Task #2368
update implementation of gmx msd
Status:
New
Priority:
Normal
Assignee:

Category:
analysis tools
Target version:

Difficulty:
uncategorized
Description
In particular, corr_loop() does some strangely constructed vector resizes that can provoke warnings (e.g. with gcc 7.2 on power8):
[566/1386] Building CXX object src/groma...iles/libgromacs.dir/gmxana/gmx_msd.cpp.o ../src/gromacs/gmxana/gmx_msd.cpp: In function ‘int gmx_msd(int, char**)’: ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow] for (j = maxframes10; j < maxframes; j++) ~~^~~~~~~~~~~ ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow] ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow] ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow] ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow] ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow] ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow] ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow] ../src/gromacs/gmxana/gmx_msd.cpp:758:42: warning: assuming signed overflow does not occur when assuming that (X + c) < X is always false [Wstrictoverflow]
Some small helper structs and std::vector will make that code a lot more comprehensible to everyone