While fixing #73 i missed another change in the molprobity behavior.
Between 20231222 and 20242029 snapshots the order of clashscores changed from:
MODEL 1 clashscore = 27.55
MODEL 10 clashscore = 30.88
MODEL 11 clashscore = 33.39
MODEL 12 clashscore = 29.63
MODEL 13 clashscore = 21.29
MODEL 14 clashscore = 27.55
MODEL 15 clashscore = 32.97
MODEL 16 clashscore = 28.80
MODEL 17 clashscore = 28.80
MODEL 18 clashscore = 28.80
MODEL 19 clashscore = 27.96
MODEL 2 clashscore = 29.22
to
MODEL 1 clashscore = 27.55
MODEL 2 clashscore = 29.22
MODEL 3 clashscore = 26.71
MODEL 4 clashscore = 25.88
MODEL 5 clashscore = 27.96
MODEL 6 clashscore = 28.38
MODEL 7 clashscore = 30.88
MODEL 8 clashscore = 20.87
MODEL 9 clashscore = 30.88
MODEL 10 clashscore = 30.88
MODEL 11 clashscore = 33.39
While testing i didn't notice this and deprecated forced sorting of the dictionary with clashscore values, which in turn affected the order of models in the "quality at a glance" page. I'm restoring the function to keep compatibility with the current testing setup, however, we can safely drop this in future releases.
While fixing #73 i missed another change in the molprobity behavior.
Between 20231222 and 20242029 snapshots the order of clashscores changed from:
to
While testing i didn't notice this and deprecated forced sorting of the dictionary with clashscore values, which in turn affected the order of models in the "quality at a glance" page. I'm restoring the function to keep compatibility with the current testing setup, however, we can safely drop this in future releases.