Partial conversion of gmx msd to std::vector
authorKevin Boyd <kevin.boyd@uconn.edu>
Sun, 7 Oct 2018 16:05:32 +0000 (12:05 -0400)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 14 Jan 2019 14:21:17 +0000 (15:21 +0100)
commita2833204d1227efa63eed022c1ae8d8ca6db4c62
tree362668f374df0642d7231388a0e0d47d49e5594f
parent289868dae16996747c84afd960f6fe2fa2b11dd9
Partial conversion of gmx msd to std::vector

Changed raw arrays in the primary struct to vector,
with the exception of Matrix - an STL friendly version
of this is still in the gerrit pipeline

refs #2368

Change-Id: Ic41e6a1f78d53c2d5134e5831536a714b0a38a5b
src/gromacs/gmxana/gmx_msd.cpp
src/gromacs/gmxana/tests/refdata/MsdMolTest_diffMolMassWeighted.xml
src/gromacs/gmxana/tests/refdata/MsdMolTest_diffMolNonMassWeighted.xml
src/gromacs/gmxana/tests/refdata/MsdMolTest_diffMolSelected.xml