Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.

View the Project on GitHub moldyn/FastPCA


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

The FastPCA package is an implementation of the principal component analysis of large MD data sets, using either Cartesian atom coordinates, interatom distances or backbone dihedral angles as input coordinates. In particular, it features the dihedral angle PCA on a torus (dPCA+) by Sittel et al., 2017, which performs maximal gap shifting to treat periodic data correctly (-P flag). It is optimized and parallelized with constant memory consumption for large data sets.

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 or

Happy Computing.


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

F. Sittel et al., Principal component analysis on a torus: Theory and application to protein dynamics, J. Chem. Phys 147, 244101, 2017; DOI:10.1063/1.4998259


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.