Use more std::vector for solvate/insert-molecules
commit5bc2c01705c2c45135b2958ed03fe03c4c2e39ae
authorTeemu Murtola <teemu.murtola@gmail.com>
Fri, 2 Oct 2015 18:06:21 +0000 (2 21:06 +0300)
committerTeemu Murtola <teemu.murtola@gmail.com>
Sat, 3 Oct 2015 14:25:11 +0000 (3 16:25 +0200)
tree9b8f30b5fc4c1a81630c9bd135fb21320afc795c
parentb484ce9d929fae9dc315ecdee9275cb42e5ddd99
Use more std::vector for solvate/insert-molecules

Use std::vector<RVec> for coordinate and velocity arrays in gmx solvate
and gmx insert-molecules, simplifying memory management.

Change-Id: Id5e5fe221a709114cb62f6f3d2bdc2cd4c24fca3
src/gromacs/gmxpreprocess/insert-molecules.cpp
src/gromacs/gmxpreprocess/read-conformation.cpp
src/gromacs/gmxpreprocess/read-conformation.h
src/gromacs/gmxpreprocess/solvate.cpp
src/gromacs/topology/atomsbuilder.cpp
src/gromacs/topology/atomsbuilder.h