Object to encapsulate and dispense restraint information collected from a single &restraint namelist. More...

#include <nml_restraint.h>

Public Member Functions
int	getOrder () const
	Get the order of the restraint. If the object describes a collection (ensemble) of restraints, the order will be returned as zero.

std::string	getSystemLabel () const
	Get the system label, to indicate which system(s) this restraint applies to.

const NamelistEmulator &	getTranscript () const
	Get the original namelist emulator object as a transcript of the user input.


	RestraintControls (ExceptionResponse policy_in=ExceptionResponse::DIE)
	The constructor can prepare an object with default settings or read the corresponding namelist to accept user input.

	RestraintControls (const TextFile &tf, int start_line, bool found_nml, ExceptionResponse policy_in=ExceptionResponse::DIE, WrapTextSearch wrap=WrapTextSearch::NO)


	RestraintControls (const RestraintControls &original)=default
	As with other control objects, copy and move constructors, plus copy and move assignment operators, can all take their default forms.

	RestraintControls (RestraintControls &&original)=default

RestraintControls &	operator= (const RestraintControls &original)=default

RestraintControls &	operator= (RestraintControls &&original)=default


std::vector< BoundedRestraint >	getRestraint (const AtomGraph *ag, const ChemicalFeatures &chemfe, const CoordinateFrameReader &cf) const
	Get the restraint specified by this namelist. There are no other getter functions for individual details, nor setters to manually edit the result. Restraints can be built by many means, namelists being only one, and editing should be done on the more tractable BoundedRestraint form.

std::vector< BoundedRestraint >	getRestraint (const AtomGraph *ag, const ChemicalFeatures &chemfe, const CoordinateFrame &cf) const

std::vector< BoundedRestraint >	getRestraint (const AtomGraph *ag, const ChemicalFeatures &chemfe, const PhaseSpace &ps) const

Detailed Description

Object to encapsulate and dispense restraint information collected from a single &restraint namelist.

Constructor & Destructor Documentation

◆ RestraintControls()

stormm::namelist::RestraintControls::RestraintControls ( 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
policy_in	Requested error handling behavior
wrap	Indicate that the search for a &restraint 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

◆ getRestraint()

std::vector< BoundedRestraint > stormm::namelist::RestraintControls::getRestraint	(	const AtomGraph *	ag,
		const ChemicalFeatures &	chemfe,
		const CoordinateFrameReader &	cf ) const

Get the restraint specified by this namelist. There are no other getter functions for individual details, nor setters to manually edit the result. Restraints can be built by many means, namelists being only one, and editing should be done on the more tractable BoundedRestraint form.

Overloaded:

Accept a CoordinateFrame object, or its abstract, for the coordinates
Accept a PhaseSpace object, or its abstract, for the coordinates