powder 0.9.1

A python package to simulate powder diffraction using CCP4 and xprepx.

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

1. Make a new directory and put your pdb file in it.

2. Make a template settings file in that directory:

   powder -t > settings.cfg

3. 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.

4. 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.