About

FastPCA is a PCA-calculator programmed in C++(11). Computation is parallelized with OpenMP.

For fast matrix diagonalization, LAPACK is used (and needed, of course).

The project includes the 'xdrfile' library of GROMACS. Thus, you can use data files written as ASCII data as well as .xtc-trajectories.

For bug-reports, write to [email protected] or [email protected]

Happy Computing.

Licensing

The code is published "AS IS" under the simplified BSD license. For details, please see LICENSE.txt

If you use the code for published works, please cite as

"Florian Sittel (2016) FastPCA - fast Principal Component Analysis Package, http://lettis.github.io/FastPCA"

Compilation

Create a build-directory in the project root and change into that directory:

mkdir build

cd build

Run cmake, based on the underlying project:

cmake ..

Hopefully, everything went right. If not, carefully read the error messages. Typical errors are missing dependencies...

If everything is o.k., run make (on multicore machines, use '-j' to parallelize compilation, e.g. 'make -j 4' for up to four parallel jobs):

make

Now, you should find the 'fastca' binary in the 'src' folder.

Requirements

• LAPACK
• Boost (program_options), min. version 1.49
• cmake, min. version 2.8
• g++