#include <molecule.h>

Inheritance diagram for madness::Molecule::GeometryParameters:

Collaboration diagram for madness::Molecule::GeometryParameters:

Public Member Functions
	GeometryParameters ()
	GeometryParameters (const GeometryParameters &other)=default
	GeometryParameters (World &world, const commandlineparser &parser)
std::set< std::string >	case_sensitive_keys () const override
	source_name is a path (xyz file / input file) – never case-fold it
std::string	core_type () const
double	eprec () const
std::vector< double >	field () const
std::string	get_tag () const override
bool	no_orient () const
bool	psp_calc () const
bool	pure_ae () const
void	set_derived_values (const commandlineparser &parser)
void	set_global_convenience_options (const commandlineparser &parser)
std::string	source_name () const
std::string	source_type () const
double	symtol () const
std::string	units () const
Public Member Functions inherited from madness::QCCalculationParametersBase
bool	file_exists (World &world, std::string filename) const
bool	file_exists (World &world, std::string filename) const
void	from_json (const json &j)
void	from_json (const json &j)
template<typename T>
T	get (const std::string key) const
template<typename T>
T	get (const std::string key) const
ParameterContainerT	get_all_parameters () const
ParameterContainerT	get_all_parameters () const
QCParameter &	get_parameter (const std::string key)
QCParameter &	get_parameter (const std::string key)
hashT	hash () const
hashT	hash () const
bool	is_user_defined (std::string key) const
bool	is_user_defined (std::string key) const
bool	keeps_case (const std::string &key) const
bool	keeps_case (const std::string &key) const
bool	parameter_exists (const std::string &key) const
bool	parameter_exists (const std::string &key) const
void	print (const std::string header="", const std::string footer="") const
	print all parameters
void	print (const std::string header="", const std::string footer="") const
	print all parameters
std::string	print_to_string (const std::list< std::string > precedences={"all"}) const
std::string	print_to_string (const std::list< std::string > precedences={"all"}) const
template<typename... Types>
void	qcparameter_to_json (json &j, const std::pair< std::string, QCParameter > &p, const std::tuple< Types... > &) const
template<typename... Types>
void	qcparameter_to_json (json &j, const std::pair< std::string, QCParameter > &p, const std::tuple< Types... > &) const
template<typename Tuple>
void	qcparameter_to_json_from_tuple (json &j, const std::pair< std::string, QCParameter > &p, const Tuple &) const
template<typename Tuple>
void	qcparameter_to_json_from_tuple (json &j, const std::pair< std::string, QCParameter > &p, const Tuple &) const
void	read_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
	read the parameters from the command line and broadcast
void	read_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
virtual void	read_internal (World &world, std::string &filecontents, std::string tag)
	read the stream, starting from tag
virtual void	read_internal (World &world, std::string &filecontents, std::string tag)
	read the stream, starting from tag
template<typename Archive>
void	serialize (Archive &ar)
template<typename Archive>
void	serialize (Archive &ar)
template<typename T>
void	set_derived_value (const std::string &key, const T &value)
template<typename T>
void	set_derived_value (const std::string &key, const T &value)
template<typename T>
void	set_user_defined_value (const std::string &key, const T &value)
template<typename T>
void	set_user_defined_value (const std::string &key, const T &value)
json	to_json () const
	convert all parameters to a json object
json	to_json () const
	convert all parameters to a json object
void	to_json (json &j) const
	convert all parameters to a json object
void	to_json (json &j) const
	convert all parameters to a json object
json	to_json_if_precedence (const std::string &precedence) const
	convert all parameters to a json object, but only those with a given precedence
json	to_json_if_precedence (const std::string &precedence) const
	convert all parameters to a json object, but only those with a given precedence
template<typename T>
std::string	to_stored_string (const std::string &key, const T &value) const
	stringify `value` for storage, honoring case_sensitive_keys()
template<typename T>
std::string	to_stored_string (const std::string &key, const T &value) const
	stringify `value` for storage, honoring case_sensitive_keys()
template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)
template<typename... Types>
bool	try_set_from_json (QCParameter &parameter, const nlohmann::json &value)

Static Public Member Functions
static std::string	absolute_path (const std::string &path)
	make a relative path absolute, relative to the current working directory
static std::string	derive_source_type_from_name (const std::string name, const commandlineparser &parser)
static std::string	input_tag (const commandlineparser &parser)
	name of the data group carrying the geometry in the input file
Static Public Member Functions inherited from madness::QCCalculationParametersBase
static std::string	add_quotes (const std::string arg)
static std::string	add_quotes (const std::string arg)
template<typename T>
static bool	check_type (const std::string key, const QCParameter &parameter)
template<typename T>
static bool	check_type (const std::string key, const QCParameter &parameter)
template<typename T>
static bool	check_type_silent (const QCParameter &parameter)
template<typename T>
static bool	check_type_silent (const QCParameter &parameter)
template<typename T>
static std::enable_if< std::is_same< T, bool >::value, T >::type	fromstring (const std::string &arg)
template<typename T>
static std::enable_if<!std::is_same< T, bool >::value, T >::type	fromstring (const std::string &arg)
template<typename T>
static std::enable_if< std::is_same< T, bool >::value, T >::type	fromstring (const std::string &arg)
template<typename T>
static std::enable_if<!std::is_same< T, bool >::value, T >::type	fromstring (const std::string &arg)
template<typename T>
static std::enable_if<!std::is_floating_point< T >::value, void >::type	overwrite_if_inf (std::string &str, const T &arg)
template<typename T>
static std::enable_if< std::is_floating_point< T >::value, void >::type	overwrite_if_inf (std::string &str, const T &arg)
template<typename T>
static std::enable_if<!std::is_floating_point< T >::value, void >::type	overwrite_if_inf (std::string &str, const T &arg)
template<typename T>
static std::enable_if< std::is_floating_point< T >::value, void >::type	overwrite_if_inf (std::string &str, const T &arg)
template<typename T>
static std::enable_if<!std::is_same< T, std::string >::value, T >::type	read_quotes (std::stringstream &ssvalue)
template<typename T>
static std::enable_if< std::is_same< T, std::string >::value, T >::type	read_quotes (std::stringstream &ssvalue)
template<typename T>
static std::enable_if<!std::is_same< T, std::string >::value, T >::type	read_quotes (std::stringstream &ssvalue)
template<typename T>
static std::enable_if< std::is_same< T, std::string >::value, T >::type	read_quotes (std::stringstream &ssvalue)
static std::string	tostring (const bool &arg)
static std::string	tostring (const bool &arg)
template<typename T>
static std::string	tostring (const T &arg)
template<typename T>
static std::string	tostring (const T &arg)
static std::string	trim_blanks (const std::string arg)
static std::string	trim_blanks (const std::string arg)
static std::string	trim_quotes (const std::string arg)
static std::string	trim_quotes (const std::string arg)

Additional Inherited Members
Public Types inherited from madness::QCCalculationParametersBase
using	all_parameter_types
using	all_parameter_types
Protected Types inherited from madness::QCCalculationParametersBase
typedef std::map< std::string, QCParameter >	ParameterContainerT
typedef std::map< std::string, QCParameter >	ParameterContainerT
Protected Member Functions inherited from madness::QCCalculationParametersBase
	QCCalculationParametersBase ()
	ctor for testing
	QCCalculationParametersBase ()
	ctor for testing
	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor
	QCCalculationParametersBase (const QCCalculationParametersBase &other)
	copy ctor
virtual	~QCCalculationParametersBase ()
	destructor
virtual	~QCCalculationParametersBase ()
	destructor
const QCParameter &	get_parameter (const std::string &key) const
const QCParameter &	get_parameter (const std::string &key) const
template<typename T>
void	initialize (const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={})
template<typename T>
void	initialize (const std::string &key, const T &value, const std::string comment="", const std::vector< T > allowed_values={})
void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
void	read_input_and_commandline_options (World &world, const commandlineparser &parser, const std::string tag)
template<typename Tuple>
bool	try_setting_any (const std::string &key, const std::string &value)
	helper function for try_setting_user_defined_value
template<typename Tuple>
bool	try_setting_any (const std::string &key, const std::string &value)
	helper function for try_setting_user_defined_value
template<typename Tuple, std::size_t... I>
bool	try_setting_any_impl (const std::string &key, const std::string &value, Tuple, std::index_sequence< I... >)
	helper function for try_setting_user_defined_value
template<typename Tuple, std::size_t... I>
bool	try_setting_any_impl (const std::string &key, const std::string &value, Tuple, std::index_sequence< I... >)
	helper function for try_setting_user_defined_value
template<typename T>
bool	try_setting_user_defined_value (const std::string &key, const std::string &val)
	helper function for try_setting_user_defined_value
template<typename T>
bool	try_setting_user_defined_value (const std::string &key, const std::string &val)
	helper function for try_setting_user_defined_value
Protected Attributes inherited from madness::QCCalculationParametersBase
bool	ignore_unknown_keys = true
bool	ignore_unknown_keys_silently = false
ParameterContainerT	parameters
bool	print_debug = false
bool	throw_if_datagroup_not_found = false

Constructor & Destructor Documentation

◆ GeometryParameters() [1/3]

madness::Molecule::GeometryParameters::GeometryParameters ( const GeometryParameters & other )

default

References GeometryParameters().

Referenced by GeometryParameters(), and GeometryParameters().

◆ GeometryParameters() [2/3]

madness::Molecule::GeometryParameters::GeometryParameters	(	World &	world,
		const commandlineparser &	parser )

inline

References GeometryParameters(), e(), input_tag(), madness::QCCalculationParametersBase::is_user_defined(), madness::QCCalculationParametersBase::print(), madness::QCCalculationParametersBase::read_commandline_options(), madness::QCCalculationParametersBase::read_input_and_commandline_options(), set_derived_values(), set_global_convenience_options(), madness::Molecule::tag, and madness::QCCalculationParametersBase::throw_if_datagroup_not_found.

◆ GeometryParameters() [3/3]

madness::Molecule::GeometryParameters::GeometryParameters ( )

inline

References madness::QCCalculationParametersBase::ignore_unknown_keys, madness::QCCalculationParametersBase::ignore_unknown_keys_silently, madness::QCCalculationParametersBase::initialize(), and madness::QCCalculationParametersBase::throw_if_datagroup_not_found.

Member Function Documentation

◆ absolute_path()

std::string madness::Molecule::GeometryParameters::absolute_path ( const std::string & path )

static

make a relative path absolute, relative to the current working directory

Returns path unchanged if it is already absolute or cannot be resolved here – the reader then reports the name as given, which is the more useful diagnostic.

Referenced by set_derived_values().

◆ case_sensitive_keys()

std::set< std::string > madness::Molecule::GeometryParameters::case_sensitive_keys ( ) const

inlineoverridevirtual

source_name is a path (xyz file / input file) – never case-fold it

Reimplemented from madness::QCCalculationParametersBase.

◆ core_type()

std::string madness::Molecule::GeometryParameters::core_type ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ derive_source_type_from_name()

std::string madness::Molecule::GeometryParameters::derive_source_type_from_name	(	const std::string	name,
		const commandlineparser &	parser )

inlinestatic

References madness::name(), and madness::commandlineparser::value().

Referenced by set_derived_values().

◆ eprec()

double madness::Molecule::GeometryParameters::eprec ( ) const

inline

References madness::QCCalculationParametersBase::get().

Referenced by madness::make_restart_plan().

◆ field()

std::vector< double > madness::Molecule::GeometryParameters::field ( ) const

inline

References madness::QCCalculationParametersBase::get().

◆ get_tag()

std::string madness::Molecule::GeometryParameters::get_tag ( ) const

inlineoverridevirtual

Implements madness::QCCalculationParametersBase.

◆ input_tag()

std::string madness::Molecule::GeometryParameters::input_tag ( const commandlineparser & parser )

static

name of the data group carrying the geometry in the input file

The group is spelled geometry (canonical – the moldft/nemo/cc2 decks) or molecule (alias – the madqc decks and the structure library). Returns whichever the input file contains, preferring the canonical name and falling back to it when the file has neither (or does not exist), so that the missing-data-group diagnostic names the documented spelling.

References madness::f, madness::position_stream_to_word(), madness::Molecule::tag, and madness::commandlineparser::value().

Referenced by GeometryParameters().