setup

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

CASTEP log

id

setup

name

Setup atoms and cell

pattern

\s*\-{10,}.*$\s*Unit\sCell.*

endPattern

\+\-*\s*MEMORY\sAND\sSCRATCH\sDISK\sESTIMATES\sPER\sPROCESS.*

endOffset

0

xml:base

setup/setup.xml

Input

.. warning::

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

Template definition

1<templateList>  <xi:include href="setup/cell.xml" />  <xi:include href="setup/atoms.xml" />  <xi:include href="setup/symmetry.xml" />
2    </templateList>
3<transform process="createCrystal" xpath="//cml:module[@cmlx:templateRef='setup']//cml:atomArray" lattice="//cml:module[@cmlx:templateRef='setup']//cml:list[@dictRef='ca:axis']" id="coordinates" connect="no" />
4<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='atomtable']/cml:atomArray" />
5<transform process="move" xpath="//cml:module[@cmlx:templateRef='atomtable']/cml:molecule" to="." />