input.data ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | MOPAC log |
| id | input.data |
| name | Input data section |
| pattern | \s*\#{10,}\s*$\s*\#\s+\#\s*$\s*\#\s*Start\sof\sInput\sdata\s*\#\s* |
| endPattern | (?!\s*\#+).*$\s*\#{10,}\s* |
| endPattern2 | (?!\s*\*+).*$\s*\*{10,} |
| endPattern3 | ~ |
| offset | 1 |
| endOffset | 1 |
| repeat | * |
| xml:base | input.data.xml |
Input ​
####################################
# #
# Start of Input data #
# #
####################################
MOPAC_VERSION=MOPAC2016.16.041
DATE="Tue Feb 26 17:21:22 2019"
METHOD=PM7
TITLE="Coordinates generated by ADFinput (c) SCM 1998-2011"
KEYWORDS=" PM7 GEO-OK FORCE LET NOREOR AUX(0,PRECISION=9) BONDS CHARGE=0"
COMMENTS=""
ATOM_EL[014]=
O C H C H H O H C C O H H O
ATOM_CORE[014]=
6 4 1 4 1 1 6 1 4 4 6 1 1 6
ATOM_X:ANGSTROMS[042]=
4.8790953800000 6.8880495400000 3.5648869000000
3.7138746600000 6.9103490400000 2.6514257900000
4.5022436300000 7.2699278600000 4.4734766200000
2.6452997300000 6.1107610300000 3.3142558000000
4.0984309700000 6.4873019700000 1.7158946600000
3.4791670300000 7.9986289800000 2.4886888400000
0.4511955600000 1.2331308600000 2.9221720800000
2.9411642700000 5.5277664100000 4.1552267900000
1.2211612100000 6.5282494100000 3.0699877400000
1.5406063900000 1.5763933300000 2.6369151000000
1.7241128600000 5.3133201900000 2.4142533200000
0.5226132100000 6.1341378500000 3.8105266900000
0.8354992600000 7.3426486200000 2.4263760900000
2.5887558500000 1.9395349200000 2.2598835900000
AO_ATOMINDEX[038]=
1 1 1 1 2 2 2 2 3 4 4 4 4 5 6 7 7 7 7 8 9 9 9 9 10 10 10 10 11 11 11 11 12 13 14 14 14 14
ATOM_SYMTYPE[038]=
S PX PY PZ S PX PY PZ S S PX PY PZ S S S PX PY PZ S S PX PY PZ S PX PY PZ S PX PY PZ S S S PX PY PZ
AO_ZETA[038]=
5.9723090000000 2.3490170000000 2.3490170000000 2.3490170000000 1.9422440000000 1.7087230000000 1.7087230000000 1.7087230000000 1.2602370000000 1.9422440000000
1.7087230000000 1.7087230000000 1.7087230000000 1.2602370000000 1.2602370000000 5.9723090000000 2.3490170000000 2.3490170000000 2.3490170000000 1.2602370000000
1.9422440000000 1.7087230000000 1.7087230000000 1.7087230000000 1.9422440000000 1.7087230000000 1.7087230000000 1.7087230000000 5.9723090000000 2.3490170000000
2.3490170000000 2.3490170000000 1.2602370000000 1.2602370000000 5.9723090000000 2.3490170000000 2.3490170000000 2.3490170000000
ATOM_PQN[038]=
2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2
NUM_ELECTRONS=046
EMPIRICAL_FORMULA="C4 H6 O4 = 14 atoms"
####################################
Output text ​
xml
<comment class="example.output" id="input.data">
<module cmlx:templateRef="input.data">
<list cmlx:templateRef="missingID" />
<list cmlx:templateRef="lines">
<scalar dataType="xsd:string" dictRef="mp:input.data">MOPAC_VERSION=MOPAC2016.16.041</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">DATE="Tue Feb 26 17:21:22 2019"</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">METHOD=PM7</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">TITLE="Coordinates generated by ADFinput (c) SCM 1998-2011"</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">KEYWORDS=" PM7 GEO-OK FORCE LET NOREOR AUX(0,PRECISION=9) BONDS CHARGE=0"</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">COMMENTS=""</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">ATOM_EL[014]=</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">O C H C H H O H C C O H H O</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">ATOM_CORE[014]=</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">6 4 1 4 1 1 6 1 4 4 6 1 1 6</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">ATOM_X:ANGSTROMS[042]=</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">4.8790953800000 6.8880495400000 3.5648869000000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">3.7138746600000 6.9103490400000 2.6514257900000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">4.5022436300000 7.2699278600000 4.4734766200000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">2.6452997300000 6.1107610300000 3.3142558000000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">4.0984309700000 6.4873019700000 1.7158946600000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">3.4791670300000 7.9986289800000 2.4886888400000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">0.4511955600000 1.2331308600000 2.9221720800000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">2.9411642700000 5.5277664100000 4.1552267900000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">1.2211612100000 6.5282494100000 3.0699877400000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">1.5406063900000 1.5763933300000 2.6369151000000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">1.7241128600000 5.3133201900000 2.4142533200000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">0.5226132100000 6.1341378500000 3.8105266900000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">0.8354992600000 7.3426486200000 2.4263760900000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">2.5887558500000 1.9395349200000 2.2598835900000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">AO_ATOMINDEX[038]=</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">1 1 1 1 2 2 2 2 3 4 4 4 4 5 6 7 7 7 7 8 9 9 9 9 10 10 10 10 11 11 11 11 12 13 14 14 14 14</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">ATOM_SYMTYPE[038]=</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">S PX PY PZ S PX PY PZ S S PX PY PZ S S S PX PY PZ S S PX PY PZ S PX PY PZ S PX PY PZ S S S PX PY PZ</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">AO_ZETA[038]=</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">5.9723090000000 2.3490170000000 2.3490170000000 2.3490170000000 1.9422440000000 1.7087230000000 1.7087230000000 1.7087230000000 1.2602370000000 1.9422440000000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">1.7087230000000 1.7087230000000 1.7087230000000 1.2602370000000 1.2602370000000 5.9723090000000 2.3490170000000 2.3490170000000 2.3490170000000 1.2602370000000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">1.9422440000000 1.7087230000000 1.7087230000000 1.7087230000000 1.9422440000000 1.7087230000000 1.7087230000000 1.7087230000000 5.9723090000000 2.3490170000000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">2.3490170000000 2.3490170000000 1.2602370000000 1.2602370000000 5.9723090000000 2.3490170000000 2.3490170000000 2.3490170000000</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">ATOM_PQN[038]=</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">NUM_ELECTRONS=046</scalar>
<scalar dataType="xsd:string" dictRef="mp:input.data">EMPIRICAL_FORMULA="C4 H6 O4 = 14 atoms"</scalar>
</list>
</module>
</comment>Template definition ​
xml
<record repeat="4" />
<record id="lines" repeat="*">{X,mp:input.data}</record>
<transform process="delete" xpath=".//cml:list[count(*)=0]" />