CCDC检索方法

CCDC的软件检索方法

1 CellCheckCSD

1 General Information CellCheckCSD is best used via third-party XRD data collection programs that act as an interface to it, such as Agilent's CrysAlisPro, 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.

1.1 Supported Platforms CellCheckCSD 1.2.9 is supported on:

Windows - Intel compatible, 64-bit: - Windows 10 and 11

Linux - Intel compatible. 64-bit versions are available for: - RedHat Enterprise 7.6 or higher, and 8

- CentOS 7.6 or higher

- CentOS Stream 8

- Ubuntu LTS 18 and 20

We do not support Wayland as a display server protocol (see known issues).

Note: As we add support for newer versions of Linux, support for older versions may have to be withdrawn. If you are using a linux version near the minimum that we support, we would recommend updating in the near future to ensure you are able to use future CSD software updates without interruption.

2 Windows Version Instructions 2.1 Usage CellCheckCSD is run via the 'ccdc_searcher.bat' file located in the top directory of your installation. It is run in the following way via a DOS command prompt window from within the top directory of your installation:

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

2.2 Examples

ccdc_searcher.bat -query query1.xml

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