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  1. Apr 30, 2018
    • Giovanni Bussi's avatar
      Improved StopWatch class · e558166d
      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.
      e558166d
  2. Apr 26, 2018
  3. Apr 20, 2018
  4. Apr 18, 2018
  5. Apr 16, 2018
  6. Apr 12, 2018
  7. Apr 11, 2018
  8. Apr 10, 2018
    • Giovanni Bussi's avatar
      Optimization of RMSD calculation · 1538d01b
      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
      1538d01b
    • Giovanni Bussi's avatar
      Small cleanup of Gyration · ad1b894d
      Giovanni Bussi authored
      I used Tensor/Vector operations now
      ad1b894d
    • Giovanni Bussi's avatar
      Added possibility to diagonalize Tensor · 7f9c31af
      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.
      7f9c31af
  9. Apr 09, 2018
  10. Apr 06, 2018
  11. Apr 05, 2018
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