Use better data structures in gmx chi
authorMark Abraham <mark.j.abraham@gmail.com>
Thu, 29 Jul 2021 05:57:30 +0000 (07:57 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Sat, 21 Aug 2021 05:22:51 +0000 (07:22 +0200)
commit5519db306dea80d234fd75ea81cccd87d323070c
tree724584581596c1e30da949ec959c393cfda7d64e
parent52e2bd596dc1f470cfd2835714e1f278237e8f8a
Use better data structures in gmx chi

This removes part of the dependency of gmx chi histogramming from
ResidueType handling, which will permit changes to the latter that
will benefit both grompp and pdb2gmx

Replaced vectors that needed a stable numerical index to look up a
residue name with a map that uses the residue name to do the look up.

Removed capabilities of ResidueType that are no longer used.
src/gromacs/gmxana/dlist.cpp
src/gromacs/gmxana/gmx_chi.cpp
src/gromacs/gmxana/gstat.h
src/gromacs/topology/residuetypes.cpp
src/gromacs/topology/residuetypes.h