P R O G R A M     F U L L E R E N E

      A PROGRAM FOR TOPOLOGICAL ANALYSIS OF FULLERENES
The program creates cartesian coordinates for fullerenes isomers
    and performs a topological/graph theoretical analysis.
    The results can be used for plotting fullerene graphs
  (Schlegel diagrams) and 3D structures, and as a starting 
       point for further quantum theoretical treatment. 

--> See Manual/UserManual.pdf for input instructions and copyright message. Report all problems back to us (emails are provided in the user manual).

R U N N I N G T H E P R O G R A M:

The program is LINUX/UNIX based and works fine with gfortran and gc compilers You need to use the Makefile included in fullerene.zip. Simply type make. The executable "fullerene" runs on a mac intel as: ./fullerene out If you type make tests it runs all the input jobs and puts them into *.out If you type make clean all the object files are deleted If you type make distclean all the object files are deleted + more It currently compiles in a 64 bit version, but you can change to 32 bits in the Makefile if necessary All fortran files are in the directory source All C-files are in the directory libgraph All database files are in the directory database

F U L L E R E N E I S O M E R D A T A B A S E

A database is provided for general isomers up tp C150 and for IPR isomers up to C200. The database files need to be moved into the right folders called

fullerene/database/All fullerene/database/IPR fullerene/database/Yoshida fullerene/database/HOG

They need to be unzipped before use (gunzip). The files in the folders All and IPR contain the ring spiral pentagon indices. The numbering scheme is canonical as chosen in the book by Fowler and Manolopoulus (Atlas of Fullerenes), that is each isomer in the books appendix can be constructed easily from the database.