Slight improvements to GPU update/constraints initialization
authorArtem Zhmurov <zhmurov@gmail.com>
Fri, 27 Sep 2019 11:58:40 +0000 (13:58 +0200)
committerArtem Zhmurov <zhmurov@gmail.com>
Fri, 27 Sep 2019 20:45:24 +0000 (22:45 +0200)
commit5e9f87e47fee451ca3dc886c6b82c400da503153
treed81ad17d736c918a2a14a721e402bce3b0e098dd
parent7e13e40b0ebef524cd0c70fcc58f661f55df1b4c
Slight improvements to GPU update/constraints initialization

1. Assertions are updated to better correspond to the supported
   conditions.
2. The message in the log now depends on whether or not there are
   constraints in the system.
3. Redundant set(...)/setPbc(...) before the MD loop removed.

The getter for the total number of constraints is also added to
the Constraints class.

TODO: The assertions can be removed once the supported
      functionality is expanded.

Change-Id: I96e2b993f79cf721f7aa48b9af0eab6500c593ba
src/gromacs/mdlib/constr.cpp
src/gromacs/mdlib/constr.h
src/gromacs/mdrun/md.cpp