charleyschaefer / ziltoidlib

My collection of functions commonly encountered in C/C++ programs for physical modelling and simulation.

ABOUT

Collection of functions commonly encountered in C/C++ programs for physical modelling and simulation. This library does not require external libraries, except for solving some eigenvalue problems (BLAS/LAPACK).

_{This software is freely distributed under the Apache 2.0 (Version 2.0, January 2004) license WITHOUT WARRANTY, see LICENSE.txt.}

FEATURES

Modules

• Kinetic Monte Carlo
  • Variable step size method
• LatticeLIB (both C/C++)
  • Periodic and non-periodic simple cubic (sc) and hexagonal close packed (hcp) lattices
  • Transformations (reflect, rotate), finding neighbours within cutoff radius.
  • (in development) Structure to build custom lattices.
• Mathematics (both C/C++)
  • Fourier (adapted from RosettaCode; for an efficient alternative see e.g. fftw)
  • LUdecomposition (adapted from lawliet89)
  • Polynomial (adapted from uni-koeln)
  • QR decomposition (adapted from jcchurch)
  • Array statistics: min, max, abs, mean, variance, standard deviation
  • (BLAS/LAPACK) Solve eigenvalue problem symmetric matrices
• Numerical Methods (both C/C++)
  • Interpolation
  • Bisection method
• Read Text Files (uses String Operations module) (both C/C++)
  • Determine number of header lines, number of columns, number of data lines.
  • Read rows and columns
• String Operations (both C/C++)
  • Read word from string, count words in a string.

Applications

• Statistics from file with column data
  • Header recognition
  • min/max, mean, variance, se of mean, median, quartiles
• 
  • Fourier transform to Q space
  • Radial averaging in Q space
  • Radial correlation function
• Principle Moments of Inertia (uses Mathematics and BLAS/LAPACK)

Utils

• Gnuplot demo for producing .eps and .pdf format graphs:
  sudo apt-get install gnuplot
• GNU Octave / Matlab scripts sudo apt-get install octave

Installation / usage

Download:
Download from , or clone
git clone https://github.com/CharleySchaefer/ZiltoidLIB

Installation:

Option 1 - Standard C/C++ without external dependencies): The static library can be build for C without external dependencies using
./makeZiltoidLIB.sh
or, equivalently, using
./makeZiltoidLIB.sh --gcc
For C++, the library can by build using
./makeZiltoidLIB.sh --g++

Option 2 - Including external BLAS/LAPACK: (linear algebra libraries)
Install BLAS/LAPACK:
sudo apt-get install libblas-dev liblapack-dev Compile library:
./makeZiltoidLIB.sh --include-lapack

Option 3 - Debugging (for development):
./makeZiltoidLIB.sh -g
Debugging can be done e.g. using valgrind: sudo apt-get install valgrind

Usage:
Include the library in main.c or main.h of custom software using
#include "path-to-ziltoidlib/ZiltoidLIB.h"
Compile the software using
gcc main.c -Lpath-to-ziltoidlib -lZiltoidLIB -lm