| commit | 635eb138152e351d7bdaeb2575c8cddae8ec5f78 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 2 Jun 2017 08:35:16 +0000 (2 10:35 +0200) | ||
| committer | Kasson <kasson@gmail.com> | |
| Wed, 7 Jun 2017 16:44:51 +0000 (7 18:44 +0200) | ||
| tree | 633368775156029884880778307110b252dc9096 | treesnapshot (tar.gz zip) |
| parent | cd6b63dbe65fd262a1732ee3a1ff38b2be0018a7 | commitdiff |
Avoid grompp charge warning with rounding
Even though the grompp total charge check uses double for summation,
there are rounding errors for each charge when charges are stored
in single precision. Now the charge check rounds the net charge of
molecules to integer when the difference is less than the maximum
possible sum of charge rounding errors.
Fixes #2192.
Change-Id: I4e24620ed4ff0901b297db4689e75f0befd23944
Even though the grompp total charge check uses double for summation,
there are rounding errors for each charge when charges are stored
in single precision. Now the charge check rounds the net charge of
molecules to integer when the difference is less than the maximum
possible sum of charge rounding errors.
Fixes #2192.
Change-Id: I4e24620ed4ff0901b297db4689e75f0befd23944
| src/gromacs/gmxpreprocess/topio.cpp | diffblobblamehistory |