stormm::namelist::ReceptorControls Class Reference

Encapsulate the data extracted from a &receptor namelist to define a grid-mapped representation of a rigid macromolecular structure. More...

#include <nml_receptor.h>

Public Member Functions
const std::string &	getLabelGroup () const
	Get the label group in which to find all systems composing the receptor grid. This will correspond to a label from the &files namelist.
const std::string &	getAlignmentMask () const
	Get the alignment mask showing which atoms and residues are most critical to the alignment of multiple structures if more than one receptor structure is at hand.
RMSDMethod	getAlignmentMethod () const
	Get the alignment method.
MeshPosition	getMeshPosition () const
	Get the manner in which the mesh is aligned to the rigid molecule it represents.
const NamelistEmulator &	getTranscript () const
	Get the original namelist emulator object as a transcript of the user input.
void	setLabelGroup (const std::string &label_group_in)
	Set the label group for structures to be used in composing the mesh.
	ReceptorControls (ExceptionResponse policy_in=ExceptionResponse::DIE)
	The constructor can prepare an object with default settings or read the corresponding namelist to accept user input.
	ReceptorControls (const TextFile &tf, int *start_line, bool *found_nml, ExceptionResponse policy_in=ExceptionResponse::DIE, WrapTextSearch wrap=WrapTextSearch::NO)
	ReceptorControls (const ReceptorControls &original)=default
	As with other control objects, copy and move constructors, plus copy and move assignment operators, can all take their default forms.
	ReceptorControls (ReceptorControls &&original)=default
ReceptorControls &	operator= (const ReceptorControls &original)=default
ReceptorControls &	operator= (ReceptorControls &&original)=default
void	setMeshPosition (const std::string &alignment_in)
	Set the positioning of the mesh relative to the receptor molecule is describes. Overloading in this function follows from setMeshPotential() above.
void	setMeshPosition (MeshPosition alignment_in)

Detailed Description

Encapsulate the data extracted from a &receptor namelist to define a grid-mapped representation of a rigid macromolecular structure.

Constructor & Destructor Documentation

ReceptorControls()

stormm::namelist::ReceptorControls::ReceptorControls

(

ExceptionResponse

policy_in = ExceptionResponse::DIE

)

The constructor can prepare an object with default settings or read the corresponding namelist to accept user input.

Parameters

tf	Input file translated into RAM
start_line	Line of the input file to begin searching for the &solvent namelist
found_nml	Indication of whether the namelist was found in the input file
policy_in	Requested error handling behavior
wrap	Indicate that the search for a &conformer namelist should carry on from the beginning of an input file if no such namelist is found starting from the original starting point

Member Function Documentation

setMeshPosition()

void stormm::namelist::ReceptorControls::setMeshPosition

(

const std::string &

alignment_in

)

Set the positioning of the mesh relative to the receptor molecule is describes. Overloading in this function follows from setMeshPotential() above.

Parameters

alignment_in

The chosen mesh positioning

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The documentation for this class was generated from the following files:

• src/Namelists/nml_receptor.h
• src/Namelists/nml_receptor.cpp