MStruct

MStruct is a free computer program for MicroStructure analysis from powder diffraction data.

• Documentation
• MSTRUCT Home Page

Getting Started

Prerequisites

• Boost version >=1.63
• gsl
• fftw3
• lapack

MStruct carries the rest of the dependencies so far. This might be changed in the future. Note also ScaLAPACK and MKL are missing a function we use.

Compiling and Installing

Detailed installation instrucrions for different systems (Linux, Windows and macOS) can be found on the documentation page.

Download this repository

git clone https://github.com/xray-group/mstruct.git

libMStruct or mstruct can be build using the following commands:

cd mstruct/libmstruct

scons -j4 libmstruct
scons -j4 mstruct

libMStruct, libObjCryst and mstruct can be installed as:

scons -j4 install prefix=~/.local

SConscript automatically determines your system default python version and builds libMStruct againts this python version. If you want to build libMStruct against different python version, you can use python-version=X.Y option for example:

scons -j4 --python-version=3.6 libmstruct

WARNING: You need Boost Python libraries to be built against the python version you want to use.

Using

If MStruct libraries and mstruct binary were installed in non-system destinations you may like to modify the environment in order to use MSTRUCT easily:

# let's assume an installation prefix $P
export P=~/.local
# modify environment for using binary and python module
export PATH=$P/bin:$PATH
export LD_LIBRARY_PATH=$P/lib:$LD_LIBRARY_PATH
export PYTHONPATH=$P/lib/python2.7/site-packages:$PYTHONPATH
# modify environment for compiling with libMStruct and libObjCryst
export CPPPATH=$P/include:$CPPPATH
export LIBRARY_PATH=$P/lib:$LIBRARY_PATH

Running program:

mstruct
 Beginning program ....
job type (0-data refinement,1-grid refinement)

Using python module:

# python
import libMstruct as mst