intensities

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id intensities
name Vibrational frequencies intensity
pattern \ s*ListsofsAllsFrequencies:s*
endPattern (s*[d.-]+s*){3}$s*
endPattern2 ~
endOffset 1
repeat *
xml:base frequencyanalysis/intensities.xml

Input.

    List of All Frequencies:


Intensities
===========

              Frequency       Dipole Strength        Absorption Intensity (degeneracy not counted)
                cm-1           1e-40 esu2 cm2          km/mole
             ----------          ----------          ----------
             -28.256192           39.676107           -0.281009
              45.405798           70.141843            0.798301
              54.750200          154.864558            2.125278
             100.940099          135.844174            3.437026
             118.700499           83.850608            2.494806
             121.007136           78.677577            2.386382
             169.723900          147.801795            6.287830
             175.522184           32.572762            1.433061
             184.419714           28.453475            1.315288
             211.159563            0.892712            0.047250
             212.913244            0.111568            0.005954
             224.315297            3.541865            0.199145
             258.149623            0.210207            0.013602
             262.776833            0.020431            0.001346
             279.266385           13.682438            0.957768

Output text.

<comment class="example.output" id="intensities">
       <module cmlx:templateRef="intensities">
          <array dataType="xsd:double" dictRef="cc:frequency" units="nonsi:cm-1" size="15">-28.256192 45.405798 54.7502 100.940099 118.700499 121.007136 169.7239 175.522184 184.419714 211.159563 212.913244 224.315297 258.149623 262.776833 279.266385</array>
          <array dataType="xsd:double" dictRef="cc:dipole" units="nonsi2:1e-40.esu2.cm2" size="15">39.676107 70.141843 154.864558 135.844174 83.850608 78.677577 147.801795 32.572762 28.453475 0.892712 0.111568 3.541865 0.210207 0.020431 13.682438</array>
          <array dataType="xsd:double" dictRef="cc:absortion" units="nonsi2:km.mole-1" size="15">-0.281009 0.798301 2.125278 3.437026 2.494806 2.386382 6.28783 1.433061 1.315288 0.04725 0.005954 0.199145 0.013602 0.001346 0.957768</array>
       </module>
    </comment>

Template definition.

<record repeat="9" />
<record repeat="*" makeArray="true">{F,cc:frequency}{F,cc:dipole}{F,cc:absortion}</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:frequency']" value="nonsi:cm-1" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:dipole']" value="nonsi2:1e-40.esu2.cm2" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:absortion']" value="nonsi2:km.mole-1" />