fragment.files

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id fragment.files
name Fragment files section
pattern \s+FragmentsFile(s).*
endPattern \s*
endOffset 1
repeat *
xml:base init/m odelparameters/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.

<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.

<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.

<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]" />