Made bondConnectCheck.f90 work.

The programs in this folder can be used to analyze the

output of simulations using the ReaxFF potentials;

mol_fra.c: analyzes the output of fix reax/bonds

mol_fra.c: reads the output of fix reax/bonds

	   and identifies fragments

   Compile it using a C compiler

   To test, run it with Cutoff.dic and bonds.reax

   Contact: Aidan Thompson

bondConnectCheck.f90: analyzes the output of fix reax/bonds.

bondConnectCheck.f90: reads the output of fix reax/bonds.

   Does not do fragment analysis.

   Compile it using FORTRAN compiler

   To test, run it with bonds.reax

   Contact: Paul Liangliang Huang <lhuang4@ncsu.edu>

!# NCSU

!#

!# This is a program to read the output from 'fix reax/bond', TPRD, Lammps

!# The output is saved into file "bonds.connect", where each image is divided

!# The output is saved into file "bonds.reax", where each image is divided

!# into three parts: 

!# 

!# (1) Head, 7 Lines;

integer id, atype, nb, bd1, bd2, bd3, bd4, mol

double precision bo1, bo2, bo3, bo4, abo, nlp, q

open (unit=10, file='bonds.connect')

open (unit=10, file='bonds.reax')

open (unit=20, file='N129.txt', status='unknown')

open (unit=21, file='N133.txt', status='unknown')

open (unit=30, file='reactionRecord.txt', status='unknown')

!# Make changes accordingly.

image = 2000

image = 1

headline = 7

tailline = 1

natom = 160

natom = 384

do I = 1, image+1