ProValueArray makes one or more arrays consisting of values for property in a sequence of Element objects. More...

#include <pro_value_array.h>

Inheritance diagram for ProValueArray:

Collaboration diagram for ProValueArray:

Public Member Functions
	ProValueArray (const ElPtr &elem)
	Constructor of ProValueArray class for one Element object. More...

	ProValueArray (const Vec< ElPtr > &elems)
	Constructor of ProValueArray class for a sequence of Element objects. More...

virtual void	prepare () override
	Resize value_trajectories. More...

virtual void	finish () override
	Make results from value_trajectories. More...

void	select (const py::args &args)
	Specify string keys for properties. To use this object, at least one key must be specified. Note that new keys overwrite old keys. More...

const Map< Str, ArrayXXd > &	get_results ()
	Get dictionary from keys for property to two-dimensional arrays of values for the property. Each row of the array corresponds to each snapshot of a simulation, and each column of the array corresponds to each element in array Element objects (for example, each atom in Element objects for atoms). More...

Public Member Functions inherited from Processor
	Processor ()=default
	Constructor of Processor class (default).

virtual bool	run ()
	Run analysis using i th Generator object in generators, where i = i_generator. More...

void	startup ()
	Startup this Processor object. More...

Protected Member Functions
virtual void	run_impl (const int index) override
	Implementation of analysis using an element of generators. More...

Protected Member Functions inherited from Processor
template<class GEN >
void	register_generator (const ShPtr< GEN > &gen)

template<class GEN >
void	register_generators (const Vec< ShPtr< GEN >> &gens)

virtual void	use_generator_at (const int i)
	Call Generator::generate_data of i th Generator object in generators. More...

virtual void	finish_using_generator_at (const int i)
	Call Generator::finish_using_generated_data of i* th Generator object in generators. More...

Private Attributes
Vec< Str >	selected_keys

Map< Str, ArrayXXd >	results

Vec< Map< Str, RowArrayXd > >	value_trajectories

Additional Inherited Members
Protected Attributes inherited from Processor
int	n_generators

Vec< ShPtr< Generator > >	generators

Detailed Description

ProValueArray makes one or more arrays consisting of values for property in a sequence of Element objects.

An object of this class makes one or more two-dimensional arrays consisting of values for property of Element objects stored in generators. These arrays are useful for calculating statistics of property added by Adder's subclass.

About usage in Python, please see pybind::py_pro_value_array.

Definition at line 26 of file pro_value_array.h.

Constructor & Destructor Documentation

◆ ProValueArray() [1/2]

ProValueArray::ProValueArray ( const ElPtr & elem )

Constructor of ProValueArray class for one Element object.

Parameters

elem	An Element object. The parameter is put into generators by register_generator.

Definition at line 20 of file pro_value_array.cpp.

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◆ ProValueArray() [2/2]

ProValueArray::ProValueArray ( const Vec< ElPtr > & elems )

Constructor of ProValueArray class for a sequence of Element objects.

Parameters

elems List of Element objects. If each Element object has an array data, all the array should have the same length. Elements of this parameter is put into generators by register_generators.

Definition at line 28 of file pro_value_array.cpp.

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Member Function Documentation

◆ finish()

void ProValueArray::finish ( )

overridevirtual

Make results from value_trajectories.

Returns: None.

Each row of a value of results corresponds to a value for the corresponding key in each element of value_trajectories.

Reimplemented from Processor.

Definition at line 84 of file pro_value_array.cpp.

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◆ get_results()

const Map< Str, ArrayXXd > & ProValueArray::get_results ( )

Get dictionary from keys for property to two-dimensional arrays of values for the property. Each row of the array corresponds to each snapshot of a simulation, and each column of the array corresponds to each element in array Element objects (for example, each atom in Element objects for atoms).

Returns: results.

Definition at line 125 of file pro_value_array.cpp.

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◆ prepare()

void ProValueArray::prepare ( )

overridevirtual

Resize value_trajectories.

Returns: None.

Reimplemented from Processor.

Definition at line 77 of file pro_value_array.cpp.

◆ run_impl()

void ProValueArray::run_impl ( const int index )

overrideprotectedvirtual

Implementation of analysis using an element of generators.

Parameters

index An index in generators for a Generator object to be analyzed.

Returns: None.

To be compatible with multithreading computation, class members should not be modified in this method. If modification of some members is necessary, please consider defining them as Vec, and modifying only their i th element, where i = index.

I am sorry to say that the best documentation for this method is its source code...

Implements Processor.

Definition at line 36 of file pro_value_array.cpp.

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◆ select()

void ProValueArray::select ( const py::args & args )

Specify string keys for properties. To use this object, at least one key must be specified. Note that new keys overwrite old keys.

Parameters

*args An ordered list of string keys for properties (Python's variable number arguments). Be sure that all Element objects stored in this object has the keys. This parameter is converted to be stored as selected_keys.

Returns: None.

Definition at line 117 of file pro_value_array.cpp.

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Member Data Documentation

◆ results

Map<Str,ArrayXXd> ProValueArray::results

private

Dictionary from keys for property to two-dimensional arrays of values for the property. The keys are same as elements of selected_keys. Each column of the array corresponds to a sequence of the value for each element in array Element objects stored in generators (for example, each atom in Element objects for atoms), and each row of the array corresponds to each Element object of generators.

Definition at line 41 of file pro_value_array.h.

◆ selected_keys

Vec<Str> ProValueArray::selected_keys

private

List of string keys for properties to be targeted.

Definition at line 30 of file pro_value_array.h.

◆ value_trajectories

Vec<Map<Str,RowArrayXd> > ProValueArray::value_trajectories

private

List in which dictionaries from key for property to RowArrayXd of values for the property are stored. Indices in this list corresponds those in generators.

Definition at line 47 of file pro_value_array.h.

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

src/processors/pro_value_array.h
src/processors/pro_value_array.cpp

Public Member Functions

Protected Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ProValueArray() [1/2]

◆ ProValueArray() [2/2]

Member Function Documentation

◆ finish()

◆ get_results()

◆ prepare()

◆ run_impl()

◆ select()

Member Data Documentation

◆ results

◆ selected_keys

◆ value_trajectories