| commit | b6a7c3272a243b0b00f050612bb940f78e973729 | |
| author | Teemu Murtola <teemu.murtola@gmail.com> | |
| Mon, 29 Apr 2013 03:35:41 +0000 (29 06:35 +0300) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Thu, 25 Jul 2013 06:26:13 +0000 (25 08:26 +0200) | ||
| tree | a361a25e2f36cf5a3259c4968c439fac7adcd565 | treesnapshot (tar.gz zip) |
| parent | e03f582b723f97fee18c975cb92de0060c1c30fb | commitdiff |
Add unit tests for selection position calculation.
Add unit tests for most functionality of poscalc.*. These tests also
cover centerofmass.*.
Fixed two issues:
- POS_MASKONLY calculations had an inconsistent group set in the output
positions (which was visible in the selection interface, returning
incorrect set of atoms for the selection).
- Force calculation was incorrect.
These do not affect g_select, so only fixed for 5.0.
Part of #651, related to #1221.
Change-Id: I4dc6475f53fb3b1559bae9296f8c9f3e6dd14bf7
Add unit tests for most functionality of poscalc.*. These tests also
cover centerofmass.*.
Fixed two issues:
- POS_MASKONLY calculations had an inconsistent group set in the output
positions (which was visible in the selection interface, returning
incorrect set of atoms for the selection).
- Force calculation was incorrect.
These do not affect g_select, so only fixed for 5.0.
Part of #651, related to #1221.
Change-Id: I4dc6475f53fb3b1559bae9296f8c9f3e6dd14bf7
18 files changed: