| commit | 0a698f1520d4fc93974bf9336a4cd6cf870c68c8 | |
| author | Berk Hess <hess@kth.se> | |
| Tue, 5 Nov 2019 08:41:02 +0000 (5 09:41 +0100) | ||
| committer | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Thu, 7 Nov 2019 15:36:44 +0000 (7 16:36 +0100) | ||
| tree | 5e8fe78ae4ede29dbc01e9682d512a9d03d438a8 | treesnapshot (tar.gz zip) |
| parent | 2d92af684330b033fa2508f3558f138e379a2b42 | commitdiff |
Fix .gro large box writing
Contrary to the format specification in the manual, the box components
in the .gro file were not separated by whitespace when components
(except for the first one) were >= 1000 or <= -100. Now a space is
always printed. This might not match the original GROMOS format,
but most codes reading .gro file assume space separation.
Note formatting of boxes that did have spacing is not changed.
Fixes #3176
Change-Id: I8cfcde98b46550b16b9f6bc299dc0b67454b2437
Contrary to the format specification in the manual, the box components
in the .gro file were not separated by whitespace when components
(except for the first one) were >= 1000 or <= -100. Now a space is
always printed. This might not match the original GROMOS format,
but most codes reading .gro file assume space separation.
Note formatting of boxes that did have spacing is not changed.
Fixes #3176
Change-Id: I8cfcde98b46550b16b9f6bc299dc0b67454b2437
| docs/release-notes/2019/2019.5.rst | diffblobblamehistory | |
| src/gromacs/fileio/groio.cpp | diffblobblamehistory |