GitLab

correct list of modules (the existing list was for the ParmEd implementation
which separated out the OpenMM integration so not having it was not fatal).

Add a test case and example for running with CHARMM files.

Currently gives exactly the same energy as the same files passed through chamber
(which, in turn, was validated to machine precision against CHARMM itself).

A previous commit had changed OpenMM_headers.i to OpenMMSwigHeaders.i without changing the corresponding include statement in OpenMM.i.

from all .cpp and .h files.

Install SWIG interface definition to the include directory, so outside plugins can use it when building their Python APIs

Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to prevent hangs with bad structures.

'const char*' by passing it straight to the std::string constructor rather than
through a reinterpret_cast.  This solves segfaults when trying to use the OpenMM
C-API (which is auto-generated from the generate*Wrappers.py scripts) when used
with gcc/g++.  clang and clang++ seem to accept this (perhaps why it was not
caught before).

After these changes, the OpenMM-Tinker binding works again with the current git
version of OpenMM.

Added catch for zinc.

Added catch for zinc.

Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.