Metadata-Version: 2.0
Name: focus-package
Version: 2.1.0
Summary: FOCUS package including DLS-76 and KRIBER
Home-page: https://github.com/stefsmeets/focus_package
Author: Stef Smeets
Author-email: stef.smeets@mmk.su.se
License: GPL
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 2.7

FOCUS
=====

FOCUS is a program for structure determination of zeolites. It combines
automatic Fourier recycling with a specialized topology search specific
to zeolites or zeolite-like materials. This makes it ideal for structure
determination from powder of electron diffraction data, because the
framework search can make up for the loss of information from peak
overlap or dynamical effects. This package also includes KRIBER, DLS76,
and several python helper scripts that work together to analyze the
results, optimize the framework geometry, and produce CIF files.

Quick installation
==================

Download the FOCUS package from the `releases
page <https://github.com/stefsmeets/focus_package/releases>`__.

1. Unzip or extract using: ``tar -xvzf focus-osx.tar.gz``
2. Install with python: ``python setup.py install``

Focus and all included scripts have been tested to work on recent
versions of Windows, OS X, Ubuntu.

Windows
~~~~~~~

The windows version includes all dependencies and can be used as is. In
case Windows complains, it is sometimes needed to install `Visual C++
Redistributable for Visual Studio
2015 <https://www.microsoft.com/en-us/download/details.aspx?id=48145>`__
(vc\_redist.x86.exe)

OSX
~~~

| The OSX version of DLS76 has been compiled using brew gfortran
  `homebrew <http://brew.sh/>`__
| To install gfortran:

::

    brew install gfortran

Programs included
=================

-  focus
-  kriber
-  sginfo
-  dls76
-  kriber
-  fo2cif
-  fo2hist
-  fo2strudat
-  strudat2cif
-  dlsall
-  cdlsall
-  multifocal

(please see the `manual <../master/manuals>`__)

Installation from source
========================

Extra dependencies for installation from source:

OS X
~~~~

-  command line tools (xcode-select install)
-  gfortran

Linux
~~~~~

-  svn
-  curl

Extract using:

::

    tar -xvzf focus_package-src.tar.gz

Build scripts: -
`./focus/focus\_build\_script.sh <../master/focus/focus_build_script.sh>`__
- `./src/kriber/makefile <../master/src/kriber/makefile>`__ -
`./src/dls76/makefile <../master/src/dls76/makefile>`__

References
==========

S. Smeets, L. B. McCusker, C. Baerlocher, E. Mugnaioli, and U. Kolb.
`Using FOCUS to solve zeolite structures from three-dimensional electron
diffraction data <http://dx.doi.org/10.1107/S0021889813014817>`__. J.
Appl. Crystallogr., 46:1017–1023, 2013

R. W. Grosse-Kunstleve, L. B. McCusker, C. Baerlocher. `Zeolite
structure determination from powder diffraction data: applications of
the FOCUS method <http://dx.doi.org/10.1107/S0021889899003453>`__. J.
Appl. Crystallogr., 32():536-542, 1999

R. W. Grosse-Kunstleve, L. B. McCusker, C. Baerlocher. `Powder
diffraction data and crystal chemical information combined in an
automated structure determination procedure for
zeolites <http://dx.doi.org/10.1107/S0021889897005013>`__. J. Appl.
Crystallogr., 30():985-995, 1997


