FOCUS package including DLS-76 and KRIBER for structure determination of zeolites
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readme.md

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 or 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.

Installation

If you are already a python user (Python2.7), you can install via pip:

pip install focus-package

Alternatively, you can download one of the packages from the (releases)[https://github.com/stefsmeets/focus_package/releases/latest] page.

Windows

For Windows, you can download a portable installation package from the releases page. The portable version includes Python2.7 and 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 (vc_redist.x86.exe).

Check out the Windows related issues.

OSX/Linux

The OSX version of DLS76 has been compiled using brew gfortran homebrew
To install gfortran:

brew install gfortran

The OSX/Linux versions should be installed using:

python setup.py install

Programs included

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

(please see the manual)

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:

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. 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. 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. J. Appl. Crystallogr., 30:985-995, 1997