A class allowing for easier building of reaction networks. More...

Collaboration diagram for Scine::Kinetx::NetworkBuilder:

Public Member Functions
	NetworkBuilder ()=default
	Default constructor.

Network	generate ()
	Generates the final network. More...

void	reserve (unsigned int nCompounds, unsigned int nReactions, unsigned int nChannelsPerReaction)
	Reserves space in the underlying data objects, allowing for faster inserts. More...

void	addReaction (std::vector< double > rfs, std::vector< double > rbs, std::vector< std::pair< unsigned int, int >> lhs, std::vector< std::pair< unsigned int, int >> rhs)
	Adds a new reaction to the network, auto expands fields if required. More...

void	addReactionChannel (unsigned int reaction, double rf, double rb)
	Adds a single reaction channel to an existing reaction. More...

void	addCompound (double mass, std::string label="")
	Adds a single new compound to the network. More...

Detailed Description

A class allowing for easier building of reaction networks.

Member Function Documentation

void Scine::Kinetx::NetworkBuilder::addCompound	(	double	mass,
		std::string	label = `""`
	)

Adds a single new compound to the network.

(Expands fields if required.)

Parameters

mass	The molecular mass of the compound to add.
label	Optional: The label of the compound.

void Scine::Kinetx::NetworkBuilder::addReaction	(	std::vector< double >	rfs,
		std::vector< double >	rbs,
		std::vector< std::pair< unsigned int, int >>	lhs,
		std::vector< std::pair< unsigned int, int >>	rhs
	)

Adds a new reaction to the network, auto expands fields if required.

Parameters

rfs	Reaction rates for the forward reaction (one per channel).
rbs	Reaction rates for the backward reaction (one per channel).
lhs	Stoichiometry of the LHS of the reaction. (Format: {{Compound1, Equivalents1}, {Compound1, Equivalents2}, ...}).
rhs	Stoichiometry of the RHS of the reaction. (Format: {{Compound1, Equivalents1}, {Compound1, Equivalents2}, ...}).

void Scine::Kinetx::NetworkBuilder::addReactionChannel	(	unsigned int	reaction,
		double	rf,
		double	rb
	)

Adds a single reaction channel to an existing reaction.

(Expands fields if required.)

Parameters

reaction	The number (index, 0 based) of the reaction to add to.
rf	The reaction rate for the forward reaction.
rb	The reaction rate fot the backward reaction.

Network Scine::Kinetx::NetworkBuilder::generate ( )

Generates the final network.

void Scine::Kinetx::NetworkBuilder::reserve	(	unsigned int	nCompounds,
		unsigned int	nReactions,
		unsigned int	nChannelsPerReaction
	)

Reserves space in the underlying data objects, allowing for faster inserts.

Parameters

nCompounds	The maximum number of compounds.
nReactions	The maximum number of reactions.
nChannelsPerReaction	The maximum number of reaction channels per reaction.

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