Dear all,
FYI: I added some of the latest CODATA recommended values for physical constants [Mohr, Taylor, Newell, Rev. Mod. Phys. 80 (2008) 633-730] to the module constants. I am using these only with the interface to external QM packages for conversion of atomic units to Angstrom and kcal/mol. The parameters have names CODATA08_AU_TO_KCAL etc.
On a different note, we now have 3 copies of constants.f in AMBER:
$AMBERHOME/AmberTools/src/sqm/constants.f
$AMBERHOME/AmberTools/src/rism/constants.f
$AMBERHOME/src/sander/constants.f
This (together with the way Fortran modules are handled at present in AMBER) is a recipe for disaster. All three files need to be in sync. I believe that anything which is shared among different programs or libraries should reside in one common place. Two questions:
1)
Is this what $AMBERHOME/AmberTools/src/lib was intended for? If yes, the subdirectory name "lib" is misleading here since we are using this to put our object libraries in. Maybe this should be renamed to something like "util" which would make it a good place to move constants.f to?
2)
Is there any reason for copying Fortran module files around instead of adding the corresponding directory to the module search path (-J for gfortran and -module for ifort)?
All the best,
Andy
--
Dr. Andreas W. Goetz
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Tue May 17 2011 - 19:30:02 PDT
