Uses of Class
ffx.potential.bonded.RotamerLibrary
Package
Description
The Algorithms CLI package defines options for PicoCLI command line scripts.
The Misc package contains a few miscellaneous algorithms.
The Optimize package contains local and global optimization algorithms using pure Java and OpenMM
code paths.
The Bonded package implements bonded molecular mechanics terms such as bonds, angles, torsions,
etc.
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Uses of RotamerLibrary in ffx.algorithms.cli
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Uses of RotamerLibrary in ffx.algorithms.misc
ModifierConstructorDescriptionGenerateRotamers
(MolecularAssembly molecularAssembly, Potential potential, Residue residue, File file, int nChi, AlgorithmListener listener, RotamerLibrary library) Intended to create rotamer sets for nonstandard amino acids. -
Uses of RotamerLibrary in ffx.algorithms.optimize
Modifier and TypeFieldDescriptionprotected RotamerLibrary
RotamerOptimization.library
RotamerLibrary instance. -
Uses of RotamerLibrary in ffx.potential.bonded
Modifier and TypeMethodDescriptionstatic RotamerLibrary
RotamerLibrary.getDefaultLibrary()
getDefaultLibrary.Modifier and TypeMethodDescriptionRotamer[]
MultiResidue.setRotamers
(RotamerLibrary library) Resets the rotamers for this residue, potentially incorporating the original coordinates if RotamerLibrary's original coordinates rotamer flag has been set.Rotamer[]
Residue.setRotamers
(RotamerLibrary library) Resets the rotamers for this residue, potentially incorporating the original coordinates if RotamerLibrary's original coordinates rotamer flag has been set.