> On Thu, 23 Sep 1999, Ed Cussen wrote:
> > We're forced to use CCSL for the superior peak shape description and
> > so simply changing refinement program is not an option. I'm sure
> > that this problem must have been encountered before and I'm suprised that
> > there's not a 'standard' solution to it.
I wouldn't be so depressed about using CCSL, how many other refinement
programs offer you pawley refinements and access to the source? There is a
bonds program included in CCSL which you might find useful. For HRPD data
I'm surprised you can't get away with using GSAS unless you have
particularly nasty anisotropic peak shape effects.
The following is from the source I'm looking at... give me a shout if you
having trouble compiling it.
C *** BONDS updated by PJB 26-Aug-1998 ***
...
CD The program will calculate bond lengths, with optional standard
CD deviations, and requested bond angles.
...
CI The crystal data file (CDF) must contain:
CI S cards giving the symmetry
CI a C card with the cell dimensions
CI and if bond esd's are required
CI a C SD card giving the esd's in the cell parameters
CI A cards defining the atom names and positions
CI and if bond esd's are required
CI A SD cards giving the esd's in the atomic parameters
CI B cards as described above and in the Users' manual
...
Best of luck!
Jon
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