[AMBER-Developers] Duplicate subroutines in protonate

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Wed, 10 Feb 2010 16:23:38 -0500

Hi all,

Another error that came up while I was compiling with warnings was an
ifort complaint that stemmed from protonate/gwh.f. The actual complaint
was that an argument ("chrg") was missing from calls to pdbatm. On
inspection, it turned out that there are two different "pdbatm"
subroutines within files in the protonate directory: one in pdbatm.f,
and the other in pol_h.f. They take slightly different arguments, hence
the Fortran compiler got confused and gave up.

When I tried to unravel this problem, I found that the subroutines
pdbatm, pdbin and pdbout are found in pdbatm.f and in pol_h.f, and that
there are various differences between them but on the whole the code
appears to be duplicated. Also, there are some oddities: for example,
the version of the pdbout routine in pdbatm.f contains support for
charges, but there don't seem to be any charges provided from gwh.f;
while pol_h.f seems to do charges, but doesn't support the PDBQ format.

Is an appropriate response here to try to combine the two sets of
functions, say into a module, or to swap bits of code around so the PDBQ
format is associated with charges and the PDB with their absence? Or a
third solution I haven't thought of yet?


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Received on Wed Feb 10 2010 - 13:30:02 PST
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