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= Exercises on Triphenyl Phosfine =
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Data on PPH3 and Citric Acid taken at SLS with lambda=1.001 angstroms
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Purpose:
Indexing synchrotron data
Space group determination
Structure determination of inorganic compounds
Data files: PPH3-sls.dat and citric-acid-sls.dat
Format: Instrument 10 (2theta, Intensity, Sigma)
Wavelength: 1.001

Indexing powder diffraction patterns
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Purpose:
Training in the use of the programs TREOR90 and DICVOL04 from WinPLOTR. Automatic
generation of a PCR file for FullProf using the Le Bail method. Use of the program
CheckGroup for determining the possible space groups after running FullProf for
extracting integrated intensities. Generate a file of integrated intensities clusters
useful for applying the simulated annealing method for solving the structure.

Use Mol_tpcr for creating a rigid body with a molecule for FullProf
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Edit the files PPH3_RF3.FHZ & CITRIC_Acid.FHZ and copy their content according 
to the format of a CFL file as explained in the mol_tpcr documentation
(within fp2k.inf)
Run Mol_tpcr in a terminal shell providing as argument the 
name of the previous file.
Look into the file of extension .tpcr and copy the appropriate section
for pasting into a prepared PCR file for simulated annealing

Create a PCR file for solving a structure using simulated annealing
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Import an existing PCR file and modify it for our purpose by pasting
the section copied from the .tpcr file generated in the previous step.

Run FullProf for simulated annealing using the intensity file
generated in step 1.
