FOCUS package including DLS-76 and KRIBER
Project description
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.
Unzip or extract using: tar -xvzf focus-osx.tar.gz
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
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
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distributions
Hashes for focus_package-2.1.0-py2-none-win_amd64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | c64a63b63b5ae0ab09a305574a9d145ba55c0ca356da9c3337272c0bf7440bcd |
|
| MD5 | fbc1daea3fd5522c21cf2722c9aa0ad1 |
|
| BLAKE2b-256 | da0a849f04780dcc413a44303b91911ff4f09972af03779d59ab9a79ae9db4b1 |
Hashes for focus_package-2.1.0-py2-none-manylinux1_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | d05cbf0ae0829a0e58a727ceeffacfca3a7e4a3bbb1c03c85bb6b7208a5ddce2 |
|
| MD5 | d6046c7c8b076140a26c7b3de6dd21a0 |
|
| BLAKE2b-256 | 11eab079ec19544f20cb574ae00460b22869dcf5a626122bf68c2c1638a6f682 |
Hashes for focus_package-2.1.0-py2-none-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | a04206036cc04ff82c74cb6b89393203074d44e40affbb24e3ba499e7ed78963 |
|
| MD5 | 66443c4687c63be8386f593ab68eb173 |
|
| BLAKE2b-256 | 3560b2f92b0b52c803d3e47382a05d09777022874c4a7f9b95f2942744bae5b6 |
