set of small tools to see how they work
Installation:
First untar and compile nauty:
tar -xf nauty26r11.tar.gz
cd nauty26r11
./configure
make
cd ..
then compile the files in this directory
make all
Programs currently included:
-
coords_hash.x: from input coordinates generate connectivity, canonical ordering, and hash. Run:
./coords_hash.x < input_coords
-
site_hash.x: from input configuration, go through every site, generate local configuration with a spherical cutoff Rcut, generate connectivity and hash of this small local configuration. Run:
./site_hash.x < input_si_tetra
-
distance_tool.x: from two configurations in input, calculate the smallest distance from configuration_1 to configuration_2, permutations included. Run:
./distance_tool.x < input_distance
Configurable files:
-
color_cutoff.dat: file containing information about cutoff for different atomic types when generating the connectivity matrix.
-
rcut.dat: file containing Rcut parameter for constructing smaller local environment