randbatch-md / rbmd

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[Enhancement]: RDF calculation problem #44

Open randbatch-md opened 1 month ago

Luomaoying commented 1 month ago
  1. Issue description The correctness issue of RDF caused by algorithm problems,It is not a problem to calculate the atoms-pair values [0,0], [1,1], [0,1], and [1,0] separately, but if written as "atoms-pair": [[0,0], [0,1], [1,1], then the rdf of [0,1] with a radius of 1 has a larger value
  2. Solution At present, there is no problem printing the location and ID of the worklet. The next step is to carefully debug atoms-pair to be [[0,0], [0,1], [1,1], and [0,1]

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3.result Found that std:: map<Id, ArrayHandle>, after storing data, when retrieving elements based on key values, they are out of order, resulting in misalignment with position. For now, we are temporarily using std:: map<Id, std:: vector>instead. After extracting the vector, we can convert it to an ArrayHandle, which can solve the problem. However, a better optimization solution is still needed

  1. Correctness verification 2 1 rbmd_new.json