Utilities

Utilities are located in the utils directory of the source tree.

ardfgnufiles.sh

Create nice plots from the 8 output files by the AngleRDF command with gnuplot. Example:

_images/ardf.txt_r12_a.png

The above image was generated as follows:

  • Run through the angular distribution function example,

  • This gets you 8 files called ardf.txt_1, ardf.txt_2, etc.

  • Run ardfgnufiles.sh ardf.txt

  • This gets you 4 output files ending in .gnu.

  • Run for example gnuplot -persist ardf.txt_r13_a.gnu

blocklionanalysis.sh

Perform block-averaging over a trajectory. See the Block averages example.

vim

utils/vim contains some files to give you syntax highlighting of the input file, if you use the vim editor to write them.

It covers almost all input commands and options.