stormm::namelist::MdlMolDataRequest Class Reference

A request for one of a sanctioned list of information types to be included in a data item of an SD file. When printing an SD file, MdlMolDataItem objects will be created based on these requests. More...

#include <mdlmol_request.h>

Public Member Functions
DataRequestKind	getKind () const
	Get the kind of request.
const std::string &	getTitle () const
	Get the title for the printed SD file's data item.
StateVariable	getEnergyComponent () const
	Get the type of energy requested, or produce a runtime error if this request is not of the appropriate kind.
const std::string &	getAtomMask () const
	Get the atom mask string. Raise a runtime error if this request is not of the appropriate kind.
StateVariable	getValenceParameter () const
	Get the valence parameter type. Raise a runtime error if this request is not of the appropriate kind.
const std::string &	getMessage () const
	Get the custom string, again raising a runtime error if the request is not of the appropriate kind.
const std::vector< char4 > &	getAtomTypes () const
	Get the vector of atom types defining a valence parameter of interest, again raising a runtime error if the request is not of the appropriate kind.
const std::string &	getSystemLabel () const
	Get the system label to which the data item should be applied.
const std::string &	getExternalRegistryNumber () const
	Get the external registry number for the compound, as transcribed for this request.
bool	placeMaccsFieldInHeader () const
	Indicate that the MACCS-II field number should go in the resulting data item's header line.
bool	placeInternalRegistryInHeader () const
	Indicate that the internal registry numbre (known only once the SD file is ready for assembly) should be placed in the resulting data item's header.
int	getMaccsFieldNumber () const
	Get the MACCS-II field number.
void	setExternalRegistryNumber (const std::string &regno_in)
	Set the external registry number.
void	setMaccsFieldNumber (int maccs_in)
	Set the MACCS-II field number.
void	setInternalRegistryUsage (const std::string &input)
	Set the data item to make use of the SD file archive's internal registry number (the number of the molecule or conformation within the file) in its header line.
	MdlMolDataRequest (const std::string &title_in=std::string(""), const std::string &label_in=std::string(""))
	The constructor takes arguments corresponding to each member variable. Various overloads allow the object ot be constructed for a specific type of request, ignoring member variables that are not relevant.
	MdlMolDataRequest (const std::string &title_in, StateVariable energy_component_in, const std::string &label_in)
	MdlMolDataRequest (DataRequestKind kind_in, const std::string &title_in, const std::string &message_in, const std::string &label_in)
	MdlMolDataRequest (const std::string &title_in, StateVariable valence_kind_in, const std::vector< char4 > &atom_types_in, const std::string &label_in)
	MdlMolDataRequest (const MdlMolDataRequest &original)=default
	The default copy and move constructors, as well as copy and move assignment operators, are applicable to this object which has no const members or pointers to repair.
	MdlMolDataRequest (MdlMolDataRequest &&original)=default
MdlMolDataRequest &	operator= (const MdlMolDataRequest &other)=default
MdlMolDataRequest &	operator= (MdlMolDataRequest &&other)=default

Detailed Description

A request for one of a sanctioned list of information types to be included in a data item of an SD file. When printing an SD file, MdlMolDataItem objects will be created based on these requests.

Member Function Documentation

setExternalRegistryNumber()

void stormm::structure::MdlMolDataRequest::setExternalRegistryNumber

(

const std::string &

regno_in

)

Set the external registry number.

Parameters

regno_in

The external registry number for the compound described by this data item

setInternalRegistryUsage()

void stormm::structure::MdlMolDataRequest::setInternalRegistryUsage

(

const std::string &

input

)

Set the data item to make use of the SD file archive's internal registry number (the number of the molecule or conformation within the file) in its header line.

Parameters

input

The directive can be set to "OFF" or "ON / ACTIVE"

setMaccsFieldNumber()

void stormm::structure::MdlMolDataRequest::setMaccsFieldNumber

(

int

maccs_in

)

Set the MACCS-II field number.

Parameters

maccs_in

The MACCS-II database field number for the requested data item

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

• src/MoleculeFormat/mdlmol_request.h
• src/MoleculeFormat/mdlmol_request.cpp