CRYSCON users may want to use or transform the data in the Shape Software programs ATOMS, for drawing crystal structures, and VIBRATZ, for normal-coordinate calculations. The data files for both these contain far more data than CRYSCON requires, and while Crycon will Import either type of data file, it will not export either type. The procedure for taking data from these programs, using it or transforming it, and returning it to these programs is as follows.
1) In CRYSCON, directly Import the ATOMS (.STR) or VIBRATZ (.VBR) files. All data required by CRYSCON should be in these files. Of course both of these programs handle molecules or polymers as well as crystals, and CRYSCON deals only with crystals.
2) If the objective is to simulate Powder or Precession patterns or diffraction listings, no transformation is required - just select the desired option from the Diffraction Menu.
3) To transform the data, follow the procedure outlined in General Procedure.
4) To return the transformed data to ATOMS or VIBRATZ, select Export in the File menu, and write a Free-form (.INP) file.
5) ATOMS or VIBRATZ can now import the .INP file through the Import options in their File menus. In the case of ATOMS, it is also possible to read the data into an existing file (for example the original data file) through the Input Atoms dialog (Input menu). This has the advantage that all pre-existing specifications, including bonds and polyhedra, are preserved.
When an ATOMS file is read into CRYSCON, the data on color and atomic radius are preserved, although they are not used by CRYSCON. They are written out in the .INP export file and will be read back into ATOMS (see Atom Parameter Files).
The program SHAPE will also read .INP files, so can use transformed data from CRYSCON. Transformed {linkN