EquilibriumSetup Class Reference

Used to construct the optimization problem for a chemical equilibrium calculation. More...

#include <EquilibriumSetup.hpp>

Public Member Functions
	EquilibriumSetup (EquilibriumSpecs const &specs)
	Construct an EquilibriumSetup object with given specifications.
	EquilibriumSetup (EquilibriumSetup const &other)
	Construct a copy of an EquilibriumSetup object.
	~EquilibriumSetup ()
	Destroy this EquilibriumSetup object.
auto	operator= (EquilibriumSetup other) -> EquilibriumSetup &
	Assign a copy of an EquilibriumSetup object to this.
auto	setOptions (EquilibriumOptions const &options) -> void
	Set the options for the solution of the equilibrium problem.
auto	dims () const -> EquilibriumDims const &
	Return the dimensions of the variables in the equilibrium problem.
auto	options () const -> EquilibriumOptions const &
	Return the options for the solution of the equilibrium problem.
auto	Aex () const -> MatrixXdConstRef
	Return the coefficient matrix Aex in the optimization problem.
auto	Aen () const -> MatrixXdConstRef
	Return the block Aen corresponding to variables n in the coefficient matrix Aex = [Aen Aeq] of the optimization problem.
auto	Aeq () const -> MatrixXdConstRef
	Return the block Aeq corresponding to variables n in the coefficient matrix Aex = [Aen Aeq] of the optimization problem.
auto	Aep () const -> MatrixXdConstRef
	Return the coefficient matrix Aep in the optimization problem.
auto	assembleLowerBoundsVector (EquilibriumRestrictions const &restrictions, ChemicalState const &state0) const -> VectorXd
	Assemble the lower bound vector xlower in the optimization problem where x = (n, q). More...
auto	assembleUpperBoundsVector (EquilibriumRestrictions const &restrictions, ChemicalState const &state0) const -> VectorXd
	Assemble the upper bound vector xupper in the optimization problem where x = (n, q). More...
auto	update (VectorXrConstRef x, VectorXrConstRef p, VectorXrConstRef w) -> void
	Update the chemical potentials and residuals of the equilibrium constraints. More...
auto	updateGradX (VectorXlConstRef ibasicvars) -> void
	Update the derivatives of the chemical potentials and residuals of the equilibrium constraints with respect to x. More...
auto	updateGradP () -> void
	Update the derivatives of the chemical potentials and residuals of the equilibrium constraints with respect to p.
auto	updateGradW () -> void
	Update the derivatives of the chemical potentials and residuals of the equilibrium constraints with respect to w.
auto	getGibbsEnergy () -> real
	Get the updated Gibbs energy value.
auto	getGibbsGradX () -> VectorXdConstRef
	Get the updated gradient vector of the Gibbs energy with respect to x.
auto	getGibbsHessianX () -> MatrixXdConstRef
	Get the updated Hessian matrix of the Gibbs energy with respect to x.
auto	getGibbsHessianP () -> MatrixXdConstRef
	Get the updated Hessian matrix of the Gibbs energy with respect to p.
auto	getGibbsHessianC () -> MatrixXdConstRef
	Get the updated Hessian matrix of the Gibbs energy with respect to c.
auto	getConstraintResiduals () -> MatrixXdConstRef
	Get the updated residuals of the equilibrium constraints.
auto	getConstraintResidualsGradX () -> MatrixXdConstRef
	Get the updated Jacobian of the equilibrium constraints with respect to x.
auto	getConstraintResidualsGradP () -> MatrixXdConstRef
	Get the updated Jacobian of the equilibrium constraints with respect to p.
auto	getConstraintResidualsGradC () -> MatrixXdConstRef
	Get the updated Jacobian of the equilibrium constraints with respect to c.
auto	usingPartiallyExactDerivatives () -> bool
	Return true if partially exact derivatives are adopted for the Hessian matrix Hxx.
auto	usingDiagonalApproxDerivatives () -> bool
	Return true if a diagonal structure is adopted for the Hessian matrix Hxx.
auto	assembleChemicalPropsJacobianBegin () -> void
	Enable recording of derivatives of the chemical properties with respect to *(n, p, w)* to construct its full Jacobian matrix. More...
auto	assembleChemicalPropsJacobianEnd () -> void
	Disable recording of derivatives of the chemical properties with respect to *(n, p, w)* to indicate the end of the full Jacobian matrix construction.
auto	equilibriumProps () const -> EquilibriumProps const &
	Return the current chemical properties of the system as an EquilibriumProps object.
auto	chemicalProps () const -> ChemicalProps const &
	Return the current chemical properties of the system as a ChemicalProps object.

Detailed Description

Used to construct the optimization problem for a chemical equilibrium calculation.

Member Function Documentation

assembleLowerBoundsVector()

auto assembleLowerBoundsVector	(	EquilibriumRestrictions const &	restrictions,
		ChemicalState const &	state0
	)		const -> VectorXd

Assemble the lower bound vector xlower in the optimization problem where x = (n, q).

Parameters

restrictions	The lower and upper bounds information of the species.
state0	The initial chemical state of the system.

assembleUpperBoundsVector()

auto assembleUpperBoundsVector	(	EquilibriumRestrictions const &	restrictions,
		ChemicalState const &	state0
	)		const -> VectorXd

Assemble the upper bound vector xupper in the optimization problem where x = (n, q).

Parameters

restrictions	The lower and upper bounds information of the species.
state0	The initial chemical state of the system.

update()

auto update	(	VectorXrConstRef	x,
		VectorXrConstRef	p,
		VectorXrConstRef	w
	)		-> void

Update the chemical potentials and residuals of the equilibrium constraints.

Parameters

x	The amounts of the species and implicit titrants, \(x = (n, q)\).
p	The values of the p control variables (e.g., temperature, pressure, and/or amounts of explicit titrants).
w	The input variables w in the chemical equilibrium problem.

updateGradX()

auto updateGradX

(

VectorXlConstRef

ibasicvars

)

-> void

Update the derivatives of the chemical potentials and residuals of the equilibrium constraints with respect to x.

Parameters

ibasicvars

The indices of the current basic variables in x.

assembleChemicalPropsJacobianBegin()

auto assembleChemicalPropsJacobianBegin

(

)

-> void

Enable recording of derivatives of the chemical properties with respect to *(n, p, w)* to construct its full Jacobian matrix.

Consider a series of forward automatic differentiation passes to compute the partial derivatives of the chemical properties with respect to the variables *(n, p, w)*. Use this method before these operations so that these derivatives are recorded in this EquilibriumProps object. At the end of all forward passes, the full Jacobian of the chemical properties will have been constructed.

Note

Call assembleChemicalPropsJacobianEnd after these forward passes have ended to eliminates the minor overhead of recording derivatives.

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

• Reaktoro/Equilibrium/EquilibriumSetup.hpp