/* Copyright (C) 2012 Mustafa Tekpinar This library is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; version 2.1 of the License. This library is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this library; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA Additionally, you can obtain a copy of the licence from http://www.gnu.org/licenses/lgpl-2.1.html */ //Email: tekpinar@buffalo.edu This folder contains a library I developed during my PhD. -'include' folder contains all header files. -'src' folder contains all source C files. Makefiles for each individual file has '.mk' extenstions. -Object files are in '.o' extension. All object files are in lib directory. Object files were compiled on Ubuntu 14.04 X86_64 system. Even thought the file names are pretty much self-explanatory, here is a short summary: u3b.f : RMSD calculation with Kabsch Method. rc_functions : Various functions to calculate different reaction coordinates. aa_functions : Functions related to essential amino acid properties like 3 letter codes, 1 letter codes, mass, charge, volume. distance_functions : Distance calculation functions for different structures. form_factors : Atomic X-Ray scattering form factor calculation functions. stat_functions : Averaging, standard deviations etc. functions. waxs_functions : Functions I developed to calculate WAXS intensities with Makowski's method. rmsd_functions : A bunch of functions for RMSD calculation and superimposition of protein structures. blast_functions : Sequence alignment functions of Dr. Wenjun Zheng. lapack_blas_functions : They are not lapack or blas functions. They are functions that I use to solve a linear equation system w/ Lapack or Blas. pdb_io : The name says pretty much everything. Input-output routines for Protein Data Bank files. time_functions : Self explanatory. aa_form_factors : Functions I used to calculate amino acid form factors. enm_functions : All functions related with Elastic Network Model. pair_functions : Pair distribution functions I wrote for SAXS-based flexible fitting. nd_functions : Normalized distance function. Please see DOI: 10.1007/s10822-015-9849-0 for details.