Files Used by CRYSCON
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CRYSCON recognizes two file folders or directories; the home directory and the data directory.

The home directory is the one containing the CRYSCON program file or application. This directory must also contain the following data and setup files:

SCRPTR This is the setup or preferences file for CRYSCON. If it is damaged or lost another will be created, with default values. This file is replaced after the first startup with a user- and platform-specific file.

HALL.DAT This is the file containing space-group data.

CIFDIC.SHT This is a required dictionary file for importing CIF files.

SCATFAC.DAT This file contains the X-ray scattering factor data for neutral atoms in the exponential form as given in the International Tables , Vol. 4. This file may be modified to use other scattering factors (e.g. for ionized atoms). The scattering factors are keyed by sequence number as read from this file to the atom type. There is a maximum of 100 scattering factors. Type numbers are taken modulo 100, that is 6, 106, 206 etc. all indicate carbon. By default number 99 is deuterium (symbol D) and 98 is tritium (symbol T). For neutron diffraction involving isotopes it is a simple matter to copy the line for the element in question into a position which is unlikely to be used, such as numbers 93 to 97, and change the neutron scattering length, which is the last coefficient (the first 9 coefficients give the X-ray form factor).

The following files are always written to the home directory.

BONDS1.CCD, BONDS2.CCD These files contain the results of the Bond Lengths and Angles command (Control Window).

POWDER1.CCD, POWDER2.CCD These files contain the listing of d-spacings, etc. from the Powder Diffraction command (File Menu), Listing option.

The BONDSn.CCD and POWDERn.CCD files are rewritten every time you use the Bond Lengths and Angles or Powder Diffraction (Listing) commands. Thus to save these results permanently, use Save As (File Menu) to save them with a different name.

The data directory is the one containing the current data file. This directory is saved in the SCRPTR or user- and platform-specific file, and thus the Open command returns to it when you start up CRYSCON.

infile .CCD This is the output file from the Transform command (button) in the Transformation Parameters dialog - here infile is the name of the CRYSCON data file (infile .CCO). It contains a listing of the atoms in the original unit cell and the transformed unit cell, and the transformed symmetry-unique (input) atoms. It is displayed in a Text window (see Types of Windows).

infile.XXX Export files are given the appropriate default extension (.XXX), and are written by default in the data directory, although you can write them with any extension. Changing the directory in which the file is written resets the data directory.