A python package to simulate powder diffraction using CCP4 and xprepx.
Home Page: https://pypi.python.org/pypi/powder/
Make a new directory and put your pdb file in it.
Make a template settings file in that directory:
powder -t > settings.cfg
Edit at least the first five values in the settings file on the right hand side of the “=” signs.
Important - Don’t change the names on the left of the “=” signs because the left hand side names have meaning.
Run powder with the config file you edited:
You can test your setup in the test directory with the command:
This allows testing after development without the need to build and install.
The -d flag is also available to prevent powder from running ccp4 and xprepx during debugging.
TODO: Figure out how to actually get changelog content.
Changelog content for this version goes here.