OECapBuilderOptions

Attention

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

class OECapBuilderOptions : public OESystem::OEOptions

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

GetForceCapping

bool GetForceCapping() const

Returns the boolean of whether or not to force caping in the event the cap would clash with something in the system

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

SetForceCapping

void SetForceCapping(bool forceCapping)

Sets the boolean of whether or not to force caping in the event the cap would clash with something in the system. This setting superseeds the settings for oe:meth:OESpruce::OECapBuilderOptions::GetAllowTruncate and oe:meth:OESpruce::OECapBuilderOptions::GetDeleteClashingSolvent.