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libobjcryst

ObjCryst++ repackaged for installation as a system shared library.

ObjCryst++ is Object-Oriented Crystallographic Library for C++ developed by Vincent Favre-Nicolin. libobjcryst is a mirror of the ObjCryst++ sources from https://sourceforge.net/projects/objcryst, expanded with SCons build scripts to make it easier to install as a system shared library. libobjcryst does not include GUI related files from ObjCryst++. This distribution contains required sources from cctbx and newmat that are used in ObjCryst++.

For more information about the ObjCryst++ library, see the upstream project at http://objcryst.sourceforge.net. For Python bindings to ObjCryst++ see the pyobjcryst project at https://github.com/diffpy/pyobjcryst.

REQUIREMENTS

libobjcryst requires C++ compiler and the following software:

  • scons - software constructions tool (1.0 or later)
  • libboost-dev - Boost C++ libraries development files

Required software is commonly available in the system package manager, for example, on Ubuntu Linux the dependencies can be installed as:

sudo apt-get install build-essential scons libboost-dev

libobjcryst is also available as a pre-compiled package for Anaconda Python and it gets automatically installed together with pyobjcryst for Anaconda.

INSTALLATION

Installation from sources

Use sources from the git repository or extract the latest libobjcryst bundle from https://github.com/diffpy/libobjcryst/releases/latest.

tar xzf libobjcryst-VERSION.tar.gz
cd libobjcryst-VERSION

To build and install the libobjcryst library use

sudo scons -j4 install

This installs libobjcryst for all users under the /usr/local directory. If administrator (root) access is not available, see the output from scons --help for options to install to a user-writable location.

To verify libobjcryst installation, compile and run the included test code examples/testlib.cpp

cd examples
c++ testlib.cpp -lObjCryst
./a.out

If there is an error due to missing headers or missing libObjCryst library, adjust the CPATH and LIBRARY_PATH environment variables or use the -I and -L compiler options. If the libObjCryst shared library cannot be found at runtime, add a -Wl,-rpath,SomePath option to the c++ command or adjust the LD_LIBRARY_PATH environment variable.

Installation for Anaconda Python

The libobjcryst library is available in the "diffpy" channel of Anaconda packages

conda config --add channels diffpy
conda install libobjcryst

libobjcryst is also included in the "diffpy-cmi" collection of packages for structure analysis

conda install diffpy-cmi

When compiling with the Anaconda version of libobjcryst it is essential to specify header path, library path and runtime path of the active Anaconda environment

# resolve prefix directory P of the active Anaconda environment
P="$(conda info --json | grep default_prefix | cut -d\" -f4)"
cd examples
c++ testlib.cpp -I$P/include -L$P/lib -Wl,-rpath,$P/lib -lObjCryst
./a.out

Note the Anaconda version of libobjcryst is built with C++ compilers provided by Anaconda. This may cause incompatibility with system C++. In such case please use Anaconda C++ to link with libobjcryst.