OEDesignUnitSplitOptions¶

Attention

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

class OEDesignUnitSplitOptions : public OESystem::OEOptions

This class stores the optional parameter sets for design unit building for use in the OEMakeDesignUnitOptions function.

Constructors¶

OEDesignUnitSplitOptions()=default
OEDesignUnitSplitOptions(const OEDesignUnitSplitOptions &)=default

Default and copy constructor that constructs a OEDesignUnitSplitOptions object.

operator=¶

OEDesignUnitSplitOptions &operator=(const OEDesignUnitSplitOptions &)=default

Assignment operator.

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 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 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 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¶

void SetAlternateLocationHandling(unsigned altLocHandling)

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

SetCofactorCodes¶

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

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

SetExcipientCodes¶

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

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

SetLipidCodes¶

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

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

SetMakePackingResidues¶

void 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¶

void 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¶

void SetTargetComponentID(unsigned targetCompID)

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