This repository contains a simple Fortran90 implementation of the Probabilistic Analysis of Molecular Motifs algorithm. It contains a library to compute PAMM structure counts, a tool to perform the analysis on an arbitrary set of structural descriptors, and an example application to the automatic definition of hydrogen bond descriptors.
Source code is stored in the src/ directory, and the executables
will be generated inside bin/. test/ contains a simple
example of the usage of these programs.
Compilation should be trivial, requiring only a recent version
of gfortran and LAPACK libraries. You can adjust the compiler
and the path of the libraries modifying src/Makefile. You
should then be able to compile the library with the commands
cd src/
makeThe executables will be generated inside the bin/ directory.
Make sure to copy them in your path, or to add the folder to
your path environment variable:
export PATH=$PATH:$PWD/bin/An example of the usage of pamm and hbpamm can be found
in the test/ directory.