Quick start

1)CODGAS needs a config file to run. This is called weeded_files.txt. This file contains the space group, unit cell and a list of HKL files in XDS_ASCII format (from XDS). There are two ways to get this file:

a)Make it yourself, for example:

182

132.43 132.43 190.61 90.00 90.00 120.00

0.HKL

1.HKL

2.HKL

3.HKL

4.HKL

5.HKL

b)Let CODGAS find all the HKL files and make a config file:

python CODGAS_SIR.py -f XDS_ASCII.HKL --exit_after_writing_config_file

The latter will find all the files called XDS_ASCII.HKL and make incremented symbolic links to these files in the current directory. They can be at an arbitrary directory depth. this is a regular expression, so more complicated patterns can be used such as "foo|bar|bas.*\.HKL"

2)Run!

python -mscoop -- CODGAS_SIR.py

note that depending on the SCOOP and python versions, you might need to do this instead:

python -mscoop --host localhost -- CODGAS_SIR.py

3)Inspect results. If you have used the default three groups, results will be in best_solution_1, best_solution_2 and best_solution3 directories, each of which will contain an XSCALE.INP and XSCALE results