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Cache group definitions that come from PDB files #599

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giacomofiorin opened this issue Oct 3, 2023 · 0 comments
Open

Cache group definitions that come from PDB files #599

giacomofiorin opened this issue Oct 3, 2023 · 0 comments

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@giacomofiorin
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Loading atom indices from a PDB file is relatively slow. Such a startup can be very tedious when using VMD on a large system, for example.

Although one can do the following:

colvar {
  function1 {
    atoms {
      name myatoms
      atomsFile file.pdb
    }
  }
  function2 {
    atoms { atomsOfGroup myatoms }
  }
}

it would not be too difficult to add a convenience function that automatically does that when it detects multiple reads of the same file.

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