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Fixes and improvements related to random number generation. Improvements for data set filtering. #887
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…e). Make max_factor_ a double, and make the default 10.
max rotations be on a per-dihedral basis. Make rotation counts unsigned in old routine. Fix printf formatting.
…ndomizeions improvements, and permutedihedrals improvements.
FML
I just want stable CI.... |
What package is it trying to install? |
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runs-on: ubuntu-latest |
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Same image ATM.
The PGI build in Jenkins failed. |
@hainm note the pytraj failure is expected; the algorithm for the |
@swails taking out |
This PR contains a lot of improvements.
gauss
keyword to therandom
command.permutedihedrals
keyword with therandom
command is greatly improved. In general, fewer rotations are required to get much higher quality structures (with no clashes so far in testing proteins up to 268 a.a.!).randomizeions
has been sped up an order of magnitude. In addition, users are not required to specify anaround
mask, and in conjunction withallowoverlaps
eliminates all distance checking, allowing for pure random ion placement.datafilter
and thefilter
action has been centralized under the hood. In addition, the final counts of passed/filtered frames are now stored in data sets, and 2d/3d sets can be counted (but not yet actively filtered).My hope is that this is the version (5.1) that ends up in AmberTools 21.