T_Molecular_covalent_structure_loader_from_MOL< MolecularCovalentStructure > Class Template Reference

Loader for covalent structures from MOL files. More...

#include <Molecular_covalent_structure_loader_from_MOL.hpp>

Static Public Member Functions
static boost::program_options::options_description *&	get_options (void)
	Access to the options' description of the module.

Parameters
boost::program_options::options_description	add_options (void) override
	Virtual method for adding options to the module.
const std::string &	get_input_file_name (void) const
	Return the name of the input file when only one is given.
const std::string &	get_input_file_name (unsigned i) const
	Return the name of the ith input file.
static void	add_input_file_name (const std::string &file_name)
	Add manually the name of an input MOL file.

Access
unsigned	get_number_of_loaded_covalent_structures (void) const
	Number of loaded covalent structures.
const MolecularCovalentStructure &	get_covalent_structure (unsigned i) const
	ith covalent structure (const).
MolecularCovalentStructure &	get_covalent_structure (unsigned i)
	ith covalent structure.
const std::vector< Molecular_covalent_structure > &	get_molecular_covalent_structures (void) const
	Retrieves the molecular covalent structures loaded from MOL file(s).
std::vector< Molecular_covalent_structure > &	get_molecular_covalent_structures (void)
	Retrieves the molecular covalent structures loaded from MOL file(s).

Requirements
bool	load (unsigned verbose=false, std::ostream &out=std::cout) override
	Load function.
std::string	get_output_prefix (void) const override
	Returns a prefix that concatains the input line options used when running the module.
std::string	get_name (void) const override
	Return the name of the class itself.
bool	check_options (std::string &message) const override
	Checks that the input options' values are coherent.

Detailed Description

template<class MolecularCovalentStructure = SBL::CSB::T_Molecular_covalent_structure<>>
class SBL::IO::T_Molecular_covalent_structure_loader_from_MOL< MolecularCovalentStructure >

Loader for covalent structures from MOL files.

Loader for covalent structures from MOL files.

Template Parameters

MolecularCovalentStructure	Graph representation of a covalent structure.
MolecularCovalentStructureBuilder	Builder of the covalent structure.

Member Function Documentation

add_input_file_name()

template<class MolecularCovalentStructure>

void add_input_file_name ( const std::string & file_name )

inlinestatic

Add manually the name of an input MOL file.

add_options()

template<class MolecularCovalentStructure>

boost::program_options::options_description add_options ( void )

inlineoverridevirtual

Virtual method for adding options to the module.

Reimplemented from T_Module_option_description< Dummy >.

check_options()

template<class MolecularCovalentStructure>

bool check_options ( std::string & message ) const

inlineoverridevirtual

Checks that the input options' values are coherent.

Reimplemented from T_Module_option_description< Dummy >.

get_covalent_structure() [1/2]

template<class MolecularCovalentStructure>

MolecularCovalentStructure & get_covalent_structure ( unsigned i )

inline

ith covalent structure.

get_covalent_structure() [2/2]

template<class MolecularCovalentStructure>

const MolecularCovalentStructure & get_covalent_structure ( unsigned i ) const

inline

ith covalent structure (const).

get_input_file_name() [1/2]

template<class MolecularCovalentStructure = SBL::CSB::T_Molecular_covalent_structure<>>

const std::string & get_input_file_name ( unsigned i ) const

inline

Return the name of the ith input file.

get_input_file_name() [2/2]

template<class MolecularCovalentStructure = SBL::CSB::T_Molecular_covalent_structure<>>

const std::string & get_input_file_name ( void ) const

inline

Return the name of the input file when only one is given.

get_molecular_covalent_structures() [1/2]

template<class MolecularCovalentStructure>

std::vector< MolecularCovalentStructure > & get_molecular_covalent_structures

(

void

)

Retrieves the molecular covalent structures loaded from MOL file(s).

This function returns a reference to the vector containing the molecular covalent structures loaded from the MOL file(s).

Returns

A reference to the vector of molecular covalent structures

get_molecular_covalent_structures() [2/2]

template<class MolecularCovalentStructure>

const std::vector< MolecularCovalentStructure > & get_molecular_covalent_structures

(

void

)

const

Retrieves the molecular covalent structures loaded from MOL file(s).

This function returns a constant reference to the vector containing the molecular covalent structures loaded from the MOL file(s).

Returns

A constant reference to the vector of molecular covalent structures

get_name()

template<class MolecularCovalentStructure>

std::string get_name ( void ) const

inlineoverridevirtual

Return the name of the class itself.

Reimplemented from Loader_base.

get_number_of_loaded_covalent_structures()

template<class MolecularCovalentStructure>

unsigned get_number_of_loaded_covalent_structures ( void ) const

inline

Number of loaded covalent structures.

get_options()

template<class Dummy = void>

boost::program_options::options_description *& get_options ( void )

inlinestaticinherited

Access to the options' description of the module.

get_output_prefix()

template<class MolecularCovalentStructure>

std::string get_output_prefix ( void ) const

inlineoverridevirtual

Returns a prefix that concatains the input line options used when running the module.

Reimplemented from T_Module_option_description< Dummy >.

load()

template<class MolecularCovalentStructure>

bool load ( unsigned verbose = false, std::ostream & out = std::cout )

inlineoverridevirtual

Load function.

Parameters

	verbose	Verbosity level.
[out]	out	Output stream.

Returns

True if loading is successful, false otherwise. Function to call to execute the main function of a Loader

Reimplemented from Loader_base.