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csdcell: Locate a unit cell in the Cambridge Structural Database

The "csdcell" program can run a Cambridge Structural Database query for a unit cell.

Prerequisites

To be able to use this program, you will need a copy of the CSD database and CSD software installed on a machine reachable on the local area network. You need to configure the csdhome variable to tell the csdcell program where the data base can be found.

Usage

The program is invoked by the command line:

csdcell [options] [.x or .rmat file]

One ".x" or ".rmat" file can be specified to enable the program to find the orientation matrix for the crystal. If no file is specified, one is chosen from the current directory.

The program accepts all options for controlling the way the unit cell is treated, but since only the reduced cell will be used, these options are not useful. The only other option is "gui"; if this option is specified the results of the query will presented in a GUI window.

Example output

Using the "Ambi" testcrystal:

no203[181]ambi%% time csdcell s01f001.x
The following database entries have similar unit cells:

Refcode     Sumformula
      <Conventional cell parameters>
------------------------------------------
AMHTAR     C4 H9 N1 O6
         7.648   11.066    7.843    90.00    90.00    90.00
AMHTAR01   C4 H9 N1 O6
         7.653   11.072    7.849    90.00    90.00    90.00
KAMBIJ     C4 H5 O6 Rb1
         7.923   10.988    7.653    90.00    90.00    90.00
QQQBRA01   C4 H5 O6 Tl1
         7.924   11.003    7.650    90.00    90.00    90.00
ZZZRXU     C4 H5 O6 Rb1
         7.917   10.980    7.665    90.00    90.00    90.00
csdcell s01f001.x  1.51s user 0.11s system 20% cpu 7.997 total

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Next: comparecell: Compare two unit cells