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donaldlab / osprey-gui

A cross-platform GUI for OSPREY 3
GNU General Public License v2.0
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ConfSpaceCompiler crash #11

Open cuchaz opened 4 years ago

cuchaz commented 4 years ago

Adding a Translation/Rotation motion to the protein chain causes a crash:

java.util.NoSuchElementException: atom CA is not a static atom
at edu.duke.cs.ospreygui.compiler.FixedAtoms.getStatic(FixedAtoms.kt:75)
at edu.duke.cs.ospreygui.compiler.ConfSpaceCompiler$compileStatic$1.invoke(ConfSpaceCompiler.kt:668)
at edu.duke.cs.ospreygui.compiler.ConfSpaceCompiler$compileStatic$1.invoke(ConfSpaceCompiler.kt:26)
at edu.duke.cs.ospreygui.forcefield.ForcefieldParams$Companion.forEachPairIntramol(ForcefieldParams.kt:106)
at edu.duke.cs.ospreygui.forcefield.ForcefieldParams$Companion.forEachPair(ForcefieldParams.kt:78)
at edu.duke.cs.ospreygui.compiler.ConfSpaceCompiler.compileStatic(ConfSpaceCompiler.kt:655)
at edu.duke.cs.ospreygui.compiler.ConfSpaceCompiler.compile(ConfSpaceCompiler.kt:298)
at edu.duke.cs.ospreygui.compiler.ConfSpaceCompiler.access$compile(ConfSpaceCompiler.kt:26)
at edu.duke.cs.ospreygui.compiler.ConfSpaceCompiler$compile$1.run(ConfSpaceCompiler.kt:96)
at java.base/java.lang.Thread.run(Unknown Source)

But moving the Translation/Rotation motion to the small ligand avoids the crash somehow. 1m17_ligandflex_790.alt.confspace.txt 1m17_ligandflex_790.confspace.txt