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(parent: 70f43d0) | patch
Hold unique_ptr to gmx_ewald_tab_t in forcerec
authorJoe Jordan <ejjordan12@gmail.com>
Mon, 22 Feb 2021 19:00:38 +0000 (19:00 +0000)
committerJoe Jordan <ejjordan12@gmail.com>
Mon, 22 Feb 2021 19:00:38 +0000 (19:00 +0000)
commit8e655583a6fd9bd2c027f4b92b9921dba5ea9fe6
treefca9252e5d07e775bcf42911478c8a85d94f187etree | snapshot
parent70f43d006ed41da846e940a1eb1f5fd4c0ff3f69commit | diff
Hold unique_ptr to gmx_ewald_tab_t in forcerec

Proper constructor and destructor are added. The field eir, which
was anyway recomputed with every call to do_ewald, is removed from
the struct and made local to do_ewald. Since the type cvec is only
used by eir, it is moved to reside in ewald.cpp.
src/gromacs/ewald/ewald.cpp diff | blob | history
src/gromacs/ewald/ewald.h diff | blob | history
src/gromacs/math/gmxcomplex.h diff | blob | history
src/gromacs/mdlib/force.cpp diff | blob | history
src/gromacs/mdlib/forcerec.cpp diff | blob | history
src/gromacs/mdtypes/forcerec.h diff | blob | history
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