Encode a map between the systems of a snythesis and those of a SystemCache. The synthesis is expected to replicate the systems present in the cache, perhaps in a different order, perhaps to varying degrees for each system. More...

#include <synthesis_cache_map.h>

Public Member Functions
int	getCacheSystemCount () const
	Get the number of systems in the associated cache.

int	getSynthesisSystemCount () const
	Get the number of systems in the associated synthesis.

int	getCacheLabelCount () const
	Get the number of labels in the associated cache.

int	getCacheTopologyCount () const
	Get the number of unique topologies in the associated cache.

int	getSynthesisTopologyCount () const
	Get the number of (unique) topologies in the associated synthesis. This will check the coordinate synthesis pointer, then the topology synthesis pointer, and return the number of unique topologies based on the first valid pointer it encounters.

std::vector< int >	getSourceGroup (int query_index) const
	Get a list of all system indices in the synthesis derived from a particular -sys keyword entry (a single system within the cache).

std::vector< int >	getLabelGroup (const std::string &query_label) const
	Get a list of all system indices in the synthesis derived from systems in the cache matching a particular label.

int	getSystemCacheIndex (int synthesis_index) const
	Get the system cache index of a system from the synthesis.

int	getTopologyCacheIndex (int synthesis_index) const
	Get the index of a topology in the cache guiding a system in the synthesis. This might not be the same as the unique topology index for the system referenced in the synthesis itself, if the synthesis uses a subset of the cache's topologies.

int	getLabelCacheIndex (int synthesis_index) const
	Get the system label index of a system from the synthesis.

int	getPartitionCount (SystemGrouping organization) const
	Get the number of partitions that the synthesis should be divided into under any of the methods for grouping systems.

const SystemCache *	getCachePointer () const
	Get a const pointer to the system cache referenced by this map.

const AtomGraphSynthesis *	getTopologySynthesisPointer () const
	Get a const pointer to the coordinate synthesis referenced by this map.

const PhaseSpaceSynthesis *	getCoordinateSynthesisPointer () const
	Get a const pointer to the coordinate synthesis referenced by this map.

const SynthesisCacheMap *	getSelfPointer () const
	Get a const pointer to the object itself (useful when the object has been passed by const reference).

const SynthesisMapReader	data (HybridTargetLevel tier=HybridTargetLevel::HOST) const
	Get an abstract of this map.


	SynthesisCacheMap ()
	The constructor can work with a coordinate or topology synthesis, but in either case requires a pairwise map between the synthesis and the cache. If a synthesis is provided, it will be used to check the correspondence.

	SynthesisCacheMap (const std::vector< int > &cache_origins_in, const SystemCache sc_in, const AtomGraphSynthesis poly_ag_in=nullptr, const PhaseSpaceSynthesis *poly_ps_in=nullptr)

	SynthesisCacheMap (const std::vector< int > &cache_origins_in, const SystemCache &sc_in, const AtomGraphSynthesis &poly_ag_in, const PhaseSpaceSynthesis &poly_ps_in)

	SynthesisCacheMap (const std::vector< int > &cache_origins_in, const SystemCache &sc_in, const AtomGraphSynthesis &poly_ag_in)

	SynthesisCacheMap (const std::vector< int > &cache_origins_in, const SystemCache &sc_in, const PhaseSpaceSynthesis &poly_ps_in)


	SynthesisCacheMap (const SynthesisCacheMap &original)
	The copy and move constructors, as well as assignment operators, must be explicitly defined to handle repair of POINTER-kind Hybrid objects.

	SynthesisCacheMap (SynthesisCacheMap &&original)

SynthesisCacheMap &	operator= (const SynthesisCacheMap &original)

SynthesisCacheMap &	operator= (SynthesisCacheMap &&original)


std::vector< int >	getTopologyGroup (const AtomGraph *query_ag) const
	Get a list of all system indices in the synthesis derived from systems in the cache matching a particular topology.

std::vector< int >	getTopologyGroup (const AtomGraph &query_ag) const


int	getTotalProjection (int query_index, SystemGrouping organization) const
	Get the number of systems in the synthesis associated with a particular system, label, or topology in the cache. If the index is invalid, this function will return zero.

int	getTotalProjection (const AtomGraph *query_ag) const

int	getTotalProjection (const AtomGraph &query_ag) const

int	getTotalProjection (const std::string &query_label) const


void	setCache (const std::vector< int > &cache_origins_in, const SystemCache *sc_in)
	Set the systems cache along with a list of correspondences.

void	setCache (const std::vector< int > &cache_origins_in, const SystemCache &sc_in)


void	setSynthesis (const AtomGraphSynthesis *poly_ag_in)
	Set the PhaseSpaceSynthesis or AtomGraphSynthesis pointers. This will be useful if the map is used to retrieve lists of conformations or coordinate sets from the synthesis.

void	setSynthesis (const AtomGraphSynthesis &poly_ag_in)

void	setSynthesis (const PhaseSpaceSynthesis *poly_ps_in)

void	setSynthesis (const PhaseSpaceSynthesis &poly_ps_in)

Detailed Description

Encode a map between the systems of a snythesis and those of a SystemCache. The synthesis is expected to replicate the systems present in the cache, perhaps in a different order, perhaps to varying degrees for each system.

Constructor & Destructor Documentation

◆ SynthesisCacheMap()

stormm::synthesis::SynthesisCacheMap::SynthesisCacheMap ( const SynthesisCacheMap & original )

The copy and move constructors, as well as assignment operators, must be explicitly defined to handle repair of POINTER-kind Hybrid objects.

Parameters

original	The object to copy or move
other	Another object to copy or move into the present one

Member Function Documentation

◆ getLabelCacheIndex()

int stormm::synthesis::SynthesisCacheMap::getLabelCacheIndex ( int synthesis_index ) const

Get the system label index of a system from the synthesis.

Parameters

synthesis_index Index of the system of interest within the synthesis

◆ getLabelGroup()

std::vector< int > stormm::synthesis::SynthesisCacheMap::getLabelGroup ( const std::string & query_label ) const

Get a list of all system indices in the synthesis derived from systems in the cache matching a particular label.

Parameters

query_label The label of interest

◆ getPartitionCount()

int stormm::synthesis::SynthesisCacheMap::getPartitionCount ( SystemGrouping organization ) const

Get the number of partitions that the synthesis should be divided into under any of the methods for grouping systems.

Parameters

organization The chosen method of grouping systems

◆ getSourceGroup()

std::vector< int > stormm::synthesis::SynthesisCacheMap::getSourceGroup ( int query_index ) const

Get a list of all system indices in the synthesis derived from a particular -sys keyword entry (a single system within the cache).

Parameters

query_index The index of the system of interest within the systems cache

◆ getSystemCacheIndex()

int stormm::synthesis::SynthesisCacheMap::getSystemCacheIndex ( int synthesis_index ) const

Get the system cache index of a system from the synthesis.

Parameters

synthesis_index Index of the system of interest within the synthesis

◆ getTopologyCacheIndex()

int stormm::synthesis::SynthesisCacheMap::getTopologyCacheIndex ( int synthesis_index ) const

Get the index of a topology in the cache guiding a system in the synthesis. This might not be the same as the unique topology index for the system referenced in the synthesis itself, if the synthesis uses a subset of the cache's topologies.

Parameters

synthesis_index Index of the system of interest within the synthesis

◆ getTopologyGroup()

std::vector< int > stormm::synthesis::SynthesisCacheMap::getTopologyGroup ( const AtomGraph * query_ag ) const

Get a list of all system indices in the synthesis derived from systems in the cache matching a particular topology.

Overloaded:

Provide the topology by const pointer
Provide the topology by const reference

Parameters

query_ag The topology of interest

◆ getTotalProjection()

int stormm::synthesis::SynthesisCacheMap::getTotalProjection	(	int	query_index,
		SystemGrouping	organization ) const

Get the number of systems in the synthesis associated with a particular system, label, or topology in the cache. If the index is invalid, this function will return zero.

Overloaded:

Indicate the system, label, or topology by its index in the cache. The following enumerator will determine how the index is interpreted.
Indicate the topology by pointer or reference
Provide the label string

Parameters

query_index	Index of the system, topology, or label within the cache
topology_index	Index of the topology within the cache
label_index	Index of the label within the cache
query_label	Label string to seek out within the cache
query_ag	Topology pointer to seek out within the cache
oganization	The manner in which systems are to be grouped (the setting of this enumeration will determine the interpretation of preceding integer indices and only certain settings will be compatible with preceding label strings or topology pointers)

◆ setCache()

void stormm::synthesis::SynthesisCacheMap::setCache	(	const std::vector< int > &	cache_origins_in,
		const SystemCache *	sc_in )

Set the systems cache along with a list of correspondences.

Overloaded:

Provide a pointer to the cache
Provide a reference to the cache

Parameters

cache_origins_in	System origins in the cache for each system in some synthesis
sc_in	The cache to reference

◆ setSynthesis()

void stormm::synthesis::SynthesisCacheMap::setSynthesis ( const AtomGraphSynthesis * poly_ag_in )

Set the PhaseSpaceSynthesis or AtomGraphSynthesis pointers. This will be useful if the map is used to retrieve lists of conformations or coordinate sets from the synthesis.

Overloaded:

Provide the synthesis by const pointer
Provide the synthesis by const reference

Parameters

poly_ag_in	The topology synthesis of interest
poly_ps_in	The coordinate synthesis of interest

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

src/Synthesis/synthesis_cache_map.h
src/Synthesis/synthesis_cache_map.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ SynthesisCacheMap()

Member Function Documentation

◆ getLabelCacheIndex()

◆ getLabelGroup()

◆ getPartitionCount()

◆ getSourceGroup()

◆ getSystemCacheIndex()

◆ getTopologyCacheIndex()

◆ getTopologyGroup()

◆ getTotalProjection()

◆ setCache()

◆ setSynthesis()