OESpruceFilterOptions

Attention

This API is currently available in C++ and Python.

The OESpruceFilterOptions class holds options classes that are used for structural checks. Default constructing this options class, constructs all the necessary options classes, which can then be accessed and modified. This class stores the optional parameter sets for use in the OEMakeDesignUnits and OEMakeDesignUnit functions.

Constructors

OESpruceFilterOptions()
OESpruceFilterOptions(const OESpruceFilterOptions &)=default

Default, copy, and advanced constructor that constructs a OESpruceFilterOptions object.

operator=

OESpruceFilterOptions &operator=(const OESpruceFilterOptions &)=default

Assignment operator.

GetDeleteFloatingRes

bool GetDeleteFloatingRes() const

Returns the boolean whether or not to delete floating residues

GetFixBackboneAtoms

bool GetFixBackboneAtoms() const

Returns the boolean whether or not to fix incorrect backbone atoms. If FixBackboneAtoms is set to true, spruce filter will delete incorrect partial backbone atoms.

GetFixBondsToMetals

bool GetFixBondsToMetals() const

Returns the boolean whether or not to fix covalent bonds to metals. If FixBondsToMetals option is set to true, spruce filter function will set bond order of the incorrect covalent bonds to metals to 0.

GetFixChainIDs

bool GetFixChainIDs() const

Returns the boolean whether or not to fix chain IDs. If FixChainIDs is set to true, spruce filter will assign incorrect chain IDs based on structural context.

GetFixInvalidCovalentBonds

bool GetFixInvalidCovalentBonds() const

Returns the boolean of whether or not to fix covalent bond structure. If FixInvalidCovalentBonds option is set to true, bonds deemed invalid will be deleted or flagged, depending on whether structural modifications are allowed.

GetFixNames

bool GetFixNames() const

Returns the boolean whether or not to fix incorrect names for all components. If FixNames is set to true, spruce filter function will rename ligands named “UNL” to “LIG” and residues named “NMA” will change to “NME” with CA atoms renamed to “CH3”. Spruce filter will fail if residue has name “UNK”.

GetFixResStates

bool GetFixResStates() const

Returns the boolean of whether or not to fix protein residue states

SetDeleteFloatingRes

void SetDeleteFloatingRes(bool DeleteFloatingRes)

Sets the boolean of whether or not to delete floating residues

SetFixBackboneAtoms

void SetFixBackboneAtoms(bool FixBackboneAtoms)

Sets the boolean of whether or not to fix incorrect backbone atoms

SetFixBondsToMetals

void SetFixBondsToMetals(bool FixBondOrder)

Sets the boolean of whether or not to fix covalent bonds to metals

SetFixChainIDs

void SetFixChainIDs(bool FixChainIDs)

Sets the boolean of whether or not to fix fix chainIDs

SetFixInvalidCovalentBonds

void SetFixInvalidCovalentBonds(bool FixInvalidCovalentBonds)

Returns the boolean of whether or not to fix covalent bond structure

SetFixNames

void SetFixNames(bool FixNames)

Sets the boolean of whether or not to fix incorrect names for all components.

SetFixResStates

void GetFixResStates(bool FixResStates)

Sets the boolean of whether or not to fix protein residue states