Used for calculating chemical equilibrium states. More...
#include <EquilibriumSolver.hpp>
Public Member Functions  
EquilibriumSolver (const ChemicalSystem &system)  
Construct an EquilibriumSolver object with given chemical system.  
EquilibriumSolver (const EquilibriumSpecs &specs)  
Construct an EquilibriumSolver object with given chemical equilibrium specifications.  
EquilibriumSolver (const EquilibriumSolver &other)  
Construct a copy of an EquilibriumSolver object.  
~EquilibriumSolver ()  
Destroy this EquilibriumSolver object.  
auto  operator= (EquilibriumSolver other) > EquilibriumSolver & 
Assign a copy of an EquilibriumSolver object to this.  
auto  setOptions (const EquilibriumOptions &options) > void 
Set the options of the equilibrium solver.  
auto  solve (ChemicalState &state) > EquilibriumResult 
Equilibrate a chemical state. More...  
auto  solve (ChemicalState &state, const EquilibriumRestrictions &restrictions) > EquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions. More...  
auto  solve (ChemicalState &state, const EquilibriumConditions &conditions) > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions. More...  
auto  solve (ChemicalState &state, const EquilibriumConditions &conditions, const EquilibriumRestrictions &restrictions) > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity) > EquilibriumResult 
Equilibrate a chemical state and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumRestrictions &restrictions) > EquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumConditions &conditions) > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumConditions &conditions, const EquilibriumRestrictions &restrictions) > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, ArrayXdConstRef b0) > EquilibriumResult 
Equilibrate a chemical state. More...  
auto  solve (ChemicalState &state, const EquilibriumRestrictions &restrictions, ArrayXdConstRef b0) > EquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions. More...  
auto  solve (ChemicalState &state, const EquilibriumConditions &conditions, ArrayXdConstRef b0) > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions. More...  
auto  solve (ChemicalState &state, const EquilibriumConditions &conditions, const EquilibriumRestrictions &restrictions, ArrayXdConstRef b0) > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, ArrayXdConstRef b0) > EquilibriumResult 
Equilibrate a chemical state and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumRestrictions &restrictions, ArrayXdConstRef b0) > EquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumConditions &conditions, ArrayXdConstRef b0) > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives. More...  
auto  solve (ChemicalState &state, EquilibriumSensitivity &sensitivity, const EquilibriumConditions &conditions, const EquilibriumRestrictions &restrictions, ArrayXdConstRef b0) > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives. More...  
Detailed Description
Used for calculating chemical equilibrium states.
Member Function Documentation
◆ solve() [1/16]
auto solve  (  ChemicalState &  state  )  > EquilibriumResult 
Equilibrate a chemical state.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out)
◆ solve() [2/16]
auto solve  (  ChemicalState &  state, 
const EquilibriumRestrictions &  restrictions  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) restrictions The reactivity restrictions on the amounts of selected species
◆ solve() [3/16]
auto solve  (  ChemicalState &  state, 
const EquilibriumConditions &  conditions  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions.
Solve an equilibrium problem with given chemical state and equilibrium conditions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) conditions The specified constraint conditions to be attained at chemical equilibrium
◆ solve() [4/16]
auto solve  (  ChemicalState &  state, 
const EquilibriumConditions &  conditions,  
const EquilibriumRestrictions &  restrictions  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) conditions The specified constraint conditions to be attained at chemical equilibrium restrictions The reactivity restrictions on the amounts of selected species
◆ solve() [5/16]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity  
)  > EquilibriumResult 
Equilibrate a chemical state and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions
◆ solve() [6/16]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
const EquilibriumRestrictions &  restrictions  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions restrictions The reactivity restrictions on the amounts of selected species
◆ solve() [7/16]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
const EquilibriumConditions &  conditions  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions conditions The specified constraint conditions to be attained at chemical equilibrium
◆ solve() [8/16]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
const EquilibriumConditions &  conditions,  
const EquilibriumRestrictions &  restrictions  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions conditions The specified constraint conditions to be attained at chemical equilibrium restrictions The reactivity restrictions on the amounts of selected species
◆ solve() [9/16]
auto solve  (  ChemicalState &  state, 
ArrayXdConstRef  b0  
)  > EquilibriumResult 
Equilibrate a chemical state.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) b0 The amounts of the conservative components in the chemical equilibrium problem
◆ solve() [10/16]
auto solve  (  ChemicalState &  state, 
const EquilibriumRestrictions &  restrictions,  
ArrayXdConstRef  b0  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) restrictions The reactivity restrictions on the amounts of selected species b0 The amounts of the conservative components in the chemical equilibrium problem
◆ solve() [11/16]
auto solve  (  ChemicalState &  state, 
const EquilibriumConditions &  conditions,  
ArrayXdConstRef  b0  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions.
Solve an equilibrium problem with given chemical state and equilibrium conditions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) conditions The specified constraint conditions to be attained at chemical equilibrium b0 The amounts of the conservative components in the chemical equilibrium problem
◆ solve() [12/16]
auto solve  (  ChemicalState &  state, 
const EquilibriumConditions &  conditions,  
const EquilibriumRestrictions &  restrictions,  
ArrayXdConstRef  b0  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) conditions The specified constraint conditions to be attained at chemical equilibrium restrictions The reactivity restrictions on the amounts of selected species b0 The amounts of the conservative components in the chemical equilibrium problem
◆ solve() [13/16]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
ArrayXdConstRef  b0  
)  > EquilibriumResult 
Equilibrate a chemical state and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions b0 The amounts of the conservative components in the chemical equilibrium problem
◆ solve() [14/16]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
const EquilibriumRestrictions &  restrictions,  
ArrayXdConstRef  b0  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given reactivity restrictions and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions restrictions The reactivity restrictions on the amounts of selected species b0 The amounts of the conservative components in the chemical equilibrium problem
◆ solve() [15/16]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
const EquilibriumConditions &  conditions,  
ArrayXdConstRef  b0  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions conditions The specified constraint conditions to be attained at chemical equilibrium b0 The amounts of the conservative components in the chemical equilibrium problem
◆ solve() [16/16]
auto solve  (  ChemicalState &  state, 
EquilibriumSensitivity &  sensitivity,  
const EquilibriumConditions &  conditions,  
const EquilibriumRestrictions &  restrictions,  
ArrayXdConstRef  b0  
)  > EquilibriumResult 
Equilibrate a chemical state respecting given constraint conditions and reactivity restrictions and compute sensitivity derivatives.
 Parameters

[in,out] state The initial guess for the calculation (in) and the computed equilibrium state (out) [out] sensitivity The sensitivity derivatives of the equilibrium state with respect to given input conditions conditions The specified constraint conditions to be attained at chemical equilibrium restrictions The reactivity restrictions on the amounts of selected species b0 The amounts of the conservative components in the chemical equilibrium problem
The documentation for this class was generated from the following file:
 Reaktoro/Equilibrium/EquilibriumSolver.hpp