalar dataType="xsd:string" dictRef="a:file">t21.Lu.5p</scalar>
<scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2012.01</scalar>
<scalar dataType="xsd:string" dictRef="cc:runtime">Nov11-2013 11:30:15</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementName">Lutetium</scalar>
<scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
<scalar dataType="xsd:string" dictRef="cc:contraction">5p</scalar>
</atom>
</list>
</module>
<module cmlx:lineCount="4" cmlx:templateRef="atom">
<list cmlx:templateRef="elementType">
<atom elementType="N" id="a1">
<scalar dataType="xsd:string" dictRef="a:file">t21.N.1s</scalar>
<scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2012.01</scalar>
<scalar dataType="xsd:string" dictRef="cc:runtime">Nov11-2013 11:30:16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementName">Nitrogen</scalar>
<scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
<scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
</atom>
</list>
</module>
<module cmlx:lineCount="4" cmlx:templateRef="atom">
<list cmlx:templateRef="elementType">
<atom elementType="H" id="a1">
<scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
<scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2012.01</scalar>
<scalar dataType="xsd:string" dictRef="cc:runtime">Nov11-2013 11:30:17</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
<scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
</atom>
</list>
</module>
<module cmlx:lineCount="4" cmlx:templateRef="atom">
<list cmlx:templateRef="elementType">
<atom elementType="C" id="a1">
<scalar dataType="xsd:string" dictRef="a:file">t21.C.1s</scalar>
<scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2012.01</scalar>
<scalar dataType="xsd:string" dictRef="cc:runtime">Nov11-2013 11:30:16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
<scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
<scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
</atom>
</list>
</module>
</module>
</comment>Output text ​
xml
<comment class="example.output" id="fragment.files2">
<module cmlx:lineCount="14" cmlx:templateRef="fragment.files">
<module cmlx:lineCount="4" cmlx:templateRef="atom">
<list cmlx:templateRef="elementType">
<atom elementType="W" id="a1">
<scalar dataType="xsd:string" dictRef="a:file">t21.W.4d</scalar>
<scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2007.01</scalar>
<scalar dataType="xsd:string" dictRef="cc:runtime">Oct16-2008 12:08:13</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementName">Tungsten</scalar>
<scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
<scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
</atom>
</list>
</module>
<module cmlx:lineCount="4" cmlx:templateRef="atom">
<list cmlx:templateRef="elementType">
<atom elementType="V" id="a1">
<scalar dataType="xsd:string" dictRef="a:file">t21.V.2p</scalar>
<scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2007.01</scalar>
<scalar dataType="xsd:string" dictRef="cc:runtime">Oct16-2008 12:08:14</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementName">Vanadium</scalar>
<scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
<scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
</atom>
</list>
</module>
<module cmlx:lineCount="4" cmlx:templateRef="atom">
<list cmlx:templateRef="elementType">
<atom elementType="O" id="a1">
<scalar dataType="xsd:string" dictRef="a:file">t21.O.1s</scalar>
<scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2007.01</scalar>
<scalar dataType="xsd:string" dictRef="cc:runtime">Oct16-2008 12:08:12</scalar>
<scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
<scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
<scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
</atom>
</list>
</module>
</module>
</comment>Template definition ​
xml
<record repeat="2" />
<templateList> <template id="atom" pattern="\s*\S+:\s*" endPattern="\s*\S+:\s*" endPattern2="\s*" endOffset="0" repeat="*"> <record id="elementType">\s*{A,cc:elementType}\:\s*</record> <record id="file">\s*file\s:{X,a:file}\s*</record> <templateList> <template pattern="\s*jobid:.*RunTime.*Nodes:.*Procs:.*" endPattern=".*"> <record id="jobid">\s*jobid:{X,cc:jobname}\s*RunTime:{X,cc:runtime}Nodes:{I,cc:nodes}Procs:{I,cc:processors}\s*</record>
</template> <template pattern="\s*jobid:.*RunTime((?!Nodes|Procs).)*" endPattern=".*"> <record id="jobid">\s*jobid:{X,cc:jobname}\s*RunTime:{X,cc:runtime}\s*</record>
</template> <template pattern="\s*title:.*\([^,]+\)\s*" endPattern=".*" endPattern2="~"> <record id="title">\s*title:{A,cc:elementName}\({X,cc:basis}\)\s*</record>
</template> <template pattern="\s*title:.*\(.*\)\s*" endPattern=".*" endPattern2="~"> <record id="title">\s*title:{A,cc:elementName}\({A,cc:basis},{X,cc:contraction}\s+frozen\)\s*</record>
</template>
</templateList> <transform process="createAtom" xpath=".//cml:scalar[@dictRef='cc:elementType']" /> <transform process="move" xpath=".//cml:scalar" to=".//cml:atom" />
</template>
</templateList>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />