Dear Developers,
Nice to see all that came to the meeting at Stony Brook,
Many thanks to Carlos!!!
Here is a bit of code that is clearly problematic wrt ierr variable.
The intended check shows that there
is code missing that would have set ierr to something, I think.
I am going to delete the ierr stuff, but if someone knows whether it
needs to be there with whatever would have set it, please inform.
On IBM/AIX/mpxlf90_r, ierr is 1 sometimes, and causes the rdc/dip test to
bomb in a way that has taken me a ridiculous amount of time to debug.
THanks,
Mike
src/sander/align.f
!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
!+ [Enter a one-line description of subroutine alignread here]
subroutine alignread(natom,x)
implicit none
integer natom
_REAL_ x(*)
# include "nmr.h"
# include "files.h"
# include "md.h"
character(len=80) line
logical freezemol
integer ierr, iin, ifind, i, iof
namelist /align/ ndip, id, jd, dobsu, dobsl, dataset, &
num_datasets, s11,s22,s12,s13,s23,dcut,gigj,dij,dwt, &
freezemol
! If restraint input has been redirected, open the appropriate file
call amopen(37,redir(8)(1:iredir(8)),'O','F','R')
iin = 37
write(6,10) redir(8)(1:iredir(8))
10 format(' Alignment info will be read from file: ',a)
if (ierr == 1) call mexit(6,1)
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Physical mail: Dr. Michael F. Crowley
Department of Molecular Biology, TPC6
The Scripps Research Institute
10550 North Torrey Pines Road
La Jolla, California 92037
Electronic mail: crowley.scripps.edu
Telephone: 858/784-9290
Fax: 858/784-8688
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Received on Wed Apr 05 2006 - 23:50:00 PDT
