From uucp Fri May 31 17:55 MST 1991
>From sanjuan.wrc.unr.edu!whitbeck  Fri May 31 16:05:43 1991 remote from arizona
Received: from optima.cs.arizona.edu by univers.cs.arizona.edu; Fri, 31 May 91 16:05:43 MST
Received: from equinox.unr.edu by optima.cs.arizona.edu (4.1/15)
	id AA05454; Fri, 31 May 91 16:01:47 MST
Received: from wheeler.wrc.unr.edu (wrc.unr.edu) by equinox.unr.edu (4.1/1.34)
	id AA13564; Fri, 31 May 91 14:58:06 PDT
Received: from sanjuan.wrc.unr.edu 
	by wheeler.wrc.unr.edu (4.1//06-07-88)
	id AA02200; Fri, 31 May 91 14:57:57 PDT
Received: by sanjuan.wrc.unr.edu (4.1/SMI-4.1)
	id AA16071; Fri, 31 May 91 14:57:22 PDT
Date: Fri, 31 May 91 14:57:22 PDT
From: arizona!sanjuan.wrc.unr.edu!whitbeck (Mike Whitbeck)
Message-Id: <9105312157.AA16071@sanjuan.wrc.unr.edu>
To: TTENSFELDT@eagle.wesleyan.edu, aslam@sp63.csrd.uiuc.edu,
        beasockj@lonex.radc.af.mil, bernie@ecr.mu.oz.au, dkent@ucsd.edu,
        dove@cats.ucsc.edu, eczam@clan.nottingham.ac.uk, edwards@cae.wisc.edu,
        emv@poe.aa.ox.com, huang@deakin.oz.au, jkl@osc.edu, jpensar@ra.abo.fi,
        kenr@peabody.iusb.indiana.edu, klemm@msc.edu, klim@gara.une.oz.au,
        look@tansei.cc.u-tokyo.ac.jp, matte@ocf.berkeley.edu,
        mderksen@sci.kun.nl, mgo@inel.gov, mr0183@usma2.usma.edu,
        nanis@llex.ll.mit.edu, pc@kjemi.unit.no, peri@eng.buffalo.edu,
        probert%cs@hub.ucsb.edu, rcruz@paul.rutgers.edu, rupley!local,
        shankar@s1.msi.umn.edu, u883459@tasman.cc.utas.edu.au,
        vlr@uunet.uu.net, water@u.washington.edu, yml0%dixie.dnet@gte.com,
        yos@tasman.cc.utas.edu.au
Subject: updates
Status: R

I will soon send a revised copy of the code to the kekule site.

The main revisions are:
	1. trap more errors
	2. repaired 2 bugs
		a. select/extract misused file handle

do {
fgets(line,3999,Swrite); line[strlen(line)-1] = '\0';
                 ^^^^^^
if ((k = strlen(line)) < 1) break;

should read

do {
fgets(line,3999,params); line[strlen(line)-1] = '\0';
if ((k = strlen(line)) < 1) break;

		b. change all 'float' declarations to 'double' and
		change the corresponding format statements in 
		initial.c  from %e %f to %le %lf 
This has only marginal effect unless you ask for higher accuracy integrations. Program runs faster; so worth the effort.

	3. Added constrained least-squares parameter optimization
The constraint is that k's are required to be non-negative. Optimization is by simplex procedure. 


PLEASE REPORT ANY BUGS PROMPTLY SO THEY MAY MAKE THIS RELEASE!

IF YOU HAVE WRITTEN ANY LITTLE 'TOOLS' TO GO WITH THE PACKAGE
PLEASE TELL US ABOUT THEM. EITHER MAIL TO THIS GROUP OR SEND
MAIL TO ME.


I am having trouble reaching:
vlr@uunet.UU.NET
rupley@joplin.biosci.arizona.edu
If you know either please pass the word!

___________________________________________________________
|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"