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.gitignore
.gitignore
 
 
Makefile
Makefile
 
 
README.md
README.md
 
 
atom.cpp
atom.cpp
 
 
atom.h
atom.h
 
 
avedist_prop.cpp
avedist_prop.cpp
 
 
bgf.cpp
bgf.cpp
 
 
bhatia.cpp
bhatia.cpp
 
 
bonds.cpp
bonds.cpp
 
 
cnacnp.cpp
cnacnp.cpp
 
 
common_neig.cpp
common_neig.cpp
 
 
common_neig.h
common_neig.h
 
 
comp_rmsd.cpp
comp_rmsd.cpp
 
 
connectivity.cpp
connectivity.cpp
 
 
count.cpp
count.cpp
 
 
csro.cpp
csro.cpp
 
 
driver.cpp
driver.cpp
 
 
driver.h
driver.h
 
 
elements.cpp
elements.cpp
 
 
elements.h
elements.h
 
 
entropy.cpp
entropy.cpp
 
 
feff.cpp
feff.cpp
 
 
global.h
global.h
 
 
heredity.cpp
heredity.cpp
 
 
honeycutt.cpp
honeycutt.cpp
 
 
input.cpp
input.cpp
 
 
input.h
input.h
 
 
main.cpp
main.cpp
 
 
memory.cpp
memory.cpp
 
 
memory.h
memory.h
 
 
msd.cpp
msd.cpp
 
 
neighbor.cpp
neighbor.cpp
 
 
output.cpp
output.cpp
 
 
paircorr.cpp
paircorr.cpp
 
 
prop_pc.cpp
prop_pc.cpp
 
 
ql.cpp
ql.cpp
 
 
radial.cpp
radial.cpp
 
 
random.cpp
random.cpp
 
 
random.h
random.h
 
 
rmsd.cpp
rmsd.cpp
 
 
rmsd.h
rmsd.h
 
 
run.sh
run.sh
 
 
spatial.cpp
spatial.cpp
 
 
spherical.cpp
spherical.cpp
 
 
spherical.h
spherical.h
 
 
strfac.cpp
strfac.cpp
 
 
timer.cpp
timer.cpp
 
 
timer.h
timer.h
 
 
unwrap.cpp
unwrap.cpp
 
 
version.h
version.h
 
 
voro.cpp
voro.cpp
 
 

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DumpAna

Code to analyse the atom style dump file from LAMMPS. It relies heavily on the voro++ code to determine the nearest neighbors, but for most functions, neighbors can also be defined based on cutoff distances. For a complete function of this code, please check by:

dumpana -h

The dump file from LAMMPS must contain atomic id, type, and positions (in either cartesian or fractional). The code is driven by menu, and therefore no manual is provided.

For compilation, the following libraries are needed:

  1. voro++ (https://math.lbl.gov/voro++/)
  2. gsl (https://www.gnu.org/software/gsl/)

One should have these libraries installed before compilation and set the correct path to them in the Makefile.

Once compiled, one can run this code as:

dumpana [options] file

where options will change some of the performance of the code, and file should be the file name of the LAMMPS dump file. For available options or help, please run:

dumpana -h

Any bug found, please report to [email protected], thanks.

(R) LT Kong 2022 [email protected]

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