How do I use CellCheckCSD?

CellCheckCSD is best used via third-party XRD data collection programs that act as an interface to it, such as Rigaku's CrysAlis^Pro, or Bruker's APEX2. CellCheckCSD may also be used via the command line by first preparing a suitable XML input file, by using the arguments detailed below. See the example XML query files and the ReducedCellQuerySchema.txt file for details on how to construct a suitable input XML file.

Windows Version Instructions
============================

CellCheckCSD is run via the 'ccdc_searcher.bat' file located in the top-level 'CellCheckCSD' directory of your
installation. It is run in the following way via a DOS command prompt window from within
the CellCheckCSD directory of your installation:

Usage:
======

ccdc_searcher.bat -query <XML query file path> [-results <XML results file path>] [-help]

-query : Required Argument - the full path to the XML query file to search for
-results : Optional Argument - the full path to the XML search results file to write; if not defined, will write results to 'ccdc_searcher.xml' in current directory
-help : Optional Argument - show usage and exit

Examples:
=========

ccdc_searcher.bat -query query1.xml

ccdc_searcher.bat -query D:\queries\query2.xml -results D:\results\results2.xml

Linux Version Instructions
==========================

CellCheckCSD is run via the 'ccdc_searcher' script located in the 'bin' directory of your
installation. It is run in the following way at a console from within the 'bin' subdirectory
of your installation:

Usage:
======

./ccdc_searcher -query <XML query file path> [-results <XML results file path>] [-help]

-query      : Required Argument - the full path to the XML query file to search for
-results : Optional Argument - the full path to the XML search results file to write; if not defined, will write results to 'ccdc_searcher.xml' in current directory
-help : Optional Argument - show usage and exit

 Examples:
=========

./ccdc_searcher -query query1.xml

./ccdc_searcher -query /queries/query2.xml -results /results/results2.xml

Making CellCheck CSD Available Globally
=======================================

To run CellCheckCSD from any location you will need to add the <installdir>/bin directory
to your system PATH. To do so, use the commands:

export PATH=<installdir>/bin:$PATH

setenv PATH <installdir>/bin:$PATH

if using csh.

To make these changes permanent you will need to add these lines to your users' .login (csh) or .profile (sh) files. Alternatively, place the commands in a system-wide login or profile script (such as /etc/profile) to apply to all users. Once done, typing

ccdc_searcher

from a command line prompt should start CellCheckCSD.