| commit | 7505e882a4a0f7f7469acbaf3a74a32cc534ff0d | |
| author | Pascal Merz <pascal.merz@me.com> | |
| Tue, 17 Sep 2019 03:05:30 +0000 (16 21:05 -0600) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Tue, 17 Sep 2019 06:47:54 +0000 (17 08:47 +0200) | ||
| tree | 0a93edff6c2a9f34f7351fcfbe12a108b95a1f10 | treesnapshot (tar.gz zip) |
| parent | 2b4b14c9a7fe5dd88dbd3855c6f38d323a03267e | commitdiff |
Fix force element
As FEP is currently turned off for the modular simulator, the force
element was using an empty ArrayRef as an argument for the lambda
vector in the call to the legacy do_force(). Further tests revealed,
however, that some force calculations use the lambda vector without
checking if FEP is needed. To avoid problems related to this, an
allocated array is used. Note that this change gets superseeded
by Iee12697a, so this is just a temporary fix.
Change-Id: Ibd09e83a8ee61f6da8c7f6ab8989777218407d94
As FEP is currently turned off for the modular simulator, the force
element was using an empty ArrayRef as an argument for the lambda
vector in the call to the legacy do_force(). Further tests revealed,
however, that some force calculations use the lambda vector without
checking if FEP is needed. To avoid problems related to this, an
allocated array is used. Note that this change gets superseeded
by Iee12697a, so this is just a temporary fix.
Change-Id: Ibd09e83a8ee61f6da8c7f6ab8989777218407d94
| src/gromacs/modularsimulator/forceelement.cpp | diffblobblamehistory | |
| src/gromacs/modularsimulator/forceelement.h | diffblobblamehistory |