OECapBuilderOptions¶

Attention

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

class OECapBuilderOptions

This class stores the optional parameter sets for building caps in the OECapTermini, OECapCTermini, and OECapNTermini functions.

Constructors¶

OECapBuilderOptions()=default
OECapBuilderOptions(const OECapBuilderOptions &)=default

Default and copy constructor that constructs a OECapBuilderOptions object.

operator=¶

OECapBuilderOptions &operator=(const OECapBuilderOptions &)=default

Assignment operator.

GetDeleteClashingSolvent¶

bool GetDeleteClashingSolvent() const

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

GetAllowTruncate¶

bool GetAllowTruncate() const

Returns the boolean whether or not it is okay to make a terminal residue the cap if building one would result in a clash, or if the backbone of the residue itself is incomplete

SetDeleteClashingSolvent¶

void SetDeleteClashingSolvent(bool deleteClashingSolvent)

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

SetAllowTruncate¶

void SetAllowTruncate(bool allowTruncate)

Sets the boolean of whether or not it is okay to make a terminal residue the cap if building one would result in a clash, or if the backbone of the residue itself is incomplete