focus-package 2.1.0

FOCUS package including DLS-76 and KRIBER

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.

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 (vc_redist.x86.exe)

OSX

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

To install gfortran:

brew install gfortran

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: - ./focus/focus_build_script.sh - ./src/kriber/makefile - ./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. 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