OESidechainBuilderOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until Spring 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

class OESidechainBuilderOptions

This class stores the optional parameter sets for building sidechains in the OEBuildSidechains, OEMutateResidue, OEMutateResidues, OEBuildLoops, OEBuildSingleLoop functions.

Constructors

OESidechainBuilderOptions()=default
OESidechainBuilderOptions(const OESidechainBuilderOptions &)=default

Default and copy constructor that constructs a OESidechainBuilderOptions object.

operator=

OESidechainBuilderOptions &operator=(const OESidechainBuilderOptions &)=default

Assignment operator.

GetDeleteClashingSolvent

bool GetDeleteClashingSolvent() const

Returns the boolean whether or not to delete solvent waters that clash with other atoms.

GetRotamerLibrary

unsigned GetRotamerLibrary() const

Returns the rotomer library used for side chain rebuilding.

GetStrictMode

bool GetStrictMode() const

Returns the boolean whether or not to fail early if any of the partial or missings sidechain could not be built

SetRotamerCoverage

void SetRotamerCoverage(double rotamerCoverage)

Sets the value for the rotomer coverage percentage to be used for side chain rebuilding.

SetRotamerLibrary

void SetRotamerLibrary(unsigned rotamerLibrary)

Sets the boolean of the rotomer library.

SetDeleteClashingSolvent

void SetDeleteClashingSolvent(bool deleteClashingSolvent)

Sets the boolean of whether or not to delete solvent waters that clash with other atoms.

SetStrictMode

void SetStrictMode(bool strictMode) const

Sets the boolean whether or not to fail early if any of the partial or missings sidechain could not be built

See also