Object to hold general user input data, including file names or regular expressions for topology and coordinate files, energy minimization settings, analysis protocols, and output controls. More...

#include <user_settings.h>

Public Member Functions
	UserSettings (const CommandLineParser &clip, const std::vector< std::string > &sys_reqs={ "-pe", "-ce" })
	The constructor requires an input file, similar to mdin for the Amber sander program.

ExceptionResponse	getExceptionBehavior () const
	Get the policy (for passing to other operations that may trigger an exception).

const std::string &	getInputFileName () const
	Get the name of the input file.

bool	getFilesPresence () const
	Detect whether a &files namelist was present.

bool	getMinimizePresence () const
	Detect whether a &minimize namelist was present.

bool	getSolventPresence () const
	Detect whether a &solvent namelist was present.

bool	getRandomPresence () const
	Detect whether a &random namelist was present.

bool	getPrecisionPresence () const
	Detect whether a &precision namelist was present.

bool	getConformerPresence () const
	Detect whether a &conformer namelist was present.

bool	getPPPMPresence () const
	Detect whether a &pppm namelist was present.

bool	getDynamicsPresence () const
	Detect whether a &dynamics namelist was present.

bool	getRemdPresence () const
	Detect whether a &rmed namelist was present.

bool	getFFMorphPresence () const
	Detect whether an &ffmorph namelist was present.

bool	getReportPresence () const
	Detect whether a &report namelist was present.

const FilesControls &	getFilesNamelistInfo () const
	Get the block of information associated with the &files namelist.

const MinimizeControls &	getMinimizeNamelistInfo () const
	Get the block of information associated with the &minimize namelist.

const SolventControls &	getSolventNamelistInfo () const
	Get the block of information associated with the &solvent namelist.

const RandomControls &	getRandomNamelistInfo () const
	Get the block of information associated with the &random namelist.

const PrecisionControls &	getPrecisionNamelistInfo () const
	Get the block of information associated with the &precision namelist.

const ConformerControls &	getConformerNamelistInfo () const
	Get the block of information associated with the &conformer namelist.

const ReceptorControls &	getReceptorNamelistInfo () const
	Get the block of information associated with the &receptor namelist.

const PPPMControls &	getPPPMNamelistInfo () const
	Get the block of information associated with the &pppm namelist.

const DynamicsControls &	getDynamicsNamelistInfo () const
	Get the block of information associated with the &conformer namelist.

const RemdControls &	getRemdNamelistInfo () const
	Get the block of information associated with the &conformer namelist.

const FFMorphControls &	getFFMorphNamelistInfo () const
	Get force field hyperparameter optimization controls through the &ffmorph namelist.

const ReportControls &	getReportNamelistInfo () const
	Get the user-specified diagnostics report features.

const std::vector< RestraintControls > &	getRestraintNamelistInfo () const
	Get a const reference to the vector of &restraint namelist objects.

const RestraintControls &	getRestraintNamelistInfo (int index) const
	Get one block of information associated with a particular &restraint namelist.

PrintSituation	getPrintingPolicy () const
	Produce the file overwriting policy.


	UserSettings (const UserSettings &original)=default
	With no const members and Standard Template Library objects comprising the only complexity beyond scalar data types, the default copy and move constructors as well as copy and move assignment operators can take effect.

	UserSettings (UserSettings &&original)=default

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

UserSettings &	operator= (UserSettings &&original)=default

Detailed Description

Object to hold general user input data, including file names or regular expressions for topology and coordinate files, energy minimization settings, analysis protocols, and output controls.

Constructor & Destructor Documentation

◆ UserSettings() [1/2]

stormm::namelist::UserSettings::UserSettings	(	const CommandLineParser &	clip,
		const std::vector< std::string > &	sys_reqs = { "-pe", "-ce" } )

The constructor requires an input file, similar to mdin for the Amber sander program.

Parameters

clip User input obtained from the command line

sys_reqs A list of state descriptors for system files. This will be passed down to the &files namelist. To specify -p, -c, -x, or -r in an element of this array means that the topology, input coordinates file, output trajectory file, or checkpoint file must be named. To append "e" after any of these strings implies that the named file must also exist. To append "g" after any of these strings implies that to specify such a file name is a bogus input.

◆ UserSettings() [2/2]

stormm::namelist::UserSettings::UserSettings ( const UserSettings & original )

default

With no const members and Standard Template Library objects comprising the only complexity beyond scalar data types, the default copy and move constructors as well as copy and move assignment operators can take effect.

Parameters

original	A pre-existing object to copy or move
other	Object in the left hand side of an assignment statement

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

src/Namelists/user_settings.h
src/Namelists/user_settings.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ UserSettings() [1/2]

◆ UserSettings() [2/2]