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chandkc / X-ESS

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MD2FES Table-02 #14

Closed chandkc closed 2 years ago

chandkc commented 2 years ago
  1. Code checks: if min_hbonds==max_honds ==> loop is skipped.
  2. if min_hbonds==max_honds == 0 ==> loop is skipped.

Change:

  1. Assign rank as 0 if min_hbonds==max_honds == 0
  2. Assign rank as 1 if min_hbonds==max_honds != 0

Do same for energy and RMSD.

MD2FES_TABLE

chandkc commented 2 years ago

v2: https://bitbucket.org/presciencein/alpha/commits/84a9cc5d18016cb1a6f7f7b21ba6ffe21984feee v1: https://bitbucket.org/presciencein/alpha/commits/d1885aef4cd064b5012bd4ac1e35c0a2e3ab88ff

Committed