geometry

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id geometry
name Atomic coordinates (in angstroms)
pattern \s*CART ESIANsCOORDINATESs(ANGSTROEM)
endPattern \s*
repeat *
xml:base job/atomiccoordinates.xml

Input.

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  Cu     0.000000    0.000000    2.596298
  Cu     0.000000    0.000000   -2.596298
  N      1.403778    0.000000    1.157614
  N     -1.403778    0.000000    1.157614
  N      1.403778    0.000000   -1.157614
  N     -1.403778    0.000000   -1.157614
  N      1.403754    0.000000    0.000000
  N     -1.403754    0.000000    0.000000
  N      1.433693    0.000000    4.064581
  N     -1.433693    0.000000    4.064581
  N      1.433693    0.000000   -4.064581
  N     -1.433693    0.000000   -4.064581
  N      0.000000   -2.243659    2.539065
  N      0.000000    2.243659   -2.539065
  H      1.990565    0.709744    3.993129
  H     -1.990565    0.709744    3.993129
  H      1.990565   -0.709744   -3.993129
  H     -1.990565   -0.709744   -3.993129
  H      1.014016    0.000000    4.916817
  H     -1.014016    0.000000    4.916817
  H      1.014016    0.000000   -4.916817
  H     -1.014016    0.000000   -4.916817
  H      1.959943   -0.841008    3.963249
  H     -1.959943   -0.841008    3.963249
  H      1.959943    0.841008   -3.963249
  H     -1.959943    0.841008   -3.963249
  H      0.000000   -2.583062    3.426368
  H      0.000000    2.583062   -3.426368
  H      0.775671   -2.548803    2.083302
  H     -0.775671   -2.548803    2.083302
  H      0.775671    2.548803   -2.083302
  H     -0.775671    2.548803   -2.083302

Input.

.. warning::
Current template has input comments defined but it’s output is missing, please notify software developers.

Template definition.

<record repeat="2" />
<record name="molecule" repeat="*" makeArray="true">{A,cc:elementType}{F,cc:x3}{F,cc:y3}{F,cc:z3}.*</record>
<transform id="molecule" process="createMolecule" xpath=".//cml:list/cml:array" from="." />
<transform process="delete" xpath=".//cml:scalar[@dictRef='cc:atomicNumber']" />
<transform process="pullup" xpath=".//cml:molecule" />
<transform process="delete" xpath=".//cml:list" />