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  1. Feb 10, 2012
  2. Feb 09, 2012
  3. Feb 06, 2012
    • Giovanni Bussi's avatar
      Template version of vector and Tensor · e6d091b4
      Giovanni Bussi authored
      It allows to declare vectors (tensors) of arbitrary
      size N (NxM). The difference wrt Matrix and std::vector
      is that dimensions should be declared at compilation time.
      This allows to save the storage of extra information
      (useful for small 3 or 3x3 objects) and to optimize the code.
      
      To improve the performance, I used a single n*m array
      for Tensors (instead of a [n][m] array). However,
      the external interface is untouched.
      
      Finally, I defined some typedefs to simplify usage:
      Vector (for 3d, so as to maintain compatibility with the rest of plumed)
      Tensor (for 3x3d, so as to maintain compatibility with the rest of plumed)
      
      From the tests that I performed, there is no visible overhead
      when compared with the older (fixed 3 or 3x3) vector/tensor.
      e6d091b4
    • Giovanni Bussi's avatar
      Fixed warning · 4cfbef8f
      Giovanni Bussi authored
      inline function used before definition
      4cfbef8f
    • Giovanni Bussi's avatar
      Fixed bug in a still unused function · 905eba57
      Giovanni Bussi authored
      905eba57
    • Giovanni Bussi's avatar
      Fixed problem with non-case-sensitive filesystems · 9ea00d62
      Giovanni Bussi authored
      Both file "forces" and "FORCES" were written, causing a stupid
      problem on the mac. Moved "FORCES" to "ff" and added it to the regtest.
      
      Probably we should better handle these cases and give an error...
      9ea00d62
    • Giovanni Bussi's avatar
      Fixed regtest for rmsd · b0b94156
      Giovanni Bussi authored
      Weights (align/displace) where set to zero. Now they are set to one.
      b0b94156
    • Giovanni Bussi's avatar
      Fixed reference · 0d5e1b18
      Giovanni Bussi authored
      I cannot understand why, but apparently there was a micture of COLVAR
      and forces in the forces.reference file... Fixed now.
      0d5e1b18
    • Giovanni Bussi's avatar
      Added FMT to DUMPDERIVATIVES · 06f00e03
      Giovanni Bussi authored
      I had a problem with regtest rt6, probably due to numerical errors
      on numerical derivatives. I added the possibility of specifying the format
      in DUMPDERIVATIVES so that we can print just a few digits in the regtests.
      As a default, I leave the "accurate" choice %15.10f.
      06f00e03
  4. Feb 03, 2012
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