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(parent: 9c7f3b6) | patch
Avoid expensive atom-type lookups in grompp
authorMark Abraham <mark.j.abraham@gmail.com>
Sat, 7 Aug 2021 14:38:20 +0000 (14:38 +0000)
committerAndrey Alekseenko <al42and@gmail.com>
Sat, 7 Aug 2021 14:38:20 +0000 (14:38 +0000)
commit35c238243737c4c902824a6916784b72cced6c98
tree1dc1031d0f0e0378238e426c43cb0e24ac4690f4tree | snapshot
parent9c7f3b678e1d182beb9c80002cfd5dfb30211f40commit | diff
Avoid expensive atom-type lookups in grompp

For each dihedral interaction for which parameters needed to be looked
up, many non-inline function calls were made to see if dihedral types
matched. Instead they are now compared as two ranges with std::equal.
src/gromacs/gmxpreprocess/toppush.cpp diff | blob | history
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