A python package to simulate powder diffraction using CCP4 and xprepx.
Project description
Introduction
A python package to simulate powder diffraction using CCP4 and xprepx.
Home Page & Repository
Home Page: https://pypi.python.org/pypi/powder/
Documentation: http://pythonhosted.org/powder/
Repository: https://github.com/jcstroud/powder
Example
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:
powder settings.cfg
Testing Setup
You can test your setup in the test directory with the command:
./powder-test test.cfg
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.
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