OECapBuilderOptions

Attention

This API 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 capping in the event the cap would clash with something in the system. This setting supersedes the settings for OECapBuilderOptions.GetAllowTruncate and OECapBuilderOptions.GetDeleteClashingSolvent.