Make essential dynamics a C++ type.
commit086192e00666865d0f43fbf440b626a098debb86
authorChristian Blau <cblau@gwdg.de>
Mon, 6 Aug 2018 15:18:02 +0000 (6 17:18 +0200)
committerChristian Blau <cblau@gwdg.de>
Wed, 8 Aug 2018 12:08:42 +0000 (8 14:08 +0200)
tree74c6b6a4ae23a2088daebc2e4dabc02bb7b6be9e
parent1c6639f0636d2ffc3d665686756d77227c8ae6d1
Make essential dynamics a C++ type.

Confer also the reform of the rotational pull data, Ic03919f68c, for the
conversion strategy for gmx_edsam.

Part of #2590

Change-Id: Iece42512a8c5222d86ab8545ce2fc12aa1c6ffc7
src/gromacs/essentialdynamics/edsam.cpp
src/gromacs/essentialdynamics/edsam.h
src/gromacs/mdlib/constr.cpp
src/gromacs/mdrun/md.cpp