Introduction

SIMPL designed to structural analysis of computer simulated materials.
The program utilizes radical tessellation method, however CNA (common
neighbor analysis) is also implemented. Radical polyhedron is a minimal
polyhedron  whose faces are sets of such points that distances from the
points to tangents points of two neighboring atomic spheres are equal.
In general the structural analysis is performed in three stages. 
In the first step, mutually dual radical polyhedra and radical 
simplices networks are constructed. Each radical polyhedra diagram 
constructed for any sample contains some excess information concerning 
thermal motion or other meaningless fluctuations of atomic position. 
Thus, in the second  stage, the networks are contracted in order to clean
the structure  from the effects of these fluctuations. The contraction of
faces and edges of the polyhedra simply changes the category of neighbor. 
For instance in hcp structure, the contraction algorithm allows one to
separate the direct and the degenerate neighbors, what makes for
example local order recognition possible. After construction and
contraction the resulted radical polyhedra and radical simplices 
networks can be put into further analysis using implemented
capabilities of SIMPL or simply exported to an external file. The
analysis can be performed in many various ways which depend on particular
questions one asks. In order to make SIMPL as flexible as possible
it has been designed as commands interpreter. 
For more information refer to manual


How to compile and run simpl

Change directory to src, 
edit Makefile 
make


How to run

Create file simpl.ini containing all commands and directives and
run simpl. Refer to manual for more information. In run1 and run2
are examples described in manual.



Robert Laskowski (rolask@mif.pg.gda.pl) 

