Yes, initially I had been including the *DS.h files in mdgx.h, and
creating a subfolder of ${AMBERHOME}/include/ to hold them, but I was
discouraged from this approach. I am trying to implement Gerald's idea,
which I think I like the best for its ability to define preprocessor
macros to selectively add or remove structs. I am wrestling with
/bin/ucpp to try and figure out how to transmit the pathing information
and definitions.
The wrapper and API are slated for distribution with AmberTools. It will
be hooked into NAB at some point to permit periodic simulations in that
code. Hopefully the topology reader, force calculators, and some of the
other functions will also be of use to developers and our userbase, who
may want to write their own in-house programs.
Dave
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Received on Mon Apr 29 2013 - 15:00:03 PDT
