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Implement atomic gradients for non-scalar CVCs #51

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giacomofiorin opened this issue Apr 27, 2016 · 1 comment
Closed

Implement atomic gradients for non-scalar CVCs #51

giacomofiorin opened this issue Apr 27, 2016 · 1 comment

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@giacomofiorin
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Currently they are either calculated on the fly (distanceDir, distanceVec) or stored in a different data structure (orientation -> cvm::rotation object). There can be two solutions to this:

  • add additional 3-vectors in each cvm::atom object (problem: increases memory usage for all variables);
  • store additional vectors of 3-vectors as needed in cvm::atom_group (problems: breaks data contiguity).
@giacomofiorin
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Included by issue #61

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