PGE_function

Partitioning Gibbs Energy routine

The routine is the core of MAGEMin algorithm and is constructed around the Gibbs-Duhem constraint. It for a coupled system of 3 equations:

• mass constraint with phase fraction expressed as function of chemical potential of pure components

• sum of endmember fractions within a solution phase must be equal to 1.0

• delta_G of pure phase must lie on the G_hyperplane

void PGE_print(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Partitioning Gibbs Energy function

global_variable PGE_residual_update(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Ipdate mass-constraint residual

global_variable PGE_update_mu(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Function to update chemical potential of endmembers (mui)

global_variable PGE_update_xi(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Partitioning Gibbs Energy function

void PGE_build_Jacobian(double *A, bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp, int nEntry)

function to fill LHS (J)

void PGE_build_gradient(double *b, bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp, int nEntry)

function to fill RHS gradient

global_variable PGE_update_solution(global_variable gv, bulk_info z_b, csd_phase_set *cp)

Partitioning Gibbs Energy function

global_variable PGE_solver(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Partitioning Gibbs Energy function

global_variable PGE_inner_loop(bulk_info z_b, simplex_data *splx_data, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Partitioning Gibbs Energy function

global_variable PGE_inner_loop2(bulk_info z_b, simplex_data *splx_data, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Partitioning Gibbs Energy function

global_variable run_LP(bulk_info z_b, simplex_data *splx_data, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db)

function to run simplex linear programming during PGE with pseudocompounds

global_variable run_LP_ig(bulk_info z_b, simplex_data *splx_data, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db)

function to run simplex linear programming during PGE with pseudocompounds

global_variable init_LP(bulk_info z_b, simplex_data *splx_data, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

function to run simplex linear programming during PGE with pseudocompounds

global_variable update_cp_after_LP(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

function to run simplex linear programming during PGE with pseudocompounds

global_variable LP(bulk_info z_b, global_variable gv, obj_type *SS_objective, simplex_data *splx_data, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Main LP routine

global_variable PGE(bulk_info z_b, global_variable gv, obj_type *SS_objective, simplex_data *splx_data, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Main PGE routine