donaldlab / OSPREY3

Open Source Protein REdesign for You v3
GNU General Public License v2.0
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Pass the TaskContext as a parameter to the partition function creation. #148

Closed gusennan closed 4 years ago

gusennan commented 4 years ago

Setting it once made a number of implicit assumptions. The putTaskContext() method assumes that there's a valid confDB instance in the KStar class, and that that confDB instance doesn't change. Yet every time one opens and closes the confDB the instance changes. So the context should be set prior to the pfunc being calculated, not once for all of the pfuncs.