- Apr 30, 2018
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Giovanni Bussi authored
Changed so that start()/stop()/pause() return *this. This allows things like sw.start().stop() Stopwatch can be initialized with the reference to a log. In this case, it logs itself at destruction, provided the log is open. Added Stopwatch::Handler class It allows writing exception safe stopwatches which automatically stop when an exception is caught. Removed unnecessary start/stop in PlumedMain constructor. Simplified interface: Use default arguments instead of multiple functions.
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- Apr 26, 2018
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Giovanni Bussi authored
Notice that files are closed on destructor anyway.
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- Apr 20, 2018
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carlocamilloni authored
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- Apr 18, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni authored
Fixes #357
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- Apr 16, 2018
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Giovanni Bussi authored
Moved __DATE__ and __TIME__ to config/Config.cpp
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Giovanni Bussi authored
Naming is now consistent with other functions such as getGlobalForces, modifyGlobalVirial, etc
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Giovanni Bussi authored
See #357. The whole code, including optional modules, correctly compiles indicating that this function was used in a single place. In case some foreign code uses getPosition(AtomNumber), after this update the compilation will fail (and will not just produce incorrect results). So I think this change can be merged safely.
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Apr 12, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
Using c++11 to have constructors of generic size.
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- Apr 11, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Apr 10, 2018
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Giovanni Bussi authored
Two types of optimization implemented: 1. Tensor is used instead of Matrix. This allows avoiding the extra allocations required in Matrix to setup the workspace, since the needed space is now on the stack rather than on the heap 2. When align==displace, only lower eigenvalue is computed. Overall, these changes result in a 5-10% speedup of rt46 on my mac
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Giovanni Bussi authored
I used Tensor/Vector operations now
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Giovanni Bussi authored
Notice that one can provide an evec matrix with less rows. In this case, the lower eigenvalues will be found. In addition, temporary data is on the stack (array) rather than on the heap (vector), making it faster for small matrices.
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- Apr 09, 2018
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Giovanni Bussi authored
see 7a72bc37
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Giovanni Bussi authored
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Giovanni Bussi authored
Using completion the config.sh script is called during compilation. This fix avoids problems when cltools is compiled before config
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- Apr 06, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
One could just use a plain object in these cases (no pointer) but I did the minimal change to remove the delete statement.
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carlocamilloni authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Apr 05, 2018
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Giovanni Bussi authored
This reverts commit d190c105.
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Giovanni Bussi authored
This reverts commit 40099475.
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Giovanni Bussi authored
This reverts commit 14eb6054.
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Giovanni Bussi authored
This reverts commit 8e6a72aa.
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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