Note that address of Mike Whitbeck changed. It is now:
whitbeck1@llnl.gov or whitbeck1@popcorn.llnl.gov
--------------------------------

This is release 2 of a chemical kinetics reaction 
simulator.

This version facilitates modeling chemical reaction kinetics 
				AND
can fit model parameters (k's) using experimental data.


the integrater is in lsoda-dir
	go there and make libq.a
	put libq.a in ~/libs/libq.a
	where ~ is your home (root) directory

the simulator is in react/src
	go there and make react select extract

install the executables wherever 
test files are in react/test


enjoy!

/*
The permission is granted to use the software as is and redistribute it in
its original and complete form. If you find this program useful and publish
results obtained by it, please cite the program as:
Michael Whitbeck, Desert Research Institute, 1991, "REACT - Program to solve
kinetic equations for chemical systems". Version 2.00, this code is
available from the authors or from Dr. Whitbeck.
*/

From whitbeck@sanjuan.wrc.unr.edu Tue Jul 23 18:05:52 1991
Date: Tue, 23 Jul 91 14:55:38 PDT
From: whitbeck@sanjuan.wrc.unr.edu (Mike Whitbeck)
Message-Id: <9107232155.AA01708@sanjuan.wrc.unr.edu>
To: jkl@ccl.net
Subject: compilation of react2 under SCO/gcc ?
Status: R

Dan Ellison  at
- 
/============================================================================\
+ Dan Ellison, Network Admin	- internet: dan@dribble.c-mols.siu.edu 	     +
+ Molecular Science Program	- UUCP:     uunet!dribble.c-mols.siu.edu!dan +
+ Southern Illinois University 	- FAX:      (618) 453-6408                   +
+ Carbondale, IL  62901		- PHONE:    (618) 453-7321		     +
\============================================================================/


reports trouble in running react2 on an SCO UNIX box:

"  I am attempting to run the react 2.0 program on an SCO
UNIX box.  I have tried using standard cc as well as gcc 1.40 to compile the
code and I get the same results with either.  The results are a floating
point exception error with a core dump.  An sdb session reveals:

0x7bd9 in correction:1769:             savf[i] = h * savf[i] - yp1[i];

as the offending line.  Any ideas as to what could be causing this?  Any
help greatly appreciated."

The line in question is in the lsoda integrator (lsoda.c).


I recompiled react2/lsoda using gcc and had no problems (other than a 
warning about \) escale unknown ... in rxnparse.c) so I don't think it is
a problem with gcc.

Anyone else outhere using an SCO got any ideas, tips, experience to share?
Please contact Dan directly and copy to me if you have a fix.


Thanks!
___________________________________________________________
|Mike Whitbeck             | whitbeck@unssun.unr.edu      |
|Desert Research Inst.     | whitbeck@wheeler.wrc.unr.edu |
|POB 60220                 | whitbeck@sanjuan.UUCP        |
|RENO, NV 89506            | 702-673-7348                 |
|__________________________|______________________________|

All academics have the potential for being insatiable...
but the chemists are the most expensive and insatiable among the
expensive and insatiable. - J. Martin in "To Rise Above Principle"