A class for tracking the correspondence of two parameter sets. The parameter sets must be defined as a series of arrays with a 1:1 index mapping among them (i.e. contents of the kth indices of the first, second, and third arrays define the kth parameter set). More...

#include <atomgraph_refinement.h>

Public Member Functions
int	getInputSetParameterCount (int set_index) const
	Get the number of parameters in one of the input sets.

int	getUniqueParameterCount () const
	Get the number of unique parameter sets.

std::vector< T >	getUnion (int comp_idx) const
	Get the union of one of the parameter components.


	ParameterUnion (const T comp_xa, const T comp_ya, const T comp_za, const T comp_wa, const T comp_va, int aparam_count, const T comp_xb, const T comp_yb, const T comp_zb, const T comp_wb, const T comp_vb, int bparam_count, double match_tol=constants::small)
	The constructor takes the parameters for each of two parameter sets one array at a time.

	ParameterUnion (const T comp_xa, const T comp_ya, const T comp_za, int aparam_count_in, const T comp_xb, const T comp_yb, const T comp_zb, int bparam_count_in, double match_tol=constants::small)

	ParameterUnion (const T comp_xa, const T comp_ya, int aparam_count_in, const T comp_xb, const T comp_yb, int bparam_count_in, double match_tol=constants::small)

	ParameterUnion (const T comp_xa, int aparam_count_in, const T comp_xb, int bparam_count_in, double match_tol=constants::small)

	ParameterUnion (const T comp_xa, const T comp_ya, const T comp_za, const T comp_wa, const T *comp_va, int aparam_count_in)

	ParameterUnion (const T comp_xa, const T comp_ya, const T *comp_za, int aparam_count_in)

	ParameterUnion (const T comp_xa, const T comp_ya, int aparam_count_in)

	ParameterUnion (const T *comp_xa, int aparam_count_in)

	ParameterUnion (const std::vector< T > &comp_xa, const std::vector< T > &comp_ya, const std::vector< T > &comp_za, const std::vector< T > &comp_wa, const std::vector< T > &comp_va, const std::vector< T > &comp_xb, const std::vector< T > &comp_yb, const std::vector< T > &comp_zb, const std::vector< T > &comp_wb, const std::vector< T > &comp_vb, double match_tol=constants::small)

	ParameterUnion (const std::vector< T > &comp_xa, const std::vector< T > &comp_ya, const std::vector< T > &comp_za, const std::vector< T > &comp_xb, const std::vector< T > &comp_yb, const std::vector< T > &comp_zb, double match_tol=constants::small)

	ParameterUnion (const std::vector< T > &comp_xa, const std::vector< T > &comp_ya, const std::vector< T > &comp_xb, const std::vector< T > &comp_yb, double match_tol=constants::small)

	ParameterUnion (const std::vector< T > &comp_xa, const std::vector< T > &comp_ya, double match_tol)

	ParameterUnion (const std::vector< T > &comp_xa, const std::vector< T > &comp_ya, const std::vector< T > &comp_za, const std::vector< T > &comp_wa, const std::vector< T > &comp_va)

	ParameterUnion (const std::vector< T > &comp_xa, const std::vector< T > &comp_ya, const std::vector< T > &comp_za)

	ParameterUnion (const std::vector< T > &comp_xa, const std::vector< T > &comp_ya)

	ParameterUnion (const std::vector< T > &comp_xa)


	ParameterUnion (const ParameterUnion &original)=default
	The default copy and move constructors as well as assignment operators are all valid, as there are only Standard Template Library components in the class.

	ParameterUnion (ParameterUnion &&original)=default

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

ParameterUnion &	operator= (ParameterUnion &&original)=default


const std::vector< int > &	getCorrespondence (int set_index) const
	Get the correspondence between the input parameter sets and the consensus tables within the object.

int	getCorrespondence (int set_index, int param_index) const


void	addSet (const T comp_x, const T comp_y, const T comp_z, const T comp_w, const T *comp_v, int nparm, double tol=constants::small)
	Add a set of parameters to the existing union.

void	addSet (const T comp_x, const T comp_y, const T *comp_z, int nparm, double tol=constants::small)

void	addSet (const T comp_x, const T comp_y, int nparm, double tol=constants::small)

void	addSet (const T *comp_x, int nparm, double tol=constants::small)

void	addSet (const std::vector< T > &comp_x, const std::vector< T > &comp_y, const std::vector< T > &comp_z, const std::vector< T > &comp_w, const std::vector< T > &comp_v, double tol=constants::small)

void	addSet (const std::vector< T > &comp_x, const std::vector< T > &comp_y, const std::vector< T > &comp_z, double tol=constants::small)

void	addSet (const std::vector< T > &comp_x, const std::vector< T > &comp_y, double tol=constants::small)

Detailed Description

template<typename T>
class stormm::topology::ParameterUnion< T >

A class for tracking the correspondence of two parameter sets. The parameter sets must be defined as a series of arrays with a 1:1 index mapping among them (i.e. contents of the kth indices of the first, second, and third arrays define the kth parameter set).

Constructor & Destructor Documentation

◆ ParameterUnion() [1/2]

template<typename T>

stormm::topology::ParameterUnion< T >::ParameterUnion	(	const T *	comp_xa,
		const T *	comp_ya,
		const T *	comp_za,
		const T *	comp_wa,
		const T *	comp_va,
		int	aparam_count,
		const T *	comp_xb,
		const T *	comp_yb,
		const T *	comp_zb,
		const T *	comp_wb,
		const T *	comp_vb,
		int	bparam_count,
		double	match_tol = constants::small )

explicit

The constructor takes the parameters for each of two parameter sets one array at a time.

Overloaded:

Provide the inputs as C-style arrays
Provide the inputs as Standard Template Library vectors

Parameters

comp_xa	The first component of parameters in the first set
comp_ya	The first (required) component of parameters in the first set
comp_za	The third (optional) component of parameters in the first set
aparam_count	The number of parameters in the first set
comp_xb	The first component of parameters in the second set
comp_yb	The second (required) component of parameters in the second set
comp_zb	The third (optional) component of parameters in the second set
bparam_count	The number of parameters in the second set
match_tol	Tolerance by which to declare two parameters match

◆ ParameterUnion() [2/2]

template<typename T>

stormm::topology::ParameterUnion< T >::ParameterUnion ( const ParameterUnion< T > & original )

default

The default copy and move constructors as well as assignment operators are all valid, as there are only Standard Template Library components in the class.

Parameters

original	The original object to copy or move
other	An existing object placed on the right-hand side of the assignment statement

Member Function Documentation

◆ addSet()

template<typename T>

void stormm::topology::ParameterUnion< T >::addSet	(	const T *	comp_x,
		const T *	comp_y,
		const T *	comp_z,
		const T *	comp_w,
		const T *	comp_v,
		int	nparm,
		double	tol = constants::small )

Add a set of parameters to the existing union.

Overloaded:

Provide C-style arrays with a trusted length
Provide Standard Template Library vectors for the input

Parameters

comp_x	The first component of the parameter set to include
comp_y	The (required) second component of the parameter set to include
comp_z	The (optional) third component of the parameter set to include
nparm	The trusted length of comp_x, comp_y, and comp_z
tol	The tolerance for declaring a new parameter to match an existing one

◆ getCorrespondence()

template<typename T>

const std::vector< int > & stormm::topology::ParameterUnion< T >::getCorrespondence ( int set_index ) const

Get the correspondence between the input parameter sets and the consensus tables within the object.

Overloaded:

Provide the input set index (alone) to obtain a list of correspondences for every parameter in the input set
Provide the input set index as well as the index of a parameter within that set to obtain a specific parameter's place in the consensus tables

Parameters

set_index	Index of the input parameter set
param_index	The index of a particular parameter within the set

◆ getInputSetParameterCount()

template<typename T>

int stormm::topology::ParameterUnion< T >::getInputSetParameterCount ( int set_index ) const

Get the number of parameters in one of the input sets.

Parameters

set_index The index of the set of interest. There is no other description, such as which topology the set came from, stored within the object. This object serves some constructors of the AtomGraph class, and therefore cannot include things for which it is a dependency.

◆ getUnion()

template<typename T>

std::vector< T > stormm::topology::ParameterUnion< T >::getUnion ( int comp_idx ) const

Get the union of one of the parameter components.

Parameters

comp_idx Index of the component to retrieve. Acceptable values include 0, 1, or 2.

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

src/Topology/atomgraph_refinement.h

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ ParameterUnion() [1/2]

◆ ParameterUnion() [2/2]

Member Function Documentation

◆ addSet()

◆ getCorrespondence()

◆ getInputSetParameterCount()

◆ getUnion()