Code

Optimize the fit gradients#729

Code

Merged

giacomofiorin merged 9 commits intoColvars:masterColvars/colvars:masterfrom HanatoK:optimize_fit_gradientsHanatoK/colvars:optimize_fit_gradientsCopy head branch name to clipboardNov 13, 2024

+176-148

Commits

Commits on Nov 12, 2024

• Optimize the fit-gradient calculation by saving the unrotated frame

  

  HanatoK

  authored and

  jhenin

  committed
  3cdc4e0

• Minor optimizations

  

  HanatoK

  authored and

  jhenin

  committed
  37931ed

• Determine dl, dq or ds by compile-time template options

  

  HanatoK

  authored and

  jhenin

  committed
  1dd856b

• Only call calc_fit_gradients when atom groups have explicit gradients

  

  HanatoK

  authored and

  jhenin

  committed
  47371aa

• Workaround for the MSVC compiler

  

  HanatoK

  authored and

  jhenin

  committed
  37c0b61

• refactor: use __restrict instead of __restrict__

  Show description for a79935d
  

  HanatoK

  authored and

  jhenin

  committed
  a79935d

• Use the same trick for __restrict as LAMMPS

  Show description for e126a00
  

  HanatoK

  authored and

  jhenin

  committed
  e126a00

• chore: improve the docs of the calculation of fit gradients

  

  HanatoK

  authored and

  jhenin

  committed
  832e10c

• Cosmetic changes

  jhenin

  committed
  8e0b9a2