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Dependencies

The recommended system to build this project is CMake. Compilation of the C++ tests requires a C++ compiler that supports the C++20 standard. In order to build the MEX interface, MATLAB must be installed and available on the search path.

Build

Mex interface

The MEX interface can be compiled with:

cmake -S. -Bbuild

cmake --build build

If the compilation is successful, these commands will produce the the MEX file build/gemmi.$(mexext), where $(mexext) is mexa64 on Linux, mexmaci64 or mexmaca64 on MacOS , and mexw64 on Windows. The file build/gemmi.m contains the documentation for the MATLAB gemmi function.

Building the interface can be disabled by setting the CMake variable BUILD_MEX to false:

cmake -S. -Bbuild -DBUILD_MEX=False

Catch2 tests

The project comes with a suite of Catch2 C++ tests. By default, the tests are disabled, and can be enabled by setting the CMake variable BUILD_TEST to true:

cmake -S. -Bbuild -DBUILD_TESTS=True

Configuration

Additional options can be passed to CMake during the configuration stage. To use a compiler other than the default one, for example, one can use:

cmake -S. -Bbuild -DCMAKE_CXX_COMPILER=<preferred_compiler>

Here, <preferred_compiler> must be either an executable on the search path or the path to the chosen compiler.

Notes on the MEX interface

Systems without CMake can use the function mex/compile_mex.m to compile the MEX interface. In MATLAB, this can be achieved by using the following commands:

cd mex

compile_mex

The MEX interface and the corresponding documentation will be in the local directory (mex/).