OEDesignUnitBuildOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OEDesignUnitBuildOptions

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

Constructors

OEDesignUnitBuildOptions()=default
OEDesignUnitBuildOptions(const OEDesignUnitBuildOptions &)=default

Default and copy constructor that constructs a OEDesignUnitBuildOptions object.

operator=

OEDesignUnitBuildOptions &operator=(const OEDesignUnitBuildOptions &)=default

Assignment operator.

GetBuildSidechains

bool GetBuildSidechains() const

Returns the boolean whether or not to build side chains.

GetCapCTermini

bool GetCapCTermini() const

Returns the boolean whether or not to cap all C-termini in the system with NME.

GetCapNTermini

bool GetCapNTermini() const

Returns the boolean whether or not to cap all N-termini in the system with ACE.

GetDeleteClashingSolvent

bool GetDeleteClashingSolvent() const

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

GetRotamerCoverage

double GetRotamerCoverage() const

Returns the percent of rotomer coverage required for building sidechains.

GetRotamerLibrary

unsigned GetRotamerLibrary() const

Returns the rotomer library used for side chain rebuilding.

SetBuildSidechains

void SetBuildSidechains(bool buildSidechains)

Sets the boolean of whether or not to build side chains.

SetCapCTermini

void SetCapCTermini(bool capCTermini)

Sets the boolean of whether or not to cap all C-termini in the system with NME.

SetCapNTermini

void SetCapNTermini(bool capNTermini)

Sets the boolean of whether or not to cap all N-termini in the system with ACE.

SetDeleteClashingSolvent

void SetDeleteClashingSolvent(bool deleteClashingSolvent)

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

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.