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l101.zmat2 ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl101.zmat2
pattern\s+Charge.*Multiplicity\s\=\s\S+\s*$\s*\d+\s*\d+.*
endPattern\s*
xml:basel101/l101.zmat2.xml

Input ​

 Charge =  1 Multiplicity = 1
 29                   0     0.63977  -0.76231   0.44114 
 7                    0    -1.04852   2.10943   0.53365 
 6                    0    -0.74977   3.3482    0.13047 
 6                    0    -2.06242   2.45569  -1.48941 
 6                    0    -1.35572   3.59703  -1.13251 
 7                    0    -0.44078  -0.864    -1.30784 
 6                    0    -0.19719  -1.69056  -2.34008 
 6                    0    -1.42913  -2.06672  -2.92901 
 6                    0    -2.44773  -1.42896  -2.22813 
 7                    0    -1.12595  -0.69754   1.57126 
 6                    0    -1.36268  -0.989     2.85878 
 6                    0    -2.7152   -0.68807   3.16021 
 6                    0    -3.30982  -0.20358   2.00266

Output text ​

xml
<comment class="example.output" id="l101.zmat2">
    <module cmlx:templateRef="l101.zmat2">
          <molecule cmlx:templateRef="atom" formalCharge="1" id="zmat" spinMultiplicity="1">
             <atomArray>
                <atom elementType="Cu" id="a1" x3="0.63977" y3="-0.76231" z3="0.44114">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">29</scalar>
                </atom>
                <atom elementType="N" id="a2" x3="-1.04852" y3="2.10943" z3="0.53365">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                </atom>
                <atom elementType="C" id="a3" x3="-0.74977" y3="3.3482" z3="0.13047">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
                <atom elementType="C" id="a4" x3="-2.06242" y3="2.45569" z3="-1.48941">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
                <atom elementType="C" id="a5" x3="-1.35572" y3="3.59703" z3="-1.13251">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
                <atom elementType="N" id="a6" x3="-0.44078" y3="-0.864" z3="-1.30784">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                </atom>
                <atom elementType="C" id="a7" x3="-0.19719" y3="-1.69056" z3="-2.34008">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
                <atom elementType="C" id="a8" x3="-1.42913" y3="-2.06672" z3="-2.92901">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
                <atom elementType="C" id="a9" x3="-2.44773" y3="-1.42896" z3="-2.22813">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
                <atom elementType="N" id="a10" x3="-1.12595" y3="-0.69754" z3="1.57126">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                </atom>
                <atom elementType="C" id="a11" x3="-1.36268" y3="-0.989" z3="2.85878">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
                <atom elementType="C" id="a12" x3="-2.7152" y3="-0.68807" z3="3.16021">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
                <atom elementType="C" id="a13" x3="-3.30982" y3="-0.20358" z3="2.00266">
                   <scalar dataType="xsd:integer" dictRef="g:type">0</scalar>
                   <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                </atom>
            </atomArray>
        </molecule>
    </module>
  </comment>

Template definition ​

xml
<record id="charge">\s*Charge\s*=&#123;I,g:charge&#125;\s*Multiplicity\s*=&#123;I,g:mult&#125;</record>
<record id="atom" repeat="*" makeArray="true">\s*&#123;I,cc:elementType&#125;&#123;I,g:type&#125;&#123;F,cc:x3&#125;&#123;F,cc:y3&#125;&#123;F,cc:z3&#125;</record>
<record id="atom" repeat="*" makeArray="true">\s*&#123;A,cc:elementType&#125;&#123;I,g:type&#125;&#123;F,cc:x3&#125;&#123;F,cc:y3&#125;&#123;F,cc:z3&#125;</record>
<transform process="createMolecule" id="zmat" xpath=".//cml:array" />
<transform process="move" to=".//cml:molecule" xpath="./cml:list[@cmlx:templateRef='charge']" />
<transform process="addAttribute" xpath=".//cml:molecule[@id='zmat']" name="formalCharge" value="$string(.//cml:scalar[@dictRef='g:charge'])" />
<transform process="addAttribute" xpath=".//cml:molecule[@id='zmat']" name="spinMultiplicity" value="$string(.//cml:scalar[@dictRef='g:mult'])" />
<transform process="delete" xpath="./cml:list[@cmlx:templateRef='charge']" />
<transform process="pullupSingleton" xpath="./cml:list" />