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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.

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.

Project details


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Filename, size & hash SHA256 hash help File type Python version Upload date
powder-0.9.1.tar.gz (74.9 kB) Copy SHA256 hash SHA256 Source None Dec 17, 2013

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