OEDesignUnitSplitOptions

Attention

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

class OEDesignUnitSplitOptions : public OESystem::OEOptions

This class stores the optional parameter sets for splitting a structure into design unit components for use in the OEMakeDesignUnitOptions class.

Constructors

OEDesignUnitSplitOptions()
OEDesignUnitSplitOptions(const OEDesignUnitSplitOptions &)

Default and copy constructor that constructs a OEDesignUnitSplitOptions object.

AddCofactorCode

void AddCofactorCode(const std::string argValue)

Explicitly sets the name of the molecule(s) to be considered a cofactor.

AddExcipientCode

void AddExcipientCode(const std::string argValue)

Explicitly sets the name of the molecule(s) to be considered an excipient.

AddLipidCode

void AddLipidCode(const std::string argValue)

Explicitly sets the name of the molecule(s) to be considered an lipid.

ClearCofactorCodes

void ClearCofactorCodes()

Removes the name(s) of the molecules considered to be cofactors.

ClearExcipientCodes

void ClearExcipientCodes()

Removes the name(s) of the molecules considered to be excipients.

ClearLipidCodes

void ClearLipidCodes()

Removes the name(s) of the molecules considered to be lipids.

GetAlternateLocationHandling

unsigned GetAlternateLocationHandling() const

Returns the value of the alternate location handling mode, which is given by the OEAlternateLocationOption namespace.

GetCofactorCodes

std::vector<std::string> GetCofactorCodes() const

Returns a reference to the vector of the name(s) of the molecule(s) considered to be cofactors.

GetExcipientCodes

std::vector<std::string> GetExcipientCodes() const

Returns a reference to the stored vector of strings representing names of molecules that should be considered excipients.

GetLipidCodes

std::vector<std::string> GetLipidCodes() const

Returns a reference to the stored vector of strings representing names of molecules that should be considered lipids.

GetMakePackingResidues

bool GetMakePackingResidues() const

Returns the boolean whether or not to make packing residues.

GetMaxLigAtoms

unsigned GetMaxLigAtoms() const

Returns the maximum number of atoms for a molecule to still be considered a ligand.

GetMaxLigResidues

unsigned GetMaxLigResidues() const

Returns the maximum number of residues for a molecule to still be considered a ligand.

GetMaxSystemAtoms

unsigned GetMaxSystemAtoms() const

Returns the maximum number of atoms for a system to be split.

GetMinLigAtoms

unsigned GetMinLigAtoms() const

Returns the minimum number of atoms for a molecule to still be considered a ligand.

GetTargetComponentID

unsigned GetTargetComponentID() const

Returns the constant of the target component, which is taken from the OEDesignUnitComponents namespace.

SetAlternateLocationHandling

bool SetAlternateLocationHandling(unsigned altLocHandling)

Sets the constant that controls how alternate location enumeration will be handled, which is taken from the OEAlternateLocationOption namespace.

SetCofactorCodes

bool SetCofactorCodes(const std::vector<std::string>& argValue)

Sets the vector of strings representing names of molecules that should be considered cofactors.

SetExcipientCodes

bool SetExcipientCodes(const std::vector<std::string>& argValue)

Sets the vector of strings representing names of molecules that should be considered excipients.

SetLipidCodes

bool SetLipidCodes(const std::vector<std::string>& argValue)

Sets the vector of strings representing names of molecules that should be considered lipids.

SetMakePackingResidues

bool SetMakePackingResidues(bool makePackingResidues)

Sets the boolean of whether or not to make a packing residue component.

SetMaxLigAtoms

void SetMaxLigAtoms(unsigned maxLigAtoms)

Sets the maximum number of atoms for a molecule to be considered a ligand.

SetMaxLigResidues

void SetMaxLigResidues(unsigned maxLigResidues)

Sets the maximum number of residues for a molecule to be considered a ligand.

SetMaxSystemAtoms

bool SetMaxSystemAtoms(unsigned maxSystemAtoms)

Sets the maximum number of atoms for a system to be split.

SetMinLigAtoms

void SetMinLigAtoms(unsigned minLigAtoms)

Sets the minimum number of atoms for a molecule to be considered a ligand.

SetTargetComponentID

bool SetTargetComponentID(unsigned targetCompID)

Sets the constant of the target component, which is taken from the OEDesignUnitComponents namespace.