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-- For greater security, I support S/MIME encryption. Sent from my iPhone On 31/05/2011, at 12:15 PM, istvan.kolossvary.hu wrote: > Hi Ben, > > I was just wondering if this issue had been resolved? > > Thanks, > > Istvan > > > Quoting istvan.kolossvary.hu: > >> Hi Ben, >> >>> I believe that's not true. In sander, there's a CASE statement that >>> sends the code down one path if the value is DONE; another if the >>> value is CALCENRG, CALCGRAD or CALCBOTH; a third if the value is >>> CALCENRG_NEWNBL, CALCGRAD_NEWNBL or CALCBOTH_NEWNBL; and a fourth if >>> the value is CALCENRG_OLDNBL, CALCGRAD_OLDNBL or CALCBOTH_OLDNBL. (A >>> fifth option, the "default", triggers an ASSERT.) >> >> This might be something new, I must remember an older version, but >> then this should be fine. >> >>> Have you any thoughts on my other question, specifically: under what >>> conditions are the lines starting "MIN:" printed out in xminC.c >>> (assuming the appropriate verbosity is turned on)? I want to be able >>> to capture the coordinates at those points - where a minimisation >>> iteration is recorded. >> >> If I understand your question correctly the answer is that "MIN: " >> lines are printed at each and every minimization step, at the end of >> line minimization and at that point the gradient is called with NEWNBL. >> >> Thanks, >> >> Istvan >> >> >> _______________________________________________ >> AMBER-Developers mailing list >> AMBER-Developers.ambermd.org >> http://lists.ambermd.org/mailman/listinfo/amber-developers >> > > > > > _______________________________________________ > AMBER-Developers mailing list > AMBER-Developers.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber-developers _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Tue May 31 2011 - 20:30:02 PDT