Use better data structure to implement ResidueType
authorMark Abraham <mark.j.abraham@gmail.com>
Wed, 1 Sep 2021 07:39:10 +0000 (07:39 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 1 Sep 2021 07:39:10 +0000 (07:39 +0000)
commit17ff48f01ac6e66f91e593038a9944ab9d94e281
treeb6a819a4c131f9b41b53bf67d0c7f6dc46c1544f
parent612a3f43773a0adbc9e86ab1acef48e5f470beb7
Use better data structure to implement ResidueType

Now insertions and lookups occur in constant time, rather than linear
time. This greatly improves the many lookups needed in grompp to
build the ndx file.

Renamed entry field as entries, which works better for naming a
container.
14 files changed:
src/gromacs/fileio/pdbio.cpp
src/gromacs/gmxana/dlist.cpp
src/gromacs/gmxana/gmx_chi.cpp
src/gromacs/gmxana/gstat.h
src/gromacs/gmxpreprocess/gen_vsite.cpp
src/gromacs/gmxpreprocess/pdb2gmx.cpp
src/gromacs/gmxpreprocess/pdb2top.cpp
src/gromacs/gmxpreprocess/xlate.cpp
src/gromacs/gmxpreprocess/xlate.h
src/gromacs/topology/atomprop.cpp
src/gromacs/topology/atomprop.h
src/gromacs/topology/index.cpp
src/gromacs/topology/residuetypes.cpp
src/gromacs/topology/residuetypes.h