| commit | 28806b6e7960fdd9678abc79db74159283d3e7c1 | |
| author | Berk Hess <hess@kth.se> | |
| Tue, 16 Apr 2019 14:19:01 +0000 (16 16:19 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Thu, 18 Apr 2019 15:18:16 +0000 (18 17:18 +0200) | ||
| tree | 083ba6bb613abc3bb63365883d8c292c37d7b2d6 | treesnapshot (tar.gz zip) |
| parent | ed7946e228504406b01c7afd315ad3a13529cc5c | commitdiff |
Remove charge groups from domdec and localtop
Code explicitly handling charge groups has been removed in the domdec
module. Removed the charge groups from gmx_localtop_t.
Changed cginfo in forcerec to std::vector, which propagates into
the nbnxm module.
Parts of the TPI code are now commented out until reimplemented.
Change-Id: I9d3bffe26e34ebbb8e31ef97a9a7f1e0bea92306
Todo: Change naming from charge group to atom.
Todo: Remove duplicate counters for atoms and charge groups.
Code explicitly handling charge groups has been removed in the domdec
module. Removed the charge groups from gmx_localtop_t.
Changed cginfo in forcerec to std::vector, which propagates into
the nbnxm module.
Parts of the TPI code are now commented out until reimplemented.
Change-Id: I9d3bffe26e34ebbb8e31ef97a9a7f1e0bea92306
Todo: Change naming from charge group to atom.
Todo: Remove duplicate counters for atoms and charge groups.
28 files changed: