diff --git a/Project.toml b/Project.toml index 64b209a..13f05f2 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "MAGEMin_C" uuid = "e5d170eb-415a-4524-987b-12f1bce1ddab" authors = ["Boris Kaus & Nicolas Riel "] -version = "1.5.6" +version = "1.5.7" [deps] CEnum = "fa961155-64e5-5f13-b03f-caf6b980ea82" @@ -17,6 +17,6 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" CEnum = "0.4" DataFrames = "1.6.1" CSV = "0.10.14" -MAGEMin_jll = "1.5.2 - 1.5.2" +MAGEMin_jll = "1.5.3 - 1.5.3" ProgressMeter = "1" julia = "1.6" diff --git a/gen/epilogue.jl b/gen/epilogue.jl index 04ce0b2..b4fca70 100644 --- a/gen/epilogue.jl +++ b/gen/epilogue.jl @@ -19,6 +19,7 @@ struct SS_data Vs::Cdouble Comp::Vector{Cdouble} Comp_wt::Vector{Cdouble} + Comp_apfu::Vector{Cdouble} compVariables::Vector{Cdouble} compVariablesNames::Vector{String} siteFractions::Vector{Cdouble} @@ -29,12 +30,14 @@ struct SS_data emChemPot::Vector{Cdouble} emComp::Vector{Vector{Float64}} emComp_wt::Vector{Vector{Float64}} + emComp_apfu::Vector{Vector{Float64}} end function Base.convert(::Type{SS_data}, a::stb_SS_phases) return SS_data(a.f, a.G, a.deltaG, a.V, a.alpha, a.entropy, a.enthalpy, a.cp, a.rho, a.bulkMod, a.shearMod, a.Vp, a.Vs, unsafe_wrap( Vector{Cdouble}, a.Comp, a.nOx), unsafe_wrap( Vector{Cdouble}, a.Comp_wt, a.nOx), + unsafe_wrap( Vector{Cdouble}, a.Comp_apfu, a.nOx), unsafe_wrap( Vector{Cdouble}, a.compVariables, a.n_xeos), unsafe_string.( unsafe_wrap( Vector{Ptr{Int8}}, a.compVariablesNames,a.n_xeos)), unsafe_wrap( Vector{Cdouble}, a.siteFractions, a.n_sf), @@ -44,7 +47,8 @@ function Base.convert(::Type{SS_data}, a::stb_SS_phases) unsafe_wrap( Vector{Cdouble}, a.emFrac_wt, a.n_em), unsafe_wrap( Vector{Cdouble}, a.emChemPot, a.n_em), unsafe_wrap.(Vector{Cdouble}, unsafe_wrap( Vector{Ptr{Cdouble}}, a.emComp, a.n_em), a.nOx), - unsafe_wrap.(Vector{Cdouble}, unsafe_wrap( Vector{Ptr{Cdouble}}, a.emComp_wt, a.n_em), a.nOx) ) + unsafe_wrap.(Vector{Cdouble}, unsafe_wrap( Vector{Ptr{Cdouble}}, a.emComp_wt, a.n_em), a.nOx), + unsafe_wrap.(Vector{Cdouble}, unsafe_wrap( Vector{Ptr{Cdouble}}, a.emComp_apfu, a.n_em), a.nOx) ) end # metastable phases @@ -92,12 +96,14 @@ struct PP_data Vs::Cdouble Comp::Vector{Cdouble} Comp_wt::Vector{Cdouble} + Comp_apfu::Vector{Cdouble} end function Base.convert(::Type{PP_data}, a::stb_PP_phases) return PP_data(a.f, a.G, a.deltaG, a.V, a.alpha, a.entropy, a.enthalpy, a.cp, a.rho, a.bulkMod, a.shearMod, a.Vp, a.Vs, unsafe_wrap(Vector{Cdouble},a.Comp, a.nOx), - unsafe_wrap(Vector{Cdouble},a.Comp_wt, a.nOx)) + unsafe_wrap(Vector{Cdouble},a.Comp_wt, a.nOx), + unsafe_wrap(Vector{Cdouble},a.Comp_apfu, a.nOx)) end diff --git a/gen/magemin_library.jl b/gen/magemin_library.jl index d516cb4..b16cda7 100644 --- a/gen/magemin_library.jl +++ b/gen/magemin_library.jl @@ -638,6 +638,7 @@ mutable struct global_variables numPoint::Cint global_ite::Cint H2O_id::Cint + S_id::Cint Al2O3_id::Cint K2O_id::Cint O_id::Cint @@ -1033,6 +1034,8 @@ struct stb_SS_phases emComp::Ptr{Ptr{Cdouble}} Comp_wt::Ptr{Cdouble} emComp_wt::Ptr{Ptr{Cdouble}} + Comp_apfu::Ptr{Cdouble} + emComp_apfu::Ptr{Ptr{Cdouble}} end const stb_SS_phase = stb_SS_phases @@ -1073,6 +1076,7 @@ struct stb_PP_phases Vs::Cdouble Comp::Ptr{Cdouble} Comp_wt::Ptr{Cdouble} + Comp_apfu::Ptr{Cdouble} end const stb_PP_phase = stb_PP_phases @@ -1170,6 +1174,10 @@ function get_bulk_ultramafic(gv) ccall((:get_bulk_ultramafic, libMAGEMin), global_variable, (global_variable,), gv) end +function get_bulk_ultramafic_ext(gv) + ccall((:get_bulk_ultramafic_ext, libMAGEMin), global_variable, (global_variable,), gv) +end + mutable struct Database PP_ref_db::Ptr{PP_ref} SS_ref_db::Ptr{SS_ref} @@ -1237,6 +1245,10 @@ function TC_SS_init_um(SS_init, gv) ccall((:TC_SS_init_um, libMAGEMin), Cvoid, (Ptr{SS_init_type}, global_variable), SS_init, gv) end +function TC_SS_init_um_ext(SS_init, gv) + ccall((:TC_SS_init_um_ext, libMAGEMin), Cvoid, (Ptr{SS_init_type}, global_variable), SS_init, gv) +end + function TC_SS_init(SS_init, gv) ccall((:TC_SS_init, libMAGEMin), Cvoid, (Ptr{SS_init_type}, global_variable), SS_init, gv) end @@ -1269,6 +1281,10 @@ function G_SS_um_EM_function(gv, SS_ref_db, EM_dataset, z_b, name) ccall((:G_SS_um_EM_function, libMAGEMin), SS_ref, (global_variable, SS_ref, Cint, bulk_info, Ptr{Cchar}), gv, SS_ref_db, EM_dataset, z_b, name) end +function G_SS_um_ext_EM_function(gv, SS_ref_db, EM_dataset, z_b, name) + ccall((:G_SS_um_ext_EM_function, libMAGEMin), SS_ref, (global_variable, SS_ref, Cint, bulk_info, Ptr{Cchar}), gv, SS_ref_db, EM_dataset, z_b, name) +end + mutable struct em_datas C::NTuple{14, Cdouble} ElShearMod::Cdouble @@ -1303,6 +1319,10 @@ function TC_um_objective_init_function(SS_objective, gv) ccall((:TC_um_objective_init_function, libMAGEMin), Cvoid, (Ptr{obj_type}, global_variable), SS_objective, gv) end +function TC_um_ext_objective_init_function(SS_objective, gv) + ccall((:TC_um_ext_objective_init_function, libMAGEMin), Cvoid, (Ptr{obj_type}, global_variable), SS_objective, gv) +end + function TC_SS_objective_init_function(SS_objective, gv) ccall((:TC_SS_objective_init_function, libMAGEMin), Cvoid, (Ptr{obj_type}, global_variable), SS_objective, gv) end @@ -1566,6 +1586,18 @@ function obj_um_po(n, x, grad, SS_ref_db) ccall((:obj_um_po, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db) end +function obj_ume_pl4tr(n, x, grad, SS_ref_db) + ccall((:obj_ume_pl4tr, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db) +end + +function obj_ume_hb(n, x, grad, SS_ref_db) + ccall((:obj_ume_hb, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db) +end + +function obj_ume_aug(n, x, grad, SS_ref_db) + ccall((:obj_ume_aug, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db) +end + function obj_aq17(n, x, grad, SS_ref_db) ccall((:obj_aq17, libMAGEMin), Cdouble, (Cuint, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cvoid}), n, x, grad, SS_ref_db) end @@ -1590,6 +1622,10 @@ function TC_um_PC_init(PC_read, gv) ccall((:TC_um_PC_init, libMAGEMin), Cvoid, (Ptr{PC_type}, global_variable), PC_read, gv) end +function TC_um_ext_PC_init(PC_read, gv) + ccall((:TC_um_ext_PC_init, libMAGEMin), Cvoid, (Ptr{PC_type}, global_variable), PC_read, gv) +end + # typedef void ( * sf_type ) ( unsigned m , double * result , unsigned n , const double * x , double * grad , void * data ) const sf_type = Ptr{Cvoid} @@ -1616,6 +1652,10 @@ function TC_um_NLopt_opt_init(NLopt_opt, gv) ccall((:TC_um_NLopt_opt_init, libMAGEMin), Cvoid, (Ptr{NLopt_type}, global_variable), NLopt_opt, gv) end +function TC_um_ext_NLopt_opt_init(NLopt_opt, gv) + ccall((:TC_um_ext_NLopt_opt_init, libMAGEMin), Cvoid, (Ptr{NLopt_type}, global_variable), NLopt_opt, gv) +end + function TC_NLopt_opt_init(NLopt_opt, gv) ccall((:TC_NLopt_opt_init, libMAGEMin), Cvoid, (Ptr{NLopt_type}, global_variable), NLopt_opt, gv) end @@ -1678,6 +1718,7 @@ mutable struct oxide_datas oxMass::NTuple{15, Cdouble} atPerOx::NTuple{15, Cdouble} ElEntropy::NTuple{15, Cdouble} + OPerOx::NTuple{15, Cdouble} oxide_datas() = new() end @@ -1791,6 +1832,32 @@ end const ultramafic_dataset = ultramafic_datasets +mutable struct ultramafic_ext_datasets + ds_version::Cint + n_ox::Cint + n_pp::Cint + n_ss::Cint + ox::NTuple{9, NTuple{20, Cchar}} + PP::NTuple{21, NTuple{20, Cchar}} + SS::NTuple{15, NTuple{20, Cchar}} + verifyPC::NTuple{15, Cint} + n_SS_PC::NTuple{15, Cint} + SS_PC_stp::NTuple{15, Cdouble} + PC_df_add::Cdouble + solver_switch_T::Cdouble + min_melt_T::Cdouble + inner_PGE_ite::Cdouble + max_n_phase::Cdouble + max_g_phase::Cdouble + max_fac::Cdouble + merge_value::Cdouble + re_in_n::Cdouble + obj_tol::Cdouble + ultramafic_ext_datasets() = new() +end + +const ultramafic_ext_dataset = ultramafic_ext_datasets + function global_variable_TC_init(gv, z_b) ccall((:global_variable_TC_init, libMAGEMin), global_variable, (global_variable, Ptr{bulk_info}), gv, z_b) end @@ -2328,6 +2395,7 @@ struct SS_data Vs::Cdouble Comp::Vector{Cdouble} Comp_wt::Vector{Cdouble} + Comp_apfu::Vector{Cdouble} compVariables::Vector{Cdouble} compVariablesNames::Vector{String} siteFractions::Vector{Cdouble} @@ -2338,12 +2406,14 @@ struct SS_data emChemPot::Vector{Cdouble} emComp::Vector{Vector{Float64}} emComp_wt::Vector{Vector{Float64}} + emComp_apfu::Vector{Vector{Float64}} end function Base.convert(::Type{SS_data}, a::stb_SS_phases) return SS_data(a.f, a.G, a.deltaG, a.V, a.alpha, a.entropy, a.enthalpy, a.cp, a.rho, a.bulkMod, a.shearMod, a.Vp, a.Vs, unsafe_wrap( Vector{Cdouble}, a.Comp, a.nOx), unsafe_wrap( Vector{Cdouble}, a.Comp_wt, a.nOx), + unsafe_wrap( Vector{Cdouble}, a.Comp_apfu, a.nOx), unsafe_wrap( Vector{Cdouble}, a.compVariables, a.n_xeos), unsafe_string.( unsafe_wrap( Vector{Ptr{Int8}}, a.compVariablesNames,a.n_xeos)), unsafe_wrap( Vector{Cdouble}, a.siteFractions, a.n_sf), @@ -2353,7 +2423,8 @@ function Base.convert(::Type{SS_data}, a::stb_SS_phases) unsafe_wrap( Vector{Cdouble}, a.emFrac_wt, a.n_em), unsafe_wrap( Vector{Cdouble}, a.emChemPot, a.n_em), unsafe_wrap.(Vector{Cdouble}, unsafe_wrap( Vector{Ptr{Cdouble}}, a.emComp, a.n_em), a.nOx), - unsafe_wrap.(Vector{Cdouble}, unsafe_wrap( Vector{Ptr{Cdouble}}, a.emComp_wt, a.n_em), a.nOx) ) + unsafe_wrap.(Vector{Cdouble}, unsafe_wrap( Vector{Ptr{Cdouble}}, a.emComp_wt, a.n_em), a.nOx), + unsafe_wrap.(Vector{Cdouble}, unsafe_wrap( Vector{Ptr{Cdouble}}, a.emComp_apfu, a.n_em), a.nOx) ) end # metastable phases @@ -2401,12 +2472,14 @@ struct PP_data Vs::Cdouble Comp::Vector{Cdouble} Comp_wt::Vector{Cdouble} + Comp_apfu::Vector{Cdouble} end function Base.convert(::Type{PP_data}, a::stb_PP_phases) return PP_data(a.f, a.G, a.deltaG, a.V, a.alpha, a.entropy, a.enthalpy, a.cp, a.rho, a.bulkMod, a.shearMod, a.Vp, a.Vs, unsafe_wrap(Vector{Cdouble},a.Comp, a.nOx), - unsafe_wrap(Vector{Cdouble},a.Comp_wt, a.nOx)) + unsafe_wrap(Vector{Cdouble},a.Comp_wt, a.nOx), + unsafe_wrap(Vector{Cdouble},a.Comp_apfu, a.nOx)) end diff --git a/julia/MAGEMin_wrappers.jl b/julia/MAGEMin_wrappers.jl index 29086f7..321cff3 100644 --- a/julia/MAGEMin_wrappers.jl +++ b/julia/MAGEMin_wrappers.jl @@ -168,7 +168,7 @@ end """ Holds the overriding Ws parameters -0 = "mp", 1 = "mb", 2 = "ig", 3 = "igd", 4 = "um", 5 = "ige", 6 = "alk" +0 = "mp", 1 = "mb", 2 = "ig", 3 = "igd", 4 = "um", 5 = "ume", 6 = "alk" """ mutable struct W_Data SS_id :: Vector{Int64} @@ -182,8 +182,8 @@ end """ function retrieve_solution_phase_information(dtb) - db_inf = db_infos[db_infos("mp", "Metapelite (White et al., 2014)", ss_infos[ss_infos("liq", 8, 7, ["none", "q4L", "abL", "kspL", "anL", "slL", "fo2L", "fa2L", "h2oL"], ["none", "q", "fsp", "na", "an", "ol", "x", "h2o"]), ss_infos("fsp", 3, 2, ["none", "ab", "an", "san"], ["none", "ca", "k"]), ss_infos("bi", 7, 6, ["none", "phl", "annm", "obi", "east", "tbi", "fbi", "mmbi"], ["none", "x", "m", "y", "f", "t", "Q"]), ss_infos("g", 5, 4, ["none", "py", "alm", "spss", "gr", "kho"], ["none", "x", "z", "m", "f"]), ss_infos("ep", 3, 2, ["none", "cz", "ep", "fep"], ["none", "f", "Q"]), ss_infos("ma", 6, 5, ["none", "mut", "celt", "fcelt", "pat", "ma", "fmu"], ["none", "x", "y", "f", "n", "c"]), ss_infos("mu", 6, 5, ["none", "mut", "cel", "fcel", "pat", "ma", "fmu"], ["none", "x", "y", "f", "n", "c"]), ss_infos("opx", 7, 6, ["none", "en", "fs", "fm", "mgts", "fopx", "mnopx", "odi"], ["none", "x", "m", "y", "f", "c", "Q"]), ss_infos("sa", 5, 4, ["none", "spr4", "spr5", "fspm", "spro", "ospr"], ["none", "x", "y", "f", "Q"]), ss_infos("cd", 4, 3, ["none", "crd", "fcrd", "hcrd", "mncd"], ["none", "x", "m", "h"]), ss_infos("st", 5, 4, ["none", "mstm", "fst", "mnstm", "msto", "mstt"], ["none", "x", "m", "f", "t"]), ss_infos("chl", 8, 7, ["none", "clin", "afchl", "ames", "daph", "ochl1", "ochl4", "f3clin", "mmchl"], ["none", "x", "y", "f", "m", "QAl", "Q1", "Q4"]), ss_infos("ctd", 4, 3, ["none", "mctd", "fctd", "mnct", "ctdo"], ["none", "x", "m", "f"]), ss_infos("sp", 4, 3, ["none", "herc", "sp", "mt", "usp"], ["none", "x", "y", "z"]), ss_infos("ilmm", 5, 4, ["none", "oilm", "dilm", "dhem", "geik", "pnt"], ["none", "i", "g", "m", "Q"])], ["liq", "fsp", "bi", "g", "ep", "ma", "mu", "opx", "sa", "cd", "st", "chl", "ctd", "sp", "ilmm"], ["q", "crst", "trd", "coe", "stv", "ky", "sill", "and", "ru", "sph", "O2", "H2O", "qfm", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"]), db_infos("mb", "Metabasite (Green et al., 2016)", ss_infos[ss_infos("sp", 4, 3, ["none", "0\x92>\x02", "\xf0\x1c\xfd\x02", "", "\xe0\xd9\x11\x02"], ["none", "", "", "\xf0[\f\xc0\xfd~"]), ss_infos("opx", 6, 5, ["none", "en", "fs", "fm", "mgts", "fopx", "odi"], ["none", "x", "y", "f", "c", "Q"]), ss_infos("fsp", 3, 2, ["none", "ab", "an", "san"], ["none", "ca", "k"]), ss_infos("liq", 9, 8, ["none", "q4L", "abL", "kspL", "wo1L", "sl1L", "fa2L", "fo2L", "h2oL", "anoL"], ["none", "q", "fsp", "na", "wo", "sil", "ol", "x", "yan"]), ss_infos("mu", 6, 5, ["none", "mu", "cel", "fcel", "pa", "mam", "fmu"], ["none", "x", "y", "f", "n", "c"]), ss_infos("ilm", 3, 2, ["none", "oilm", "dilm", "dhem"], ["none", "x", "Q"]), ss_infos("ol", 2, 1, ["none", "fo", "fa"], ["none", "x"]), ss_infos("hb", 11, 10, ["none", "tr", "tsm", "prgm", "glm", "cumm", "grnm", "a", "b", "mrb", "kprg", "tts"], ["none", "x", "y", "z", "a", "k", "c", "f", "t", "Q1", "Q2"]), ss_infos("ep", 3, 2, ["none", "cz", "ep", "fep"], ["none", "f", "Q"]), ss_infos("g", 4, 3, ["none", "py", "alm", "gr", "kho"], ["none", "x", "z", "f"]), ss_infos("chl", 7, 6, ["none", "clin", "afchl", "ames", "daph", "ochl1", "ochl4", "f3clin"], ["none", "x", "y", "f", "QAl", "Q1", "Q4"]), ss_infos("bi", 6, 5, ["none", "phl", "annm", "obi", "east", "tbi", "fbi"], ["none", "x", "y", "f", "t", "Q"]), ss_infos("dio", 7, 6, ["none", "jd", "di", "hed", "acmm", "om", "cfm", "jac"], ["none", "x", "j", "t", "c", "Qaf", "Qfm"]), ss_infos("abc", 2, 1, ["none", "abm", "anm"], ["none", "ca"]), ss_infos("spn", 3, 2, ["none", "herc", "sp", "usp"], ["none", "x", "y"])], ["sp", "opx", "fsp", "liq", "mu", "ilm", "ol", "hb", "ep", "g", "chl", "bi", "dio", "abc", "spn"], ["q", "crst", "trd", "coe", "law", "ky", "sill", "and", "ru", "sph", "sph", "ab", "H2O", "qfm", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"]), db_infos("ig", "Igneous (Holland et al., 2018)", ss_infos[ss_infos("spn", 8, 7, ["none", "nsp", "isp", "nhc", "ihc", "nmt", "imt", "pcr", "qndm"], ["none", "x", "y", "c", "t", "Q1", "Q2", "Q3"]), ss_infos("bi", 6, 5, ["none", "phl", "annm", "obi", "eas", "tbi", "fbi"], ["none", "x", "y", "f", "t", "Q"]), ss_infos("cd", 3, 2, ["none", "crd", "fcrd", "hcrd"], ["none", "x", "h"]), ss_infos("cpx", 10, 9, ["none", "di", "cfs", "cats", "crdi", "cess", "cbuf", "jd", "cen", "cfm", "kjd"], ["none", "x", "y", "o", "n", "Q", "f", "cr", "t", "k"]), ss_infos("ep", 3, 2, ["none", "cz", "ep", "fep"], ["none", "f", "Q"]), ss_infos("g", 6, 5, ["none", "py", "alm", "gr", "andr", "knom", "tig"], ["none", "x", "c", "f", "cr", "t"]), ss_infos("hb", 11, 10, ["none", "tr", "tsm", "prgm", "glm", "cumm", "grnm", "a", "b", "mrb", "kprg", "tts"], ["none", "x", "y", "z", "a", "k", "c", "f", "t", "Q1", "Q2"]), ss_infos("ilm", 3, 2, ["none", "oilm", "dilm", "dhem"], ["none", "x", "Q"]), ss_infos("liq", 12, 11, ["none", "q4L", "slL", "wo1L", "fo2L", "fa2L", "jdL", "hmL", "ekL", "tiL", "kjL", "ctL", "h2o1L"], ["none", "wo", "sl", "fo", "fa", "jd", "hm", "ek", "ti", "kj", "yct", "h2o"]), ss_infos("ol", 4, 3, ["none", "mont", "fa", "fo", "cfm"], ["none", "x", "c", "Q"]), ss_infos("opx", 9, 8, ["none", "en", "fs", "fm", "odi", "mgts", "cren", "obuf", "mess", "ojd"], ["none", "x", "y", "c", "Q", "f", "t", "cr", "j"]), ss_infos("fsp", 3, 2, ["none", "ab", "an", "san"], ["none", "ca", "k"]), ss_infos("fl", 11, 10, ["none", "qfL", "slfL", "wofL", "fofL", "fafL", "jdfL", "hmfL", "ekfL", "tifL", "kjfL", "H2O"], ["none", "wo", "sl", "fo", "fa", "jd", "hm", "ek", "ti", "kj", "h2o"]), ss_infos("mu", 6, 5, ["none", "mu", "cel", "fcel", "pa", "mam", "fmu"], ["none", "x", "y", "f", "n", "c"]), ss_infos("fper", 2, 1, ["none", "per", "wu"], ["none", "x"])], ["spn", "bi", "cd", "cpx", "ep", "g", "hb", "ilm", "liq", "ol", "opx", "fsp", "fl", "mu", "fper"], ["q", "crst", "trd", "coe", "stv", "ky", "sill", "and", "ru", "sph", "O2", "qfm", "mw", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"]), db_infos("um", "Ultramafic (Evans & Frost., 2021)", ss_infos[ss_infos("fl", 2, 1, ["none", "H2", "H2O"], ["none", "x"]), ss_infos("ol", 2, 1, ["none", "fo", "fa"], ["none", "x"]), ss_infos("br", 2, 1, ["none", "br", "fbr"], ["none", "x"]), ss_infos("ch", 2, 1, ["none", "chum", "chuf"], ["none", "x"]), ss_infos("atg", 5, 4, ["none", "atgf", "fatg", "atgo", "aatg", "oatg"], ["none", "x", "y", "f", "t"]), ss_infos("g", 2, 1, ["none", "py", "alm"], ["none", "x"]), ss_infos("ta", 6, 5, ["none", "ta", "fta", "tao", "tats", "ota", "tap"], ["none", "x", "y", "f", "v", "Q"]), ss_infos("chl", 7, 6, ["none", "clin", "afchl", "ames", "daph", "ochl1", "ochl4", "f3clin"], ["none", "x", "y", "f", "m", "t", "QA1"]), ss_infos("spi", 3, 2, ["none", "herc", "sp", "mt"], ["none", "x", "y"]), ss_infos("opx", 5, 4, ["none", "en", "fs", "fm", "mgts", "fopx"], ["none", "x", "y", "f", "Q"]), ss_infos("po", 2, 1, ["none", "trov", "trot"], ["none", "y"]), ss_infos("anth", 5, 4, ["none", "anth", "gedf", "fant", "a", "b"], ["none", "x", "y", "z", "a"])], ["fl", "ol", "br", "ch", "atg", "g", "ta", "chl", "spi", "opx", "po", "anth"], ["q", "crst", "trd", "coe", "stv", "ky", "sill", "and", "pyr", "O2", "qfm", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"])] - dbs = ["mp","mb","ig","um"] + db_inf = db_infos[db_infos("mp", "Metapelite (White et al., 2014)", ss_infos[ss_infos("liq", 8, 7, ["none", "q4L", "abL", "kspL", "anL", "slL", "fo2L", "fa2L", "h2oL"], ["none", "q", "fsp", "na", "an", "ol", "x", "h2o"]), ss_infos("fsp", 3, 2, ["none", "ab", "an", "san"], ["none", "ca", "k"]), ss_infos("bi", 7, 6, ["none", "phl", "annm", "obi", "east", "tbi", "fbi", "mmbi"], ["none", "x", "m", "y", "f", "t", "Q"]), ss_infos("g", 5, 4, ["none", "py", "alm", "spss", "gr", "kho"], ["none", "x", "z", "m", "f"]), ss_infos("ep", 3, 2, ["none", "cz", "ep", "fep"], ["none", "f", "Q"]), ss_infos("ma", 6, 5, ["none", "mut", "celt", "fcelt", "pat", "ma", "fmu"], ["none", "x", "y", "f", "n", "c"]), ss_infos("mu", 6, 5, ["none", "mut", "cel", "fcel", "pat", "ma", "fmu"], ["none", "x", "y", "f", "n", "c"]), ss_infos("opx", 7, 6, ["none", "en", "fs", "fm", "mgts", "fopx", "mnopx", "odi"], ["none", "x", "m", "y", "f", "c", "Q"]), ss_infos("sa", 5, 4, ["none", "spr4", "spr5", "fspm", "spro", "ospr"], ["none", "x", "y", "f", "Q"]), ss_infos("cd", 4, 3, ["none", "crd", "fcrd", "hcrd", "mncd"], ["none", "x", "m", "h"]), ss_infos("st", 5, 4, ["none", "mstm", "fst", "mnstm", "msto", "mstt"], ["none", "x", "m", "f", "t"]), ss_infos("chl", 8, 7, ["none", "clin", "afchl", "ames", "daph", "ochl1", "ochl4", "f3clin", "mmchl"], ["none", "x", "y", "f", "m", "QAl", "Q1", "Q4"]), ss_infos("ctd", 4, 3, ["none", "mctd", "fctd", "mnct", "ctdo"], ["none", "x", "m", "f"]), ss_infos("sp", 4, 3, ["none", "herc", "sp", "mt", "usp"], ["none", "x", "y", "z"]), ss_infos("ilmm", 5, 4, ["none", "oilm", "dilm", "dhem", "geik", "pnt"], ["none", "i", "g", "m", "Q"])], ["liq", "fsp", "bi", "g", "ep", "ma", "mu", "opx", "sa", "cd", "st", "chl", "ctd", "sp", "ilmm"], ["q", "crst", "trd", "coe", "stv", "ky", "sill", "and", "ru", "sph", "O2", "H2O", "qfm", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"]), db_infos("mb", "Metabasite (Green et al., 2016)", ss_infos[ss_infos("sp", 4, 3, ["none", "herc", "sp", "mt", "usp"], ["none", "x", "y", "z"]), ss_infos("opx", 6, 5, ["none", "en", "fs", "fm", "mgts", "fopx", "odi"], ["none", "x", "y", "f", "c", "Q"]), ss_infos("fsp", 3, 2, ["none", "ab", "an", "san"], ["none", "ca", "k"]), ss_infos("liq", 9, 8, ["none", "q4L", "abL", "kspL", "wo1L", "sl1L", "fa2L", "fo2L", "h2oL", "anoL"], ["none", "q", "fsp", "na", "wo", "sil", "ol", "x", "yan"]), ss_infos("mu", 6, 5, ["none", "mu", "cel", "fcel", "pa", "mam", "fmu"], ["none", "x", "y", "f", "n", "c"]), ss_infos("ilm", 3, 2, ["none", "oilm", "dilm", "dhem"], ["none", "x", "Q"]), ss_infos("ol", 2, 1, ["none", "fo", "fa"], ["none", "x"]), ss_infos("hb", 11, 10, ["none", "tr", "tsm", "prgm", "glm", "cumm", "grnm", "a", "b", "mrb", "kprg", "tts"], ["none", "x", "y", "z", "a", "k", "c", "f", "t", "Q1", "Q2"]), ss_infos("ep", 3, 2, ["none", "cz", "ep", "fep"], ["none", "f", "Q"]), ss_infos("g", 4, 3, ["none", "py", "alm", "gr", "kho"], ["none", "x", "z", "f"]), ss_infos("chl", 7, 6, ["none", "clin", "afchl", "ames", "daph", "ochl1", "ochl4", "f3clin"], ["none", "x", "y", "f", "QAl", "Q1", "Q4"]), ss_infos("bi", 6, 5, ["none", "phl", "annm", "obi", "east", "tbi", "fbi"], ["none", "x", "y", "f", "t", "Q"]), ss_infos("dio", 7, 6, ["none", "jd", "di", "hed", "acmm", "om", "cfm", "jac"], ["none", "x", "j", "t", "c", "Qaf", "Qfm"]), ss_infos("abc", 2, 1, ["none", "abm", "anm"], ["none", "ca"]), ss_infos("spn", 3, 2, ["none", "herc", "sp", "usp"], ["none", "x", "y"])], ["sp", "opx", "fsp", "liq", "mu", "ilm", "ol", "hb", "ep", "g", "chl", "bi", "dio", "abc", "spn"], ["q", "crst", "trd", "coe", "law", "ky", "sill", "and", "ru", "sph", "sph", "ab", "H2O", "qfm", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"]), db_infos("ig", "Igneous (Holland et al., 2018)", ss_infos[ss_infos("spn", 8, 7, ["none", "nsp", "isp", "nhc", "ihc", "nmt", "imt", "pcr", "qndm"], ["none", "x", "y", "c", "t", "Q1", "Q2", "Q3"]), ss_infos("bi", 6, 5, ["none", "phl", "annm", "obi", "eas", "tbi", "fbi"], ["none", "x", "y", "f", "t", "Q"]), ss_infos("cd", 3, 2, ["none", "crd", "fcrd", "hcrd"], ["none", "x", "h"]), ss_infos("cpx", 10, 9, ["none", "di", "cfs", "cats", "crdi", "cess", "cbuf", "jd", "cen", "cfm", "kjd"], ["none", "x", "y", "o", "n", "Q", "f", "cr", "t", "k"]), ss_infos("ep", 3, 2, ["none", "cz", "ep", "fep"], ["none", "f", "Q"]), ss_infos("g", 6, 5, ["none", "py", "alm", "gr", "andr", "knom", "tig"], ["none", "x", "c", "f", "cr", "t"]), ss_infos("hb", 11, 10, ["none", "tr", "tsm", "prgm", "glm", "cumm", "grnm", "a", "b", "mrb", "kprg", "tts"], ["none", "x", "y", "z", "a", "k", "c", "f", "t", "Q1", "Q2"]), ss_infos("ilm", 3, 2, ["none", "oilm", "dilm", "dhem"], ["none", "x", "Q"]), ss_infos("liq", 12, 11, ["none", "q4L", "slL", "wo1L", "fo2L", "fa2L", "jdL", "hmL", "ekL", "tiL", "kjL", "ctL", "h2o1L"], ["none", "wo", "sl", "fo", "fa", "jd", "hm", "ek", "ti", "kj", "yct", "h2o"]), ss_infos("ol", 4, 3, ["none", "mont", "fa", "fo", "cfm"], ["none", "x", "c", "Q"]), ss_infos("opx", 9, 8, ["none", "en", "fs", "fm", "odi", "mgts", "cren", "obuf", "mess", "ojd"], ["none", "x", "y", "c", "Q", "f", "t", "cr", "j"]), ss_infos("fsp", 3, 2, ["none", "ab", "an", "san"], ["none", "ca", "k"]), ss_infos("fl", 11, 10, ["none", "qfL", "slfL", "wofL", "fofL", "fafL", "jdfL", "hmfL", "ekfL", "tifL", "kjfL", "H2O"], ["none", "wo", "sl", "fo", "fa", "jd", "hm", "ek", "ti", "kj", "h2o"]), ss_infos("mu", 6, 5, ["none", "mu", "cel", "fcel", "pa", "mam", "fmu"], ["none", "x", "y", "f", "n", "c"]), ss_infos("fper", 2, 1, ["none", "per", "wu"], ["none", "x"])], ["spn", "bi", "cd", "cpx", "ep", "g", "hb", "ilm", "liq", "ol", "opx", "fsp", "fl", "mu", "fper"], ["ne", "q", "crst", "trd", "coe", "stv", "ky", "sill", "and", "ru", "sph", "O2", "qfm", "mw", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"]), db_infos("um", "Ultramafic (Evans & Frost., 2021)", ss_infos[ss_infos("fl", 2, 1, ["none", "H2", "H2O"], ["none", "x"]), ss_infos("ol", 2, 1, ["none", "fo", "fa"], ["none", "x"]), ss_infos("br", 2, 1, ["none", "br", "fbr"], ["none", "x"]), ss_infos("ch", 2, 1, ["none", "chum", "chuf"], ["none", "x"]), ss_infos("atg", 5, 4, ["none", "atgf", "fatg", "atgo", "aatg", "oatg"], ["none", "x", "y", "f", "t"]), ss_infos("g", 2, 1, ["none", "py", "alm"], ["none", "x"]), ss_infos("ta", 6, 5, ["none", "ta", "fta", "tao", "tats", "ota", "tap"], ["none", "x", "y", "f", "v", "Q"]), ss_infos("chl", 7, 6, ["none", "clin", "afchl", "ames", "daph", "ochl1", "ochl4", "f3clin"], ["none", "x", "y", "f", "m", "t", "QA1"]), ss_infos("spi", 3, 2, ["none", "herc", "sp", "mt"], ["none", "x", "y"]), ss_infos("opx", 5, 4, ["none", "en", "fs", "fm", "mgts", "fopx"], ["none", "x", "y", "f", "Q"]), ss_infos("po", 2, 1, ["none", "trov", "trot"], ["none", "y"]), ss_infos("anth", 5, 4, ["none", "anth", "gedf", "fant", "a", "b"], ["none", "x", "y", "z", "a"])], ["fl", "ol", "br", "ch", "atg", "g", "ta", "chl", "spi", "opx", "po", "anth"], ["q", "crst", "trd", "coe", "stv", "ky", "sill", "and", "pyr", "O2", "qfm", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"]), db_infos("ume", "Ultramafic extended (Evans & Frost., 2021) + pl, hb and aug from Green et al., 2016", ss_infos[ss_infos("fl", 2, 1, ["none", "H2", "H2O"], ["none", "x"]), ss_infos("ol", 2, 1, ["none", "fo", "fa"], ["none", "x"]), ss_infos("br", 2, 1, ["none", "br", "fbr"], ["none", "x"]), ss_infos("ch", 2, 1, ["none", "chum", "chuf"], ["none", "x"]), ss_infos("atg", 5, 4, ["none", "atgf", "fatg", "atgo", "aatg", "oatg"], ["none", "x", "y", "f", "t"]), ss_infos("g", 2, 1, ["none", "py", "alm"], ["none", "x"]), ss_infos("ta", 6, 5, ["none", "ta", "fta", "tao", "tats", "ota", "tap"], ["none", "x", "y", "f", "v", "Q"]), ss_infos("chl", 7, 6, ["none", "clin", "afchl", "ames", "daph", "ochl1", "ochl4", "f3clin"], ["none", "x", "y", "f", "m", "t", "QA1"]), ss_infos("spi", 3, 2, ["none", "herc", "sp", "mt"], ["none", "x", "y"]), ss_infos("opx", 5, 4, ["none", "en", "fs", "fm", "mgts", "fopx"], ["none", "x", "y", "f", "Q"]), ss_infos("po", 2, 1, ["none", "trov", "trot"], ["none", "y"]), ss_infos("anth", 5, 4, ["none", "anth", "gedf", "fant", "a", "b"], ["none", "x", "y", "z", "a"]), ss_infos("pl4tr", 2, 1, ["none", "ab", "an"], ["none", "ca"]), ss_infos("hb", 9, 8, ["none", "tr", "tsm", "prgm", "glm", "cumm", "grnm", "a", "b", "mrb"], ["none", "x", "y", "z", "a", "c", "f", "Q1", "Q2"]), ss_infos("aug", 8, 7, ["none", "di", "cenh", "cfs", "jdm", "acmm", "ocats", "dcats", "fmc"], ["none", "x", "y", "f", "z", "j", "Qfm", "Qa1"])], ["fl", "ol", "br", "ch", "atg", "g", "ta", "chl", "spi", "opx", "po", "anth", "pl4tr", "hb", "aug"], ["q", "crst", "trd", "coe", "stv", "ky", "sill", "and", "pyr", "O2", "qfm", "qif", "nno", "hm", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2"])] + dbs = ["mp","mb","ig","um","ume"] id = findall(dbs .== dtb)[1] return db_inf[id] @@ -310,12 +310,12 @@ function init_MAGEMin( db = "ig"; gv.EM_database = 0 elseif db == "igd" gv.EM_database = 3 - elseif db == "ige" - gv.EM_database = 5 elseif db == "alk" gv.EM_database = 6 elseif db == "um" gv.EM_database = 4 + elseif db == "ume" + gv.EM_database = 5 else print("Database not implemented...\n") end @@ -571,6 +571,9 @@ function use_predefined_bulk_rock(gv, test=0, db="ig") elseif db == "um" gv.test = test gv = LibMAGEMin.get_bulk_ultramafic(gv) + elseif db == "ume" + gv.test = test + gv = LibMAGEMin.get_bulk_ultramafic_ext(gv) elseif db == "alk" gv.test = test gv = LibMAGEMin.get_bulk_igneous_alk(gv) @@ -633,12 +636,34 @@ function convertBulk4MAGEMin(bulk_in::T1,bulk_in_ox::Vector{String},sys_in::Stri MAGEMin_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "K2O"; "Na2O"; "TiO2"; "O"; "H2O"]; elseif db == "um" MAGEMin_ox = ["SiO2"; "Al2O3"; "MgO"; "FeO"; "O"; "H2O"; "S"]; + elseif db == "ume" + MAGEMin_ox = ["SiO2"; "Al2O3"; "MgO"; "FeO"; "O"; "H2O"; "S"; "CaO";"Na2O"]; elseif db == "mp" MAGEMin_ox = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "K2O"; "Na2O"; "TiO2"; "O"; "MnO"; "H2O"]; else print("Database not implemented...\n") end + # here we kick out oxides that are not part of the database + filter = setdiff(bulk_in_ox,MAGEMin_ox) + keep_ids = [] + if !isempty(filter) + tmp_id = findall(filter .!= "Fe2O3") + if !isempty(tmp_id) + filter = filter[tmp_id] + + for i=1:length(bulk_in_ox) + if bulk_in_ox[i] in filter + else + push!(keep_ids,i) + end + end + + bulk_in_ox = bulk_in_ox[keep_ids] + bulk_in = bulk_in[keep_ids] + end + end + MAGEMin_bulk = zeros(length(MAGEMin_ox)); bulk = zeros(length(MAGEMin_ox)); @@ -689,8 +714,12 @@ function convertBulk4MAGEMin(bulk_in::T1,bulk_in_ox::Vector{String},sys_in::Stri elseif db == "mp" c = findall(MAGEMin_ox .!= "TiO2" .&& MAGEMin_ox .!= "O" .&& MAGEMin_ox .!= "MnO" .&& MAGEMin_ox .!= "H2O"); d = findall(MAGEMin_ox .== "TiO2" .|| MAGEMin_ox .== "O" .|| MAGEMin_ox .!= "MnO"); - else - c = findall(MAGEMin_ox .!= "H2O"); + elseif db == "um" + c = findall( MAGEMin_ox .!= "S" .&& MAGEMin_ox .!= "O" .&& MAGEMin_ox .!= "H2O"); + d = findall( MAGEMin_ox .== "S" .|| MAGEMin_ox .== "O"); + elseif db == "ume" + c = findall( MAGEMin_ox .!= "S" .&& MAGEMin_ox .!= "O" .&& MAGEMin_ox .!= "H2O"); + d = findall( MAGEMin_ox .== "S" .|| MAGEMin_ox .== "O"); end id0 = findall(MAGEMin_bulk[c] .< 1e-4) diff --git a/julia/export2CSV.jl b/julia/export2CSV.jl index e7f55d3..069e2e6 100644 --- a/julia/export2CSV.jl +++ b/julia/export2CSV.jl @@ -193,7 +193,7 @@ function MAGEMin_data2dataframe( out:: Union{Vector{gmin_struct{Float64, Int64}} Symbol("aFeO") => Float64[], Symbol("density[kg/m3]") => Float64[], Symbol("volume[cm3/mol]") => Float64[], - Symbol("heatCapacity[kJ/K]")=> Float64[], + Symbol("heatCapacity[J/K]")=> Float64[], Symbol("alpha[1/K]") => Float64[], Symbol("Entropy[J/K]") => Float64[], Symbol("Enthalpy[J]") => Float64[], @@ -239,7 +239,7 @@ function MAGEMin_data2dataframe( out:: Union{Vector{gmin_struct{Float64, Int64}} "aFeO" => out[k].aFeO, "density[kg/m3]" => out[k].rho, "volume[cm3/mol]" => out[k].V, - "heatCapacity[kJ/K]"=> out[k].cp, + "heatCapacity[J/K]"=> out[k].s_cp, "alpha[1/K]" => out[k].alpha, "Entropy[J/K]" => out[k].entropy, "Enthalpy[J]" => out[k].enthalpy, diff --git a/src/MAGEMin.c b/src/MAGEMin.c index 1918931..73439b6 100644 --- a/src/MAGEMin.c +++ b/src/MAGEMin.c @@ -154,6 +154,7 @@ int runMAGEMin( int argc, /* get bulk rock composition parsed from args */ + if (gv.EM_database == 0){ gv = get_bulk_metapelite( gv ); } @@ -166,6 +167,9 @@ int runMAGEMin( int argc, else if (gv.EM_database == 4){ gv = get_bulk_ultramafic( gv ); } + else if (gv.EM_database == 5){ + gv = get_bulk_ultramafic_ext( gv ); + } else{ printf(" Wrong database...\n"); } @@ -859,6 +863,9 @@ global_variable ReadCommandLineOptions( global_variable gv, else if (strcmp(gv.db, "um") == 0){ gv.EM_database = 4; } + else if (strcmp(gv.db, "ume") == 0){ + gv.EM_database = 5; + } else { printf(" No or wrong database acronym has been provided, using default (Igneous [ig])\n"); gv.EM_database = 2; @@ -882,12 +889,12 @@ Databases InitializeDatabases( global_variable gv, /** Allocate memory for each solution phase according to their specificities (n_em, sf etc) */ + SS_init_type SS_init[gv.len_ss]; TC_SS_init( SS_init, gv ); - DB.SS_ref_db = malloc ((gv.len_ss) * sizeof(SS_ref)); for (int iss = 0; iss < gv.len_ss; iss++){ @@ -976,11 +983,13 @@ void FreeDatabases( global_variable gv, for ( i = 0; i < n_ox; i++){ if (DB.sp[0].PP[i].Comp !=NULL) free( DB.sp[0].PP[i].Comp ); if (DB.sp[0].PP[i].Comp_wt !=NULL) free( DB.sp[0].PP[i].Comp_wt ); + if (DB.sp[0].PP[i].Comp_apfu !=NULL) free( DB.sp[0].PP[i].Comp_apfu ); } for ( i = 0; i < n_ox; i++){ if (DB.sp[0].SS[i].Comp !=NULL) free( DB.sp[0].SS[i].Comp ); if (DB.sp[0].SS[i].Comp_wt !=NULL) free( DB.sp[0].SS[i].Comp_wt ); + if (DB.sp[0].SS[i].Comp_apfu !=NULL) free( DB.sp[0].SS[i].Comp_apfu ); if (DB.sp[0].SS[i].compVariables !=NULL) free( DB.sp[0].SS[i].compVariables ); if (DB.sp[0].SS[i].siteFractions !=NULL) free( DB.sp[0].SS[i].siteFractions ); if (DB.sp[0].SS[i].emFrac !=NULL) free( DB.sp[0].SS[i].emFrac ); @@ -991,13 +1000,15 @@ void FreeDatabases( global_variable gv, if (DB.sp[0].SS[i].siteFractionsNames[j] !=NULL) free( DB.sp[0].SS[i].siteFractionsNames[j] ); if (DB.sp[0].SS[i].emNames[j] !=NULL) free( DB.sp[0].SS[i].emNames[j] ); if (DB.sp[0].SS[i].emComp[j] !=NULL) free( DB.sp[0].SS[i].emComp[j] ); - if (DB.sp[0].SS[i].emComp_wt[j] !=NULL) free( DB.sp[0].SS[i].emComp_wt[j] ); + if (DB.sp[0].SS[i].emComp_wt[j] !=NULL) free( DB.sp[0].SS[i].emComp_wt[j] ); + if (DB.sp[0].SS[i].emComp_apfu[j] !=NULL) free( DB.sp[0].SS[i].emComp_apfu[j] ); } if (DB.sp[0].SS[i].compVariablesNames !=NULL) free( DB.sp[0].SS[i].compVariablesNames ); if (DB.sp[0].SS[i].siteFractionsNames !=NULL) free( DB.sp[0].SS[i].siteFractionsNames ); if (DB.sp[0].SS[i].emNames !=NULL) free( DB.sp[0].SS[i].emNames ); if (DB.sp[0].SS[i].emComp !=NULL) free( DB.sp[0].SS[i].emComp ); if (DB.sp[0].SS[i].emComp_wt !=NULL) free( DB.sp[0].SS[i].emComp_wt ); + if (DB.sp[0].SS[i].emComp_apfu !=NULL) free( DB.sp[0].SS[i].emComp_apfu ); } /* free metastable assemblage */ diff --git a/src/MAGEMin.h b/src/MAGEMin.h index e86946a..9e9821c 100644 --- a/src/MAGEMin.h +++ b/src/MAGEMin.h @@ -127,6 +127,7 @@ typedef struct global_variables { int numPoint; /** the number of the current point */ int global_ite; /** global iteration increment */ int H2O_id; + int S_id; int Al2O3_id; int K2O_id; int O_id; @@ -607,7 +608,10 @@ typedef struct stb_SS_phases { double *Comp_wt; double **emComp_wt; - + + double *Comp_apfu; + double **emComp_apfu; + //double *siteFrac; } stb_SS_phase; @@ -657,6 +661,8 @@ typedef struct stb_PP_phases { double *Comp; double *Comp_wt; + double *Comp_apfu; + } stb_PP_phase; /* structure to store informations of stable phase equilibria */ @@ -746,6 +752,7 @@ global_variable global_variable_init( global_variable gv, global_variable get_bulk_igneous( global_variable gv ); global_variable get_bulk_metapelite( global_variable gv ); global_variable get_bulk_ultramafic( global_variable gv ); +global_variable get_bulk_ultramafic_ext( global_variable gv ); /** Stores databases **/ typedef struct Database { PP_ref *PP_ref_db; /** Pure phases */ diff --git a/src/SB_database/SB_init_database.c b/src/SB_database/SB_init_database.c index 6c99c5a..609321a 100644 --- a/src/SB_database/SB_init_database.c +++ b/src/SB_database/SB_init_database.c @@ -223,6 +223,9 @@ global_variable global_variable_SV_init( global_variable gv, else if (strcmp( gv.ox[i], "O") == 0){ gv.O_id = i; } + else if (strcmp( gv.ox[i], "S") == 0){ + gv.S_id = i; + } else if (strcmp( gv.ox[i], "Cr2O3") == 0){ gv.Cr2O3_id = i; } diff --git a/src/SB_database/SB_init_database.h b/src/SB_database/SB_init_database.h index abe4b99..ffaab55 100644 --- a/src/SB_database/SB_init_database.h +++ b/src/SB_database/SB_init_database.h @@ -22,6 +22,7 @@ double oxMass[15]; double atPerOx[15]; double ElEntropy[15]; //standard molar entropy + double OPerOx[15]; } oxide_data; diff --git a/src/TC_database/NLopt_opt_function.c b/src/TC_database/NLopt_opt_function.c index fb2b160..7fb6a77 100644 --- a/src/TC_database/NLopt_opt_function.c +++ b/src/TC_database/NLopt_opt_function.c @@ -737,19 +737,19 @@ void k4tr_mb_c(unsigned m, double *result, unsigned n, const double *x, double * Inequality constraints for spn */ void spn_mb_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ - result[0] = (-1.0*x[1]); + result[0] = (-x[1]); result[1] = (x[1] - 1.0); result[2] = (x[0] - 1.0); - result[3] = (-1.0*x[0]); + result[3] = (-x[0]); if (grad) { grad[0] = 0.0; - grad[1] = -1.00000000000000; + grad[1] = -1.0; grad[2] = 0.0; - grad[3] = 1.00000000000000; - grad[4] = 1.00000000000000; + grad[3] = 1.0; + grad[4] = 1.0; grad[5] = 0.0; - grad[6] = -1.00000000000000; + grad[6] = -1.0; grad[7] = 0.0; } @@ -4373,6 +4373,270 @@ void po_um_c(unsigned m, double *result, unsigned n, const double *x, double *gr return; }; +/** + Inequality constraints for pl4tr +*/ +void pl4tr_ume_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = (x[0] - 1.0); + result[1] = (-x[0]); + result[2] = (-0.25*x[0] - 0.25); + result[3] = (0.25*x[0] - 0.75); + + if (grad) { + grad[0] = 1.0; + grad[1] = -1.0; + grad[2] = -0.25; + grad[3] = 0.25; + } + + return; +}; + +/** + Inequality constraints for hb +*/ +void hb_ume_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = (x[3] - 1.0); + result[1] = (-x[3]); + result[2] = (x[0] -x[6] - 1.0); + result[3] = (-x[0] + x[6]); + result[4] = (-x[0]*x[1] -x[0]*x[5] + x[0] + x[1]*x[7] + x[1] + x[5]*x[7] + x[5] -x[7] - 1.0); + result[5] = (x[0]*x[1] + x[0]*x[5] -x[0] -x[1]*x[7] -x[5]*x[7] + x[7]); + result[6] = (-x[1]); + result[7] = (-x[5]); + result[8] = (-x[4]); + result[9] = (-x[0]*x[2] -x[0]*x[4] + x[0] -x[1]*x[7] + x[2] + x[4] -x[5]*x[7] + 1.5*x[6] + x[7] - 1.0); + result[10] = (x[0]*x[2] + x[0]*x[4] -x[0] + x[1]*x[7] + x[5]*x[7] - 1.5*x[6] -x[7]); + result[11] = (-x[2]); + result[12] = (0.5*x[1] - 0.5*x[2] + 0.25*x[3] + 0.5*x[5] - 1.0); + result[13] = (-0.5*x[1] + 0.5*x[2] - 0.25*x[3] - 0.5*x[5]); + + if (grad) { + grad[0] = 0.0; + grad[1] = 0.0; + grad[2] = 0.0; + grad[3] = 1.0; + grad[4] = 0.0; + grad[5] = 0.0; + grad[6] = 0.0; + grad[7] = 0.0; + grad[8] = 0.0; + grad[9] = 0.0; + grad[10] = 0.0; + grad[11] = -1.0; + grad[12] = 0.0; + grad[13] = 0.0; + grad[14] = 0.0; + grad[15] = 0.0; + grad[16] = 1.0; + grad[17] = 0.0; + grad[18] = 0.0; + grad[19] = 0.0; + grad[20] = 0.0; + grad[21] = 0.0; + grad[22] = -1.0; + grad[23] = 0.0; + grad[24] = -1.0; + grad[25] = 0.0; + grad[26] = 0.0; + grad[27] = 0.0; + grad[28] = 0.0; + grad[29] = 0.0; + grad[30] = 1.0; + grad[31] = 0.0; + grad[32] = -x[1] -x[5] + 1.0; + grad[33] = -x[0] + x[7] + 1.0; + grad[34] = 0.0; + grad[35] = 0.0; + grad[36] = 0.0; + grad[37] = -x[0] + x[7] + 1.0; + grad[38] = 0.0; + grad[39] = x[1] + x[5] - 1.0; + grad[40] = x[1] + x[5] - 1.0; + grad[41] = x[0] -x[7]; + grad[42] = 0.0; + grad[43] = 0.0; + grad[44] = 0.0; + grad[45] = x[0] -x[7]; + grad[46] = 0.0; + grad[47] = -x[1] -x[5] + 1.0; + grad[48] = 0.0; + grad[49] = -1.0; + grad[50] = 0.0; + grad[51] = 0.0; + grad[52] = 0.0; + grad[53] = 0.0; + grad[54] = 0.0; + grad[55] = 0.0; + grad[56] = 0.0; + grad[57] = 0.0; + grad[58] = 0.0; + grad[59] = 0.0; + grad[60] = 0.0; + grad[61] = -1.0; + grad[62] = 0.0; + grad[63] = 0.0; + grad[64] = 0.0; + grad[65] = 0.0; + grad[66] = 0.0; + grad[67] = 0.0; + grad[68] = -1.0; + grad[69] = 0.0; + grad[70] = 0.0; + grad[71] = 0.0; + grad[72] = -x[2] -x[4] + 1.0; + grad[73] = -x[7]; + grad[74] = 1.0 -x[0]; + grad[75] = 0.0; + grad[76] = 1.0 -x[0]; + grad[77] = -x[7]; + grad[78] = 1.5; + grad[79] = -x[1] -x[5] + 1.0; + grad[80] = x[2] + x[4] - 1.0; + grad[81] = x[7]; + grad[82] = x[0]; + grad[83] = 0.0; + grad[84] = x[0]; + grad[85] = x[7]; + grad[86] = -1.5; + grad[87] = x[1] + x[5] - 1.0; + grad[88] = 0.0; + grad[89] = 0.0; + grad[90] = -1.0; + grad[91] = 0.0; + grad[92] = 0.0; + grad[93] = 0.0; + grad[94] = 0.0; + grad[95] = 0.0; + grad[96] = 0.0; + grad[97] = 0.50; + grad[98] = -0.50; + grad[99] = 0.25; + grad[100] = 0.0; + grad[101] = 0.50; + grad[102] = 0.0; + grad[103] = 0.0; + grad[104] = 0.0; + grad[105] = -0.50; + grad[106] = 0.50; + grad[107] = -0.25; + grad[108] = 0.0; + grad[109] = -0.50; + grad[110] = 0.0; + grad[111] = 0.0; + } + + return; +}; + +/** + Inequality constraints for aug +*/ +void aug_ume_c(unsigned m, double *result, unsigned n, const double *x, double *grad, void *data){ + result[0] = (-x[0]*x[1] -x[0]*x[4] + x[0] + x[1] + 0.5*x[3]*x[5] + 0.5*x[4]*x[5] + x[4] - 0.5*x[5] - 1.0); + result[1] = (x[0]*x[1] + x[0]*x[4] -x[0] - 0.5*x[3]*x[5] - 0.5*x[4]*x[5] + 0.5*x[5]); + result[2] = (-x[1] + x[2] -x[4]); + result[3] = (-x[2]); + result[4] = (-x[0]*x[3] -x[0]*x[4] + x[0] - 0.5*x[3]*x[5] + x[3] - 0.5*x[4]*x[5] + x[4] + 0.5*x[5] - 1.0); + result[5] = (x[0]*x[3] + x[0]*x[4] -x[0] + 0.5*x[3]*x[5] + 0.5*x[4]*x[5] - 0.5*x[5]); + result[6] = (-x[3]); + result[7] = (-x[4]); + result[8] = (0.5*x[1] - 0.5*x[6] - 1.0); + result[9] = (-0.5*x[1] + 0.5*x[6]); + result[10] = (0.5*x[1] + 0.5*x[6] - 1.0); + result[11] = (-0.5*x[1] - 0.5*x[6]); + + if (grad) { + grad[0] = -x[1] -x[4] + 1.0; + grad[1] = 1.0 -x[0]; + grad[2] = 0.0; + grad[3] = 0.5*x[5]; + grad[4] = -x[0] + 0.5*x[5] + 1.0; + grad[5] = 0.5*x[3] + 0.5*x[4] - 0.5; + grad[6] = 0.0; + grad[7] = x[1] + x[4] - 1.0; + grad[8] = x[0]; + grad[9] = 0.0; + grad[10] = -0.5*x[5]; + grad[11] = x[0] - 0.5*x[5]; + grad[12] = -0.5*x[3] - 0.5*x[4] + 0.5; + grad[13] = 0.0; + grad[14] = 0.0; + grad[15] = -1.0; + grad[16] = 1.0; + grad[17] = 0.0; + grad[18] = -1.0; + grad[19] = 0.0; + grad[20] = 0.0; + grad[21] = 0.0; + grad[22] = 0.0; + grad[23] = -1.0; + grad[24] = 0.0; + grad[25] = 0.0; + grad[26] = 0.0; + grad[27] = 0.0; + grad[28] = -x[3] -x[4] + 1.0; + grad[29] = 0.0; + grad[30] = 0.0; + grad[31] = -x[0] - 0.5*x[5] + 1.0; + grad[32] = -x[0] - 0.5*x[5] + 1.0; + grad[33] = -0.5*x[3] - 0.5*x[4] + 0.5; + grad[34] = 0.0; + grad[35] = x[3] + x[4] - 1.0; + grad[36] = 0.0; + grad[37] = 0.0; + grad[38] = x[0] + 0.5*x[5]; + grad[39] = x[0] + 0.5*x[5]; + grad[40] = 0.5*x[3] + 0.5*x[4] - 0.5; + grad[41] = 0.0; + grad[42] = 0.0; + grad[43] = 0.0; + grad[44] = 0.0; + grad[45] = -1.0; + grad[46] = 0.0; + grad[47] = 0.0; + grad[48] = 0.0; + grad[49] = 0.0; + grad[50] = 0.0; + grad[51] = 0.0; + grad[52] = 0.0; + grad[53] = -1.0; + grad[54] = 0.0; + grad[55] = 0.0; + grad[56] = 0.0; + grad[57] = 0.50; + grad[58] = 0.0; + grad[59] = 0.0; + grad[60] = 0.0; + grad[61] = 0.0; + grad[62] = -0.50; + grad[63] = 0.0; + grad[64] = -0.50; + grad[65] = 0.0; + grad[66] = 0.0; + grad[67] = 0.0; + grad[68] = 0.0; + grad[69] = 0.50; + grad[70] = 0.0; + grad[71] = 0.50; + grad[72] = 0.0; + grad[73] = 0.0; + grad[74] = 0.0; + grad[75] = 0.0; + grad[76] = 0.50; + grad[77] = 0.0; + grad[78] = -0.50; + grad[79] = 0.0; + grad[80] = 0.0; + grad[81] = 0.0; + grad[82] = 0.0; + grad[83] = -0.50; + } + + return; +}; + + SS_ref NLopt_opt_mp_st_function(global_variable gv, SS_ref SS_ref_db){ int n_em = SS_ref_db.n_em; @@ -5943,6 +6207,111 @@ SS_ref NLopt_opt_um_po_function(global_variable gv, SS_ref SS_ref_db){ return SS_ref_db; }; +SS_ref NLopt_opt_ume_pl4tr_function(global_variable gv, SS_ref SS_ref_db){ + + int n_em = SS_ref_db.n_em; + unsigned int n = SS_ref_db.n_xeos; + unsigned int m = SS_ref_db.n_sf; + + double *x = SS_ref_db.iguess; + + for (int i = 0; i < (SS_ref_db.n_xeos); i++){ + SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; + SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; + } + + SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); + nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); + nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); + nlopt_set_min_objective(SS_ref_db.opt, obj_ume_pl4tr, &SS_ref_db); + nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, pl4tr_ume_c, NULL, NULL); + nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); + nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); + nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); + + double minf; + SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); + + /* Send back needed local solution parameters */ + for (int i = 0; i < SS_ref_db.n_xeos; i++){ + SS_ref_db.xeos[i] = x[i]; + } + + SS_ref_db.df = minf; + nlopt_destroy(SS_ref_db.opt); + + return SS_ref_db; +}; +SS_ref NLopt_opt_ume_hb_function(global_variable gv, SS_ref SS_ref_db){ + + int n_em = SS_ref_db.n_em; + unsigned int n = SS_ref_db.n_xeos; + unsigned int m = SS_ref_db.n_sf; + + double *x = SS_ref_db.iguess; + + for (int i = 0; i < (SS_ref_db.n_xeos); i++){ + SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; + SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; + } + + SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); + nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); + nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); + nlopt_set_min_objective(SS_ref_db.opt, obj_ume_hb, &SS_ref_db); + nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, hb_ume_c, NULL, NULL); + nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); + nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); + nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); + + double minf; + SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); + + /* Send back needed local solution parameters */ + for (int i = 0; i < SS_ref_db.n_xeos; i++){ + SS_ref_db.xeos[i] = x[i]; + } + + SS_ref_db.df = minf; + nlopt_destroy(SS_ref_db.opt); + + return SS_ref_db; +}; +SS_ref NLopt_opt_ume_aug_function(global_variable gv, SS_ref SS_ref_db){ + + int n_em = SS_ref_db.n_em; + unsigned int n = SS_ref_db.n_xeos; + unsigned int m = SS_ref_db.n_sf; + + double *x = SS_ref_db.iguess; + + for (int i = 0; i < (SS_ref_db.n_xeos); i++){ + SS_ref_db.lb[i] = SS_ref_db.bounds[i][0]; + SS_ref_db.ub[i] = SS_ref_db.bounds[i][1]; + } + + SS_ref_db.opt = nlopt_create(NLOPT_LD_SLSQP, (n)); + nlopt_set_lower_bounds(SS_ref_db.opt, SS_ref_db.lb); + nlopt_set_upper_bounds(SS_ref_db.opt, SS_ref_db.ub); + nlopt_set_min_objective(SS_ref_db.opt, obj_ume_aug, &SS_ref_db); + nlopt_add_inequality_mconstraint(SS_ref_db.opt, m, aug_ume_c, NULL, NULL); + nlopt_set_ftol_rel(SS_ref_db.opt, gv.obj_tol); + nlopt_set_maxeval(SS_ref_db.opt, gv.maxeval); + nlopt_set_maxtime(SS_ref_db.opt, gv.maxgmTime); + + double minf; + SS_ref_db.status = nlopt_optimize(SS_ref_db.opt, x, &minf); + + /* Send back needed local solution parameters */ + for (int i = 0; i < SS_ref_db.n_xeos; i++){ + SS_ref_db.xeos[i] = x[i]; + } + + SS_ref_db.df = minf; + nlopt_destroy(SS_ref_db.opt); + + return SS_ref_db; +}; /** Equality constraints aq17 @@ -6184,6 +6553,47 @@ void TC_um_NLopt_opt_init( NLopt_type *NLopt_opt, } +void TC_um_ext_NLopt_opt_init( NLopt_type *NLopt_opt, + global_variable gv ){ + + for (int iss = 0; iss < gv.len_ss; iss++){ + + if (strcmp( gv.SS_list[iss], "fl") == 0 ){ + NLopt_opt[iss] = NLopt_opt_um_fluid_function; } + else if (strcmp( gv.SS_list[iss], "ol") == 0){ + NLopt_opt[iss] = NLopt_opt_um_ol_function; } + else if (strcmp( gv.SS_list[iss], "br") == 0){ + NLopt_opt[iss] = NLopt_opt_um_br_function; } + else if (strcmp( gv.SS_list[iss], "ch") == 0){ + NLopt_opt[iss] = NLopt_opt_um_ch_function; } + else if (strcmp( gv.SS_list[iss], "atg") == 0){ + NLopt_opt[iss] = NLopt_opt_um_atg_function; } + else if (strcmp( gv.SS_list[iss], "g") == 0){ + NLopt_opt[iss] = NLopt_opt_um_g_function; } + else if (strcmp( gv.SS_list[iss], "ta") == 0){ + NLopt_opt[iss] = NLopt_opt_um_ta_function; } + else if (strcmp( gv.SS_list[iss], "chl") == 0){ + NLopt_opt[iss] = NLopt_opt_um_chl_function; } + else if (strcmp( gv.SS_list[iss], "anth") == 0){ + NLopt_opt[iss] = NLopt_opt_um_anth_function; } + else if (strcmp( gv.SS_list[iss], "spi") == 0){ + NLopt_opt[iss] = NLopt_opt_um_spi_function; } + else if (strcmp( gv.SS_list[iss], "opx") == 0){ + NLopt_opt[iss] = NLopt_opt_um_opx_function; } + else if (strcmp( gv.SS_list[iss], "po") == 0){ + NLopt_opt[iss] = NLopt_opt_um_po_function; } + else if (strcmp( gv.SS_list[iss], "pl4tr") == 0){ + NLopt_opt[iss] = NLopt_opt_ume_pl4tr_function; } + else if (strcmp( gv.SS_list[iss], "hb") == 0){ + NLopt_opt[iss] = NLopt_opt_ume_hb_function; } + else if (strcmp( gv.SS_list[iss], "aug") == 0){ + NLopt_opt[iss] = NLopt_opt_ume_aug_function; } + else{ + printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", gv.SS_list[iss]); + } + }; +} + void TC_NLopt_opt_init( NLopt_type *NLopt_opt, global_variable gv ){ @@ -6204,5 +6614,8 @@ void TC_NLopt_opt_init( NLopt_type *NLopt_opt, TC_um_NLopt_opt_init( NLopt_opt, gv ); } - + else if (gv.EM_database == 5){ // ultramafic database // + TC_um_ext_NLopt_opt_init( NLopt_opt, + gv ); + } } \ No newline at end of file diff --git a/src/TC_database/NLopt_opt_function.h b/src/TC_database/NLopt_opt_function.h index 81e65d2..c999455 100644 --- a/src/TC_database/NLopt_opt_function.h +++ b/src/TC_database/NLopt_opt_function.h @@ -38,7 +38,8 @@ void TC_ig_NLopt_opt_init( NLopt_type *NLopt_opt, global_variable gv ); void TC_um_NLopt_opt_init( NLopt_type *NLopt_opt, global_variable gv ); - +void TC_um_ext_NLopt_opt_init( NLopt_type *NLopt_opt, + global_variable gv ); void TC_NLopt_opt_init( NLopt_type *NLopt_opt, global_variable gv ); diff --git a/src/TC_database/SS_xeos_PC_mp.c b/src/TC_database/SS_xeos_PC_mp.c index 19ab745..2595158 100644 --- a/src/TC_database/SS_xeos_PC_mp.c +++ b/src/TC_database/SS_xeos_PC_mp.c @@ -6273,2457 +6273,3158 @@ struct ss_pc mp_ilmm_pc_xeos[1430] = { {{0.990000,0.891000,0.000000,0.089000}}}; -struct ss_pc mp_liq_pc_xeos[2450] = { -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.000100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.000100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.000100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.000100,0.996100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.249100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.249100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.249100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.249100,0.996100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.498100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.498100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.498100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.498100,0.996100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.747100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.747100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.747100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.747100,0.996100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.996100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.996100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.996100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.000100,0.996100,0.996100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.000100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.000100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.000100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.249100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.249100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.249100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.498100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.498100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.498100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.747100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.747100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.747100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.996100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.996100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.249100,0.996100,0.747100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.000100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.000100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.249100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.249100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.498100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.498100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.747100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.747100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.996100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.498100,0.996100,0.498100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.000100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.249100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.498100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.747100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.747100,0.996100,0.249100}}, -{{0.000100,0.000100,0.249100,0.000100,0.996100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.996100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.996100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.996100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.000100,0.996100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.000100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.000100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.000100,0.747100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.249100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.249100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.249100,0.747100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.498100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.498100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.498100,0.747100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.747100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.747100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.747100,0.747100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.996100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.996100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.000100,0.996100,0.747100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.000100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.000100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.249100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.249100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.498100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.498100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.747100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.747100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.996100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.249100,0.996100,0.498100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.000100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.249100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.498100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.747100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.498100,0.996100,0.249100}}, -{{0.000100,0.000100,0.249100,0.249100,0.747100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.747100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.747100,0.498100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.747100,0.747100,0.000100}}, -{{0.000100,0.000100,0.249100,0.249100,0.747100,0.996100,0.000100}}, -{{0.000100,0.000100,0.249100,0.498100,0.000100,0.000100,0.000100}}, -{{0.000100,0.000100,0.249100,0.498100,0.000100,0.000100,0.249100}}, -{{0.000100,0.000100,0.249100,0.498100,0.000100,0.000100,0.498100}}, -{{0.000100,0.000100,0.249100,0.498100,0.000100,0.249100,0.000100}}, -{{0.000100,0.000100,0.249100,0.498100,0.000100,0.249100,0.249100}}, -{{0.000100,0.000100,0.249100,0.498100,0.000100,0.249100,0.498100}}, -{{0.000100,0.000100,0.249100,0.498100,0.000100,0.498100,0.000100}}, 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+{{0.960100,0.000100,0.000100,0.000100,0.000100,0.480100,0.000100}}, +{{0.960100,0.000100,0.000100,0.000100,0.000100,0.720100,0.000100}}, +{{0.960100,0.000100,0.000100,0.000100,0.000100,0.960100,0.000100}}, +{{0.960100,0.000100,0.240100,0.000100,0.000100,0.000100,0.000100}}, +{{0.960100,0.000100,0.240100,0.000100,0.000100,0.240100,0.000100}}, +{{0.960100,0.000100,0.240100,0.000100,0.000100,0.480100,0.000100}}, +{{0.960100,0.000100,0.240100,0.000100,0.000100,0.720100,0.000100}}, +{{0.960100,0.000100,0.240100,0.000100,0.000100,0.960100,0.000100}}, +{{0.960100,0.000100,0.480100,0.000100,0.000100,0.000100,0.000100}}, +{{0.960100,0.000100,0.480100,0.000100,0.000100,0.240100,0.000100}}, +{{0.960100,0.000100,0.480100,0.000100,0.000100,0.480100,0.000100}}, +{{0.960100,0.000100,0.480100,0.000100,0.000100,0.720100,0.000100}}, +{{0.960100,0.000100,0.480100,0.000100,0.000100,0.960100,0.000100}}, +{{0.960100,0.000100,0.720100,0.000100,0.000100,0.000100,0.000100}}, +{{0.960100,0.000100,0.720100,0.000100,0.000100,0.240100,0.000100}}, +{{0.960100,0.000100,0.720100,0.000100,0.000100,0.480100,0.000100}}, +{{0.960100,0.000100,0.720100,0.000100,0.000100,0.720100,0.000100}}, +{{0.960100,0.000100,0.720100,0.000100,0.000100,0.960100,0.000100}}, +{{0.960100,0.000100,0.960100,0.000100,0.000100,0.000100,0.000100}}, +{{0.960100,0.000100,0.960100,0.000100,0.000100,0.240100,0.000100}}, +{{0.960100,0.000100,0.960100,0.000100,0.000100,0.480100,0.000100}}, +{{0.960100,0.000100,0.960100,0.000100,0.000100,0.720100,0.000100}}, +{{0.960100,0.000100,0.960100,0.000100,0.000100,0.960100,0.000100}}}; + struct ss_pc mp_ma_pc_xeos[1875] = { {{0.000100,0.000100,0.000100,0.000100,0.000100}}, diff --git a/src/TC_database/SS_xeos_PC_um.c b/src/TC_database/SS_xeos_PC_um.c index d7b8c49..1982a7d 100644 --- a/src/TC_database/SS_xeos_PC_um.c +++ b/src/TC_database/SS_xeos_PC_um.c @@ -40,8 +40,9 @@ struct ss_pc um_ol_pc_xeos[10] = { {{0.800100}}, {{0.900100}}}; -struct ss_pc um_br_pc_xeos[10] = { +struct ss_pc um_br_pc_xeos[11] = { {{0.000100}}, +{{0.007000}}, {{0.100100}}, {{0.200100}}, {{0.300100}}, @@ -4835,6 +4836,6709 @@ struct ss_pc um_po_pc_xeos[10] = { {{0.800100}}, {{0.900100}}}; +struct ss_pc ume_pl4tr_pc_xeos[21] = { +{{0.000100}}, +{{0.049100}}, +{{0.098100}}, +{{0.147100}}, +{{0.196100}}, +{{0.245100}}, +{{0.294100}}, +{{0.343100}}, +{{0.392100}}, +{{0.441100}}, +{{0.490100}}, +{{0.539100}}, +{{0.588100}}, +{{0.637100}}, +{{0.686100}}, +{{0.735100}}, +{{0.784100}}, +{{0.833100}}, +{{0.882100}}, +{{0.931100}}, +{{0.980100}}}; + +struct ss_pc ume_hb_pc_xeos[3640] = { +{{0.240100,0.000100,0.000100,0.000100,0.000100,0.000100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.000100,0.240100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.240100,0.000100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.240100,0.240100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.480100,0.000100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.480100,0.240100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.720100,0.000100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.720100,0.240100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.960100,0.000100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.000100,0.960100,0.240100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.240100,0.000100,0.000100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.240100,0.000100,0.240100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.240100,0.240100,0.000100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.240100,0.240100,0.240100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.240100,0.480100,0.000100,0.000100,0.000100}}, +{{0.240100,0.000100,0.000100,0.240100,0.480100,0.240100,0.000100,0.000100}}, 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+{{0.960100,0.960100,0.000100,0.240100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.000100,0.240100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.000100,0.240100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.000100,0.240100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.000100,0.480100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.000100,0.480100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.000100,0.480100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.000100,0.480100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.000100,0.720100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.000100,0.720100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.000100,0.720100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.000100,0.720100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.000100,0.960100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.000100,0.960100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.000100,0.960100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.000100,0.960100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.240100,0.000100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.240100,0.000100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.240100,0.000100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.240100,0.000100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.240100,0.240100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.240100,0.240100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.240100,0.240100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.240100,0.240100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.240100,0.480100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.240100,0.480100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.240100,0.480100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.240100,0.480100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.240100,0.720100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.240100,0.720100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.240100,0.720100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.240100,0.720100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.240100,0.960100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.240100,0.960100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.240100,0.960100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.240100,0.960100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.480100,0.000100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.480100,0.000100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.480100,0.000100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.480100,0.000100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.480100,0.240100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.480100,0.240100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.480100,0.240100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.480100,0.240100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.480100,0.480100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.480100,0.480100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.480100,0.480100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.480100,0.480100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.480100,0.720100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.480100,0.720100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.480100,0.720100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.480100,0.720100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.480100,0.960100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.480100,0.960100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.480100,0.960100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.480100,0.960100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.720100,0.000100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.720100,0.000100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.720100,0.000100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.720100,0.000100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.720100,0.240100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.720100,0.240100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.720100,0.240100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.720100,0.240100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.720100,0.480100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.720100,0.480100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.720100,0.480100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.720100,0.480100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.720100,0.720100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.720100,0.720100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.720100,0.720100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.720100,0.720100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.720100,0.960100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.720100,0.960100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.720100,0.960100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.720100,0.960100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.960100,0.000100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.960100,0.000100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.960100,0.000100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.960100,0.000100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.960100,0.240100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.960100,0.240100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.960100,0.240100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.960100,0.240100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.960100,0.480100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.960100,0.480100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.960100,0.480100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.960100,0.480100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.960100,0.720100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.960100,0.720100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.960100,0.720100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.960100,0.720100,0.000100,0.000100,0.720100}}, +{{0.960100,0.960100,0.960100,0.960100,0.000100,0.000100,0.000100}}, +{{0.960100,0.960100,0.960100,0.960100,0.000100,0.000100,0.240100}}, +{{0.960100,0.960100,0.960100,0.960100,0.000100,0.000100,0.480100}}, +{{0.960100,0.960100,0.960100,0.960100,0.000100,0.000100,0.720100}}}; + void SS_um_pc_init_function( PC_ref *SS_pc_xeos, int iss, @@ -4864,6 +11568,12 @@ void SS_um_pc_init_function( PC_ref *SS_pc_xeos, SS_pc_xeos[iss].ss_pc_xeos = um_opx_pc_xeos; } else if (strcmp( name, "po") == 0){ SS_pc_xeos[iss].ss_pc_xeos = um_po_pc_xeos; } + else if (strcmp( name, "pl4tr") == 0){ + SS_pc_xeos[iss].ss_pc_xeos = ume_pl4tr_pc_xeos; } + else if (strcmp( name, "hb") == 0){ + SS_pc_xeos[iss].ss_pc_xeos = ume_hb_pc_xeos; } + else if (strcmp( name, "aug") == 0){ + SS_pc_xeos[iss].ss_pc_xeos = ume_aug_pc_xeos; } else{ printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", name); } diff --git a/src/TC_database/TC_init_database.c b/src/TC_database/TC_init_database.c index cbf4b8f..af07e7a 100644 --- a/src/TC_database/TC_init_database.c +++ b/src/TC_database/TC_init_database.c @@ -27,6 +27,7 @@ oxide_data oxide_info = { {60.08 ,101.96 ,56.08 ,40.30 ,71.85 ,94.2 ,61.98 ,79.88 ,16.0 ,70.94 ,151.99 ,18.015 ,44.01 , 32.06 ,35.453 }, {3.0 ,5.0 ,2.0 ,2.0 ,2.0 ,3.0 ,3.0 ,3.0 ,1.0 ,2.0 ,5.0 ,3.0 ,3.0 , 1.0 ,1.0 }, {66.7736,108.653,42.9947,40.3262,38.7162,69.1514,61.1729,70.3246,30.5827,40.1891,106.9795,69.5449,62.8768,9.5557,33.2556 }, + {2,3,1,1,1,1,1,2,1,1,3,1,2,0,0} // for the standard molar entropy the values are already normalized by the reference temperature = 298.15K (25°C) and expressed in kJ }; @@ -41,8 +42,8 @@ metapelite_dataset metapelite_db = { {"liq" ,"fsp" ,"bi" ,"g" ,"ep" ,"ma" ,"mu" ,"opx" ,"sa" ,"cd" ,"st" ,"chl" ,"ctd" ,"sp" ,"ilmm" ,"aq17" }, {1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 }, // allow solvus? - {2450 ,231 ,981 ,756 ,110 ,1875 ,1875 ,1277 ,230 ,343 ,540 ,2270 ,216 ,405 ,1430 ,1 }, // # of pseudocompound - {0.249 ,0.049 ,0.19 ,0.19 ,0.049 ,0.19 ,0.19 ,0.249 ,0.19 ,0.145 ,0.19 ,0.249 ,0.19 ,0.124 ,0.099 ,1.0 }, // discretization step + {3150 ,231 ,981 ,756 ,110 ,1875 ,1875 ,1277 ,230 ,343 ,540 ,2270 ,216 ,405 ,1430 ,1 }, // # of pseudocompound + {0.24 ,0.049 ,0.19 ,0.19 ,0.049 ,0.19 ,0.19 ,0.249 ,0.19 ,0.145 ,0.19 ,0.249 ,0.19 ,0.124 ,0.099 ,1.0 }, // discretization step 6.0, /* max dG under which a phase is considered to be reintroduced */ 473.15, /* max temperature above which PGE solver is active */ @@ -130,7 +131,7 @@ ultramafic_dataset ultramafic_db = { {"fl" ,"ol" ,"br" ,"ch" ,"atg" ,"g" ,"ta" ,"chl" ,"spi" ,"opx" ,"po" ,"anth" }, {1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 }, // allow solvus? - {11 ,10 ,10 ,10 ,489 ,10 ,985 ,2691 ,100 ,196 ,10 ,274 }, // No. of pseudocompound + {11 ,10 ,11 ,10 ,489 ,10 ,985 ,2691 ,100 ,196 ,10 ,274 }, // No. of pseudocompound {0.001 ,0.1 ,0.1 ,0.1 ,0.19 ,0.1 ,0.19 ,0.19 ,0.1 ,0.19 ,0.1 ,0.249 }, // discretization step 4.0, /* max dG under which a phase is considered to be reintroduced */ @@ -147,6 +148,34 @@ ultramafic_dataset ultramafic_db = { 1e-6 /** objective function tolerance */ }; +ultramafic_ext_dataset ultramafic_ext_db = { + 633, /* Endmember default dataset number */ + 9, /* number of oxides */ + 21, /* number of pure phases */ + 15, /* number of solution phases */ + {"SiO2" ,"Al2O3","MgO" ,"FeO" ,"O" ,"H2O" ,"S" ,"CaO" ,"Na2O" }, + {"q" ,"crst" ,"trd" ,"coe" ,"stv" ,"ky" ,"sill" ,"and" ,"pyr" ,"O2" , + "qfm" ,"qif" ,"nno" ,"hm" ,"cco" ,"aH2O" , "aO2" ,"aMgO" ,"aFeO" ,"aAl2O3" ,"aTiO2" }, + {"fl" ,"ol" ,"br" ,"ch" ,"atg" ,"g" ,"ta" ,"chl" ,"spi" ,"opx" ,"po" ,"anth" ,"pl4tr","hb" ,"aug" }, + + {1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 ,1 }, // allow solvus? + {11 ,10 ,11 ,10 ,489 ,10 ,985 ,2691 ,100 ,196 ,10 ,274 ,21 ,3640 ,3036 }, // No. of pseudocompound + {0.001 ,0.1 ,0.1 ,0.1 ,0.19 ,0.1 ,0.19 ,0.19 ,0.1 ,0.19 ,0.1 ,0.249 ,0.049 ,0.24 ,0.24 }, // discretization step + + 4.0, /* max dG under which a phase is considered to be reintroduced */ + 473.15, /* max temperature above which PGE solver is active */ + 873.15, /** minimum temperature above which melt is considered */ + + 4, /** number of inner PGE iterations, this has to be made mass or dG dependent */ + 0.025, /** maximum mol% phase change during one PGE iteration in wt% */ + 1.5, /** maximum delta_G of reference change during PGE */ + 1.0, /** maximum update factor during PGE under-relax < 0.0, over-relax > 0.0 */ + + 1e-1, /** merge instances of solution phase if norm < val */ + 1e-4, /** fraction of solution phase when re-introduced */ + 1e-6 /** objective function tolerance */ +}; + /* Function to allocate the memory of the data to be used/saved during PGE iterations */ global_variable global_variable_TC_init( global_variable gv, bulk_info *z_b ){ @@ -355,6 +384,51 @@ global_variable global_variable_TC_init( global_variable gv, gv.SS_PC_stp[i] = db.SS_PC_stp[i]; } } + else if (gv.EM_database == 5){ + ultramafic_ext_dataset db = ultramafic_ext_db; + if (gv.EM_dataset == -1){ + gv.EM_dataset = db.ds_version; + } + gv.len_pp = db.n_pp; + gv.len_ss = db.n_ss; + gv.len_ox = db.n_ox; + + gv.PC_df_add = db.PC_df_add; /** min value of df under which the PC is added */ + gv.solver_switch_T = db.solver_switch_T; + gv.min_melt_T = db.min_melt_T; /** minimum temperature above which melt is considered */ + + gv.inner_PGE_ite = db.inner_PGE_ite; /** number of inner PGE iterations, this has to be made mass or dG dependent */ + gv.max_n_phase = db.max_n_phase; /** maximum mol% phase change during one PGE iteration in wt% */ + gv.max_g_phase = db.max_g_phase; /** maximum delta_G of reference change during PGE */ + gv.max_fac = db.max_fac; /** maximum update factor during PGE under-relax < 0.0, over-relax > 0.0 */ + + gv.merge_value = db.merge_value; /** merge instances of solution phase if norm < val */ + gv.re_in_n = db.re_in_n; /** fraction of phase when being reintroduce. */ + gv.obj_tol = db.obj_tol; + gv.ox = malloc (gv.len_ox * sizeof(char*) ); + for (i = 0; i < gv.len_ox; i++){ + gv.ox[i] = malloc(20 * sizeof(char)); + strcpy(gv.ox[i],db.ox[i]); + } + + gv.PP_list = malloc (gv.len_pp * sizeof(char*) ); + for (i = 0; i < (gv.len_pp); i++){ + gv.PP_list[i] = malloc(20 * sizeof(char)); + strcpy(gv.PP_list[i],db.PP[i]); + } + + gv.SS_list = malloc ((gv.len_ss) * sizeof (char*) ); + gv.n_SS_PC = malloc ((gv.len_ss) * sizeof (int) ); + gv.verifyPC = malloc ((gv.len_ss) * sizeof (int) ); + gv.SS_PC_stp = malloc ((gv.len_ss) * sizeof (double) ); + for (i = 0; i < gv.len_ss; i++){ + gv.SS_list[i] = malloc(20 * sizeof(char) ); + strcpy(gv.SS_list[i],db.SS[i]); + gv.verifyPC[i] = db.verifyPC[i]; + gv.n_SS_PC[i] = db.n_SS_PC[i]; + gv.SS_PC_stp[i] = db.SS_PC_stp[i]; + } + } /** ALLOCATE MEMORY OF OTHER GLOBAL VARIABLES @@ -474,6 +548,9 @@ global_variable global_variable_TC_init( global_variable gv, else if (strcmp( gv.ox[i], "O") == 0){ gv.O_id = i; } + else if (strcmp( gv.ox[i], "S") == 0){ + gv.S_id = i; + } else if (strcmp( gv.ox[i], "Cr2O3") == 0){ gv.Cr2O3_id = i; } @@ -520,7 +597,7 @@ global_variable get_bulk_metapelite( global_variable gv) { gv.test = 0; if (gv.verbose == 1){ printf("\n"); - printf(" - No predefined bulk provided -> user custom bulk (if none provided, will run default KLB1)\n"); + printf(" - No predefined bulk provided -> user custom bulk (if none provided, will run default FPWorldMedian pelite)\n"); } } if (gv.test == 0){ //FPWorldMedian pelite @@ -617,7 +694,7 @@ global_variable get_bulk_metabasite( global_variable gv) { gv.test = 0; if (gv.verbose == 1){ printf("\n"); - printf(" - No predefined bulk provided -> user custom bulk (if none provided, will run default KLB1)\n"); + printf(" - No predefined bulk provided -> user custom bulk (if none provided, will run default SM89 oxidised average MORB)\n"); } } if (gv.test == 0){ @@ -853,7 +930,7 @@ global_variable get_bulk_ultramafic( global_variable gv) { gv.test = 0; if (gv.verbose == 1){ printf("\n"); - printf(" - No predefined bulk provided -> user custom bulk (if none provided, will run default KLB1)\n"); + printf(" - No predefined bulk provided -> user custom bulk (if none provided, will run default Serpentine oxidized)\n"); } } if (gv.test == 0){ //Evans&Forst 2021, Serpentine oxidized @@ -883,3 +960,62 @@ global_variable get_bulk_ultramafic( global_variable gv) { } return gv; } + +/* Provide a list of test bulk-rock composition for the ultramafic database (Evans & Frost, 2021)*/ +global_variable get_bulk_ultramafic_ext( global_variable gv) { + if (gv.test != -1){ + if (gv.verbose == 1){ + printf("\n"); + printf(" - Minimization using in-built bulk-rock : test %2d\n",gv.test); + } + } + else{ + gv.test = 0; + if (gv.verbose == 1){ + printf("\n"); + printf(" - No predefined bulk provided -> user custom bulk (if none provided, will run default Serpentine oxidized)\n"); + } + } + if (gv.test == 0){ //Barberton Komatiite, Tamblyn et al.,2022 + /* SiO2 Al2O3 MgO FeO O H2O S */ + gv.bulk_rock[0] = 38.51 ; /** SiO2 */ + gv.bulk_rock[1] = 2.25; /** Al2O2 */ + gv.bulk_rock[2] = 29.03; /** MgO */ + gv.bulk_rock[3] = 4.65; /** FeO */ + gv.bulk_rock[4] = 0.5; /** O */ + gv.bulk_rock[5] = 16.0; /** H2O */ + gv.bulk_rock[6] = 0.1; /** S */ + gv.bulk_rock[7] = 6.92; /** CaO */ + gv.bulk_rock[8] = 0.25; /** Na2O */ + } + else if (gv.test == 1){ //Evans&Forst 2021, Serpentine oxidized + /* SiO2 Al2O3 MgO FeO O H2O S */ + gv.bulk_rock[0] = 20.044 ; /** SiO2 */ + gv.bulk_rock[1] = 0.6256; /** Al2O2 */ + gv.bulk_rock[2] = 29.24; /** MgO */ + gv.bulk_rock[3] = 3.149; /** FeO */ + gv.bulk_rock[4] = 0.7324; /** O */ + gv.bulk_rock[5] = 46.755; /** H2O */ + gv.bulk_rock[6] = 0.3; /** S */ + gv.bulk_rock[7] = 2.0; /** CaO */ + gv.bulk_rock[8] = 0.15; /** Na2O */ + } + else if (gv.test == 2){ //Evans&Forst 2021, Serpentine reduced + /* SiO2 Al2O3 MgO FeO O H2O S */ + gv.bulk_rock[0] = 20.044 ; /** SiO2 */ + gv.bulk_rock[1] = 0.6256; /** Al2O2 */ + gv.bulk_rock[2] = 29.24; /** MgO */ + gv.bulk_rock[3] = 3.149; /** FeO */ + gv.bulk_rock[4] = 0.1324; /** O */ + gv.bulk_rock[5] = 46.755; /** H2O */ + gv.bulk_rock[6] = 0.3; /** S */ + gv.bulk_rock[7] = 2.0; /** CaO */ + gv.bulk_rock[8] = 0.15; /** Na2O */ + } + + else{ + printf("Unknown test %i - please specify a different test! \n", gv.test); + exit(EXIT_FAILURE); + } + return gv; +} diff --git a/src/TC_database/TC_init_database.h b/src/TC_database/TC_init_database.h index 38e7c2d..d70f6c3 100644 --- a/src/TC_database/TC_init_database.h +++ b/src/TC_database/TC_init_database.h @@ -22,6 +22,7 @@ double oxMass[15]; double atPerOx[15]; double ElEntropy[15]; //standard molar entropy + double OPerOx[15]; } oxide_data; @@ -158,6 +159,37 @@ } ultramafic_dataset; + typedef struct ultramafic_ext_datasets { + int ds_version; + int n_ox; + int n_pp; + int n_ss; + char ox[9][20]; + char PP[21][20]; + char SS[15][20]; + + int verifyPC[15]; + int n_SS_PC[15]; + double SS_PC_stp[15]; + + double PC_df_add; /** min value of df under which the PC is added */ + double solver_switch_T; + double min_melt_T; + + double inner_PGE_ite; /** number of inner PGE iterations, this has to be made mass or dG dependent */ + double max_n_phase; /** maximum mol% phase change during one PGE iteration in wt% */ + double max_g_phase; /** maximum delta_G of reference change during PGE */ + double max_fac; /** maximum update factor during PGE under-relax < 0.0, over-relax > 0.0 */ + + double merge_value; /** max norm distance between two instances of a solution phase */ + double re_in_n; /** fraction of phase when being reintroduce. */ + + double obj_tol; + + } ultramafic_ext_dataset; + + + global_variable global_variable_TC_init( global_variable gv, bulk_info *z_b ); @@ -165,5 +197,5 @@ global_variable get_bulk_metabasite( global_variable gv); global_variable get_bulk_igneous( global_variable gv); global_variable get_bulk_ultramafic( global_variable gv); - + global_variable get_bulk_ultramafic_ext( global_variable gv); #endif \ No newline at end of file diff --git a/src/TC_database/TC_solution_phases.h b/src/TC_database/TC_solution_phases.h index 82473b7..fe4f0fb 100644 --- a/src/TC_database/TC_solution_phases.h +++ b/src/TC_database/TC_solution_phases.h @@ -21,5 +21,4 @@ #include "SS_xeos_PC_mb.h" #include "SS_xeos_PC_ig.h" #include "SS_xeos_PC_um.h" - #endif \ No newline at end of file diff --git a/src/TC_database/gss_function.c b/src/TC_database/gss_function.c index cb7d3a7..a696b12 100644 --- a/src/TC_database/gss_function.c +++ b/src/TC_database/gss_function.c @@ -1541,8 +1541,8 @@ SS_ref G_SS_mb_spn_function(SS_ref SS_ref_db, char* research_group, int EM_datab }; SS_ref_db.W[0] = 0.0; - SS_ref_db.W[1] = 27.0000000000000; - SS_ref_db.W[2] = 30.0000000000000; + SS_ref_db.W[1] = 27.; + SS_ref_db.W[2] = 30.; em_data herc_eq = get_em_data( research_group, EM_database, @@ -6979,6 +6979,13 @@ SS_ref G_SS_um_fluid_function(SS_ref SS_ref_db, char* research_group, int EM_dat }; SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 0.01-eps; + + if (z_b.bulk_rock[4] == 0.){ + SS_ref_db.z_em[0] = 0.0; + SS_ref_db.d_em[0] = 1.0; + SS_ref_db.bounds_ref[0][0] = 0.0; + SS_ref_db.bounds_ref[0][1] = 0.0; + } return SS_ref_db; } @@ -7284,7 +7291,7 @@ SS_ref G_SS_um_atg_function(SS_ref SS_ref_db, char* research_group, int EM_datas SS_ref_db.Comp[3][i] = atg_eq.C[i]/16.0 - ta_eq.C[i] + tats_eq.C[i]; SS_ref_db.Comp[4][i] = andr_eq.C[i]/2.0 + atg_eq.C[i]/16.0 - gr_eq.C[i]/2.0 - ta_eq.C[i] + tats_eq.C[i]; } - + for (i = 0; i < n_em; i++){ SS_ref_db.z_em[i] = 1.0; }; @@ -7293,6 +7300,13 @@ SS_ref G_SS_um_atg_function(SS_ref SS_ref_db, char* research_group, int EM_datas SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; SS_ref_db.bounds_ref[3][0] = -1.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; + + if (z_b.bulk_rock[4] == 0.){ + SS_ref_db.z_em[4] = 0.0; + SS_ref_db.d_em[4] = 1.0; + SS_ref_db.bounds_ref[2][0] = 0.0; + SS_ref_db.bounds_ref[2][1] = 0.0; + } return SS_ref_db; } @@ -7470,7 +7484,7 @@ SS_ref G_SS_um_ta_function(SS_ref SS_ref_db, char* research_group, int EM_datase SS_ref_db.Comp[4][i] = andr_eq.C[i]/2.0 - gr_eq.C[i]/2.0 + tats_eq.C[i]; SS_ref_db.Comp[5][i] = tap_eq.C[i]; } - + for (i = 0; i < n_em; i++){ SS_ref_db.z_em[i] = 1.0; }; @@ -7480,6 +7494,13 @@ SS_ref G_SS_um_ta_function(SS_ref SS_ref_db, char* research_group, int EM_datase SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; SS_ref_db.bounds_ref[4][0] = -1.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; + + if (z_b.bulk_rock[4] == 0.){ + SS_ref_db.z_em[4] = 0.0; + SS_ref_db.d_em[4] = 1.0; + SS_ref_db.bounds_ref[2][0] = 0.0; + SS_ref_db.bounds_ref[2][1] = 0.0; + } return SS_ref_db; } @@ -7603,7 +7624,7 @@ SS_ref G_SS_um_chl_function(SS_ref SS_ref_db, char* research_group, int EM_datas SS_ref_db.Comp[5][i] = afchl_eq.C[i] - clin_eq.C[i]/5.0 + daph_eq.C[i]/5.0; SS_ref_db.Comp[6][i] = andr_eq.C[i]/2.0 + clin_eq.C[i] - gr_eq.C[i]/2.0; } - + for (i = 0; i < n_em; i++){ SS_ref_db.z_em[i] = 1.0; }; @@ -7614,7 +7635,14 @@ SS_ref G_SS_um_chl_function(SS_ref SS_ref_db, char* research_group, int EM_datas SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; SS_ref_db.bounds_ref[4][0] = -1.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; SS_ref_db.bounds_ref[5][0] = -1.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; - + + if (z_b.bulk_rock[4] == 0.){ + SS_ref_db.z_em[6] = 0.0; + SS_ref_db.d_em[6] = 1.0; + SS_ref_db.bounds_ref[2][0] = 0.0; + SS_ref_db.bounds_ref[2][1] = 0.0; + } + return SS_ref_db; } @@ -7781,7 +7809,7 @@ SS_ref G_SS_um_spi_function(SS_ref SS_ref_db, char* research_group, int EM_datas SS_ref_db.Comp[1][i] = sp_eq.C[i]; SS_ref_db.Comp[2][i] = mt_eq.C[i]; } - + for (i = 0; i < n_em; i++){ SS_ref_db.z_em[i] = 1.0; }; @@ -7789,6 +7817,13 @@ SS_ref G_SS_um_spi_function(SS_ref SS_ref_db, char* research_group, int EM_datas SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; + if (z_b.bulk_rock[4] == 0.){ + SS_ref_db.z_em[2] = 0.0; + SS_ref_db.d_em[2] = 1.0; + SS_ref_db.bounds_ref[1][0] = 1.0; + SS_ref_db.bounds_ref[1][1] = 1.0; + } + return SS_ref_db; } @@ -7886,7 +7921,7 @@ SS_ref G_SS_um_opx_function(SS_ref SS_ref_db, char* research_group, int EM_datas SS_ref_db.Comp[3][i] = mgts_eq.C[i]; SS_ref_db.Comp[4][i] = andr_eq.C[i]/2.0 - gr_eq.C[i]/2.0 + mgts_eq.C[i]; } - + for (i = 0; i < n_em; i++){ SS_ref_db.z_em[i] = 1.0; }; @@ -7896,6 +7931,13 @@ SS_ref G_SS_um_opx_function(SS_ref SS_ref_db, char* research_group, int EM_datas SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; + if (z_b.bulk_rock[4] == 0.){ + SS_ref_db.z_em[4] = 0.0; + SS_ref_db.d_em[4] = 1.0; + SS_ref_db.bounds_ref[2][0] = 0.0; + SS_ref_db.bounds_ref[2][1] = 0.0; + } + return SS_ref_db; } @@ -7957,157 +7999,574 @@ SS_ref G_SS_um_po_function(SS_ref SS_ref_db, char* research_group, int EM_datase }; SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; - - return SS_ref_db; -} -SS_ref G_SS_mb_EM_function( global_variable gv, - SS_ref SS_ref_db, - int EM_dataset, - bulk_info z_b, - char *name ){ - - double eps = gv.bnd_val; - double P = SS_ref_db.P; - double T = SS_ref_db.T; - - SS_ref_db.ss_flags[0] = 1; - /* Associate the right solid-solution data */ - for (int FD = 0; FD < gv.n_Diff; FD++){ /* cycle twice in order to get gb_P_eps to calculate densities later on */ - - if (FD == 8 || FD == 9){ // dG/dP0 to get Volume at P = 1bar - SS_ref_db.P = 1.+ gv.gb_P_eps*gv.pdev[0][FD]; - SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; - } - else{ - SS_ref_db.P = P + gv.gb_P_eps*gv.pdev[0][FD]; - SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; - } + return SS_ref_db; +} - if (strcmp( name, "liq") == 0 ){ - /* turn of liquid when T < 600°C) */ - if ( T < gv.min_melt_T){ - SS_ref_db.ss_flags[0] = 0; - } - SS_ref_db = G_SS_mb_liq_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "hb") == 0 ){ - SS_ref_db = G_SS_mb_hb_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "aug") == 0 ){ - SS_ref_db = G_SS_mb_aug_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "dio") == 0 ){ - SS_ref_db = G_SS_mb_dio_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "opx") == 0 ){ - SS_ref_db = G_SS_mb_opx_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "g") == 0 ){ - SS_ref_db = G_SS_mb_g_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "ol") == 0 ){ - SS_ref_db = G_SS_mb_ol_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "fsp") == 0 ){ - SS_ref_db = G_SS_mb_fsp_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "abc") == 0 ){ - SS_ref_db = G_SS_mb_abc_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "k4tr") == 0 ){ - SS_ref_db = G_SS_mb_k4tr_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "sp") == 0 ){ - if (z_b.bulk_rock[gv.O_id] == 0.){ - SS_ref_db.ss_flags[0] = 0; - } - SS_ref_db = G_SS_mb_sp_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "spn") == 0 ){ - if (z_b.bulk_rock[gv.O_id] != 0.){ - SS_ref_db.ss_flags[0] = 0; - } - SS_ref_db = G_SS_mb_spn_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "ilm") == 0 ){ - if (z_b.bulk_rock[gv.TiO2_id] == 0.){ - SS_ref_db.ss_flags[0] = 0; - } - SS_ref_db = G_SS_mb_ilm_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "ilmm") == 0 ){ - if (z_b.bulk_rock[gv.TiO2_id] == 0.){ - SS_ref_db.ss_flags[0] = 0; - } - SS_ref_db = G_SS_mb_ilmm_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "ep") == 0 ){ - SS_ref_db = G_SS_mb_ep_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "bi") == 0 ){ - SS_ref_db = G_SS_mb_bi_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "mu") == 0 ){ - SS_ref_db = G_SS_mb_mu_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else if (strcmp( name, "chl") == 0 ){ - SS_ref_db = G_SS_mb_chl_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } - else{ - printf("\nsolid solution '%s' is not in the database\n",name); } +/** + retrieve reference thermodynamic data for ume_pl4tr +*/ +SS_ref G_SS_ume_pl4tr_function(SS_ref SS_ref_db, char* research_group, int EM_dataset, int len_ox, bulk_info z_b, double eps){ + + int i, j; + int n_em = SS_ref_db.n_em; + + char *EM_tmp[] = {"ab","an"}; + for (int i = 0; i < SS_ref_db.n_em; i++){ + strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); + }; + int n_sf = SS_ref_db.n_sf; + + int n_xeos = SS_ref_db.n_xeos; + char *CV_tmp[] = {"ca"}; + for (int i = 0; i < SS_ref_db.n_xeos; i++){ + strcpy(SS_ref_db.CV_list[i],CV_tmp[i]); + }; - for (int j = 0; j < SS_ref_db.n_em; j++){ - SS_ref_db.mu_array[FD][j] = SS_ref_db.gbase[j]; - } + char *SF_tmp[] = {"xNaA","xCaA","xAlTB","xSiTB"}; + for (int i = 0; i < SS_ref_db.n_sf; i++){ + strcpy(SS_ref_db.SF_list[i],SF_tmp[i]); + }; + + SS_ref_db.W[0] = -0.04*SS_ref_db.P - 0.00935*SS_ref_db.T + 14.6; + + em_data ab_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "ab", + "equilibrium" ); + + em_data an_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "an", + "equilibrium" ); + + SS_ref_db.gbase[0] = ab_eq.gb; + SS_ref_db.gbase[1] = an_eq.gb; + + SS_ref_db.ElShearMod[0] = ab_eq.ElShearMod; + SS_ref_db.ElShearMod[1] = an_eq.ElShearMod; + + for (i = 0; i < len_ox; i++){ + SS_ref_db.Comp[0][i] = ab_eq.C[i]; + SS_ref_db.Comp[1][i] = an_eq.C[i]; } - - for (int j = 0; j < SS_ref_db.n_xeos; j++){ - SS_ref_db.bounds[j][0] = SS_ref_db.bounds_ref[j][0]; - SS_ref_db.bounds[j][1] = SS_ref_db.bounds_ref[j][1]; - } - - /* Calculate the number of atoms in the bulk-rock composition */ - double fbc = 0.0; - for (int i = 0; i < gv.len_ox; i++){ - fbc += z_b.bulk_rock[i]*z_b.apo[i]; - } - - /* get the numer of atoms per endmember, needed to update normalization factor for liquid */ - for (int i = 0; i < SS_ref_db.n_em; i++){ - SS_ref_db.ape[i] = 0.0; - for (int j = 0; j < gv.len_ox; j++){ - SS_ref_db.ape[i] += SS_ref_db.Comp[i][j]*z_b.apo[j]; - } - } - - SS_ref_db.fbc = z_b.fbc; - - if (gv.verbose == 1){ - printf(" %4s:",name); - - /* display Gibbs free energy of reference? */ - for (int j = 0; j < SS_ref_db.n_em; j++){ - printf(" %+12.5f",SS_ref_db.gbase[j]); - } - printf("\n"); - - /* display molar composition */ - printf("\n S A C M F K N T O H\n"); - for (int i = 0; i < SS_ref_db.n_em; i++){ - for (int j = 0; j < gv.len_ox; j++){ - printf(" %.1f",SS_ref_db.Comp[i][j]); - } - printf("\n"); - } - printf("\n"); - - } - - return SS_ref_db; -}; + + for (i = 0; i < n_em; i++){ + SS_ref_db.z_em[i] = 1.0; + }; + + SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; + + return SS_ref_db; +} /** - checks if it can satisfy the mass constraint + retrieve reference thermodynamic data for ume_hb */ -SS_ref G_SS_ig_EM_function( global_variable gv, - SS_ref SS_ref_db, - int EM_dataset, - bulk_info z_b, - char *name ){ - - double eps = gv.bnd_val; - double P = SS_ref_db.P; - double T = SS_ref_db.T; - - SS_ref_db.ss_flags[0] = 1; +SS_ref G_SS_ume_hb_function(SS_ref SS_ref_db, char* research_group, int EM_dataset, int len_ox, bulk_info z_b, double eps){ + + int i, j; + int n_em = SS_ref_db.n_em; + + char *EM_tmp[] = {"tr","tsm","prgm","glm","cumm","grnm","a","b","mrb"}; + for (int i = 0; i < SS_ref_db.n_em; i++){ + strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); + }; + int n_sf = SS_ref_db.n_sf; - /* Associate the right solid-solution data */ - for (int FD = 0; FD < gv.n_Diff; FD++){ /* cycle twice in order to get gb_P_eps to calculate densities later on */ - + int n_xeos = SS_ref_db.n_xeos; + char *CV_tmp[] = {"x","y","z","a","c","f","Q1","Q2"}; + for (int i = 0; i < SS_ref_db.n_xeos; i++){ + strcpy(SS_ref_db.CV_list[i],CV_tmp[i]); + }; + + char *SF_tmp[] = {"xvA","xNaA","xMgM13","xFeM13","xMgM2","xFeM2","xAlM2","xFe3M2","xCaM4","xMgM4","xFeM4","xNaM4","xSiT1","xAlT1"}; + for (int i = 0; i < SS_ref_db.n_sf; i++){ + strcpy(SS_ref_db.SF_list[i],SF_tmp[i]); + }; + + SS_ref_db.W[0] = 20.; + SS_ref_db.W[1] = 25.; + SS_ref_db.W[2] = 65.; + SS_ref_db.W[3] = 45.; + SS_ref_db.W[4] = 75.; + SS_ref_db.W[5] = 57.; + SS_ref_db.W[6] = 63.; + SS_ref_db.W[7] = 52.; + SS_ref_db.W[8] = -40.; + SS_ref_db.W[9] = 25.; + SS_ref_db.W[10] = 70.; + SS_ref_db.W[11] = 80.; + SS_ref_db.W[12] = 70.; + SS_ref_db.W[13] = 72.5000000000000; + SS_ref_db.W[14] = 20.; + SS_ref_db.W[15] = 50.; + SS_ref_db.W[16] = 90.; + SS_ref_db.W[17] = 106.700000000000; + SS_ref_db.W[18] = 94.8000000000000; + SS_ref_db.W[19] = 94.8000000000000; + SS_ref_db.W[20] = 40.; + SS_ref_db.W[21] = 100.000000000000; + SS_ref_db.W[22] = 113.500000000000; + SS_ref_db.W[23] = 100.000000000000; + SS_ref_db.W[24] = 111.200000000000; + SS_ref_db.W[25] = 0.0; + SS_ref_db.W[26] = 33.; + SS_ref_db.W[27] = 18.; + SS_ref_db.W[28] = 23.; + SS_ref_db.W[29] = 80.; + SS_ref_db.W[30] = 12.; + SS_ref_db.W[31] = 8.0; + SS_ref_db.W[32] = 91.; + SS_ref_db.W[33] = 20.; + SS_ref_db.W[34] = 80.; + SS_ref_db.W[35] = 90.; + + SS_ref_db.v[0] = 1.0; + SS_ref_db.v[1] = 1.5; + SS_ref_db.v[2] = 1.7; + SS_ref_db.v[3] = 0.80; + SS_ref_db.v[4] = 1.0; + SS_ref_db.v[5] = 1.0; + SS_ref_db.v[6] = 1.0; + SS_ref_db.v[7] = 1.0; + SS_ref_db.v[8] = 0.80; + + + em_data tr_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "tr", + "equilibrium" ); + + em_data ts_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "ts", + "equilibrium" ); + + em_data parg_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "parg", + "equilibrium" ); + + em_data gl_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "gl", + "equilibrium" ); + + em_data cumm_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "cumm", + "equilibrium" ); + + em_data grun_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "grun", + "equilibrium" ); + + em_data andr_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "andr", + "equilibrium" ); + + em_data gr_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "gr", + "equilibrium" ); + + SS_ref_db.gbase[0] = tr_eq.gb; + SS_ref_db.gbase[1] = ts_eq.gb + 10.0; + SS_ref_db.gbase[2] = parg_eq.gb - 10.0; + SS_ref_db.gbase[3] = gl_eq.gb - 3.0; + SS_ref_db.gbase[4] = cumm_eq.gb; + SS_ref_db.gbase[5] = grun_eq.gb - 3.0; + SS_ref_db.gbase[6] = 0.428571428571429*cumm_eq.gb + 0.571428571428571*grun_eq.gb - 11.2; + SS_ref_db.gbase[7] = 0.285714285714286*cumm_eq.gb + 0.714285714285714*grun_eq.gb - 13.8; + SS_ref_db.gbase[8] = andr_eq.gb + gl_eq.gb -gr_eq.gb; + + SS_ref_db.ElShearMod[0] = tr_eq.ElShearMod; + SS_ref_db.ElShearMod[1] = ts_eq.ElShearMod; + SS_ref_db.ElShearMod[2] = parg_eq.ElShearMod; + SS_ref_db.ElShearMod[3] = gl_eq.ElShearMod; + SS_ref_db.ElShearMod[4] = cumm_eq.ElShearMod; + SS_ref_db.ElShearMod[5] = grun_eq.ElShearMod; + SS_ref_db.ElShearMod[6] = 0.428571428571429*cumm_eq.ElShearMod + 0.571428571428571*grun_eq.ElShearMod; + SS_ref_db.ElShearMod[7] = 0.285714285714286*cumm_eq.ElShearMod + 0.714285714285714*grun_eq.ElShearMod; + SS_ref_db.ElShearMod[8] = andr_eq.ElShearMod + gl_eq.ElShearMod -gr_eq.ElShearMod; + + for (i = 0; i < len_ox; i++){ + SS_ref_db.Comp[0][i] = tr_eq.C[i]; + SS_ref_db.Comp[1][i] = ts_eq.C[i]; + SS_ref_db.Comp[2][i] = parg_eq.C[i]; + SS_ref_db.Comp[3][i] = gl_eq.C[i]; + SS_ref_db.Comp[4][i] = cumm_eq.C[i]; + SS_ref_db.Comp[5][i] = grun_eq.C[i]; + SS_ref_db.Comp[6][i] = 0.428571428571429*cumm_eq.C[i] + 0.571428571428571*grun_eq.C[i]; + SS_ref_db.Comp[7][i] = 0.285714285714286*cumm_eq.C[i] + 0.714285714285714*grun_eq.C[i]; + SS_ref_db.Comp[8][i] = andr_eq.C[i] + gl_eq.C[i] -gr_eq.C[i]; + } + + for (i = 0; i < n_em; i++){ + SS_ref_db.z_em[i] = 1.0; + }; + + SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; + SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; + SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; + SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; + SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; + SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 1.0-eps; + SS_ref_db.bounds_ref[6][0] = -1.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; + SS_ref_db.bounds_ref[7][0] = -1.0+eps; SS_ref_db.bounds_ref[7][1] = 1.0-eps; + + if (z_b.bulk_rock[4] == 0.){ + SS_ref_db.z_em[8] = 0.0; + SS_ref_db.d_em[8] = 1.0; + SS_ref_db.bounds_ref[5][0] = 0.0; + SS_ref_db.bounds_ref[5][1] = 0.0; + } + + return SS_ref_db; +} + +/** + retrieve reference thermodynamic data for ume_aug +*/ +SS_ref G_SS_ume_aug_function(SS_ref SS_ref_db, char* research_group, int EM_dataset, int len_ox, bulk_info z_b, double eps){ + + int i, j; + int n_em = SS_ref_db.n_em; + + char *EM_tmp[] = {"di","cenh","cfs","jdm","acmm","ocats","dcats","fmc"}; + for (int i = 0; i < SS_ref_db.n_em; i++){ + strcpy(SS_ref_db.EM_list[i],EM_tmp[i]); + }; + int n_xeos = SS_ref_db.n_xeos; + char *CV_tmp[] = {"x","y","f","z","j","Qfm","Qa1"}; + for (int i = 0; i < SS_ref_db.n_xeos; i++){ + strcpy(SS_ref_db.CV_list[i],CV_tmp[i]); + }; + char *SF_tmp[] = {"xMgM1","xFeM1","xAlM1","xFe3M1","xMgM2","xFeM2","xCaM2","xNaM2","xSiT1","xAlT1","xSiT2","xAlT2"}; + for (int i = 0; i < SS_ref_db.n_sf; i++){ + strcpy(SS_ref_db.SF_list[i],SF_tmp[i]); + }; + + SS_ref_db.W[0] = 29.8 - 0.03*SS_ref_db.P; + SS_ref_db.W[1] = 25.8 - 0.03*SS_ref_db.P; + SS_ref_db.W[2] = 26.0; + SS_ref_db.W[3] = 21.0; + SS_ref_db.W[4] = 12.3 - 0.01*SS_ref_db.P; + SS_ref_db.W[5] = 12.3 - 0.01*SS_ref_db.P; + SS_ref_db.W[6] = 20.6 - 0.03*SS_ref_db.P; + SS_ref_db.W[7] = 2.30; + SS_ref_db.W[8] = 50.0; + SS_ref_db.W[9] = 62.0; + SS_ref_db.W[10] = 45.7 - 0.29*SS_ref_db.P; + SS_ref_db.W[11] = 45.7 - 0.29*SS_ref_db.P; + SS_ref_db.W[12] = 4.00; + SS_ref_db.W[13] = 60.0; + SS_ref_db.W[14] = 58.0; + SS_ref_db.W[15] = 48.0; + SS_ref_db.W[16] = 48.0; + SS_ref_db.W[17] = 3.50; + SS_ref_db.W[18] = 5.00; + SS_ref_db.W[19] = 40.0; + SS_ref_db.W[20] = 40.0; + SS_ref_db.W[21] = 40.0; + SS_ref_db.W[22] = 35.0; + SS_ref_db.W[23] = 35.0; + SS_ref_db.W[24] = 60.0; + SS_ref_db.W[25] = 0.01*SS_ref_db.P + 3.8; + SS_ref_db.W[26] = 50.0; + SS_ref_db.W[27] = 50.0; + + SS_ref_db.v[0] = 1.20; + SS_ref_db.v[1] = 1.00; + SS_ref_db.v[2] = 1.00; + SS_ref_db.v[3] = 1.20; + SS_ref_db.v[4] = 1.20; + SS_ref_db.v[5] = 1.90; + SS_ref_db.v[6] = 1.90; + SS_ref_db.v[7] = 1.00; + + + em_data di_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "di", + "equilibrium" ); + + em_data en_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "en", + "equilibrium" ); + + em_data fs_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "fs", + "equilibrium" ); + + em_data jd_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "jd", + "equilibrium" ); + + em_data acm_eq = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "acm", + "equilibrium" ); + + em_data cats_or = get_em_data( research_group, EM_dataset, + len_ox, + z_b, + SS_ref_db.P, + SS_ref_db.T, + "cats", + "ordered" ); + + SS_ref_db.gbase[0] = di_eq.gb; + SS_ref_db.gbase[1] = 0.048*z_b.P - 0.002*z_b.T + en_eq.gb + 3.5; + SS_ref_db.gbase[2] = 0.045*z_b.P - 0.002*z_b.T + fs_eq.gb + 2.1; + SS_ref_db.gbase[3] = jd_eq.gb + 2.0; + SS_ref_db.gbase[4] = acm_eq.gb - 5.0; + SS_ref_db.gbase[5] = cats_or.gb; + SS_ref_db.gbase[6] = 0.01*z_b.P - 0.002882*z_b.T + cats_or.gb + 3.8; + SS_ref_db.gbase[7] = 0.0465*z_b.P - 0.002*z_b.T + 0.5*en_eq.gb + 0.5*fs_eq.gb - 1.6; + + SS_ref_db.ElShearMod[0] = di_eq.ElShearMod; + SS_ref_db.ElShearMod[1] = en_eq.ElShearMod; + SS_ref_db.ElShearMod[2] = fs_eq.ElShearMod; + SS_ref_db.ElShearMod[3] = jd_eq.ElShearMod; + SS_ref_db.ElShearMod[4] = acm_eq.ElShearMod; + SS_ref_db.ElShearMod[5] = cats_or.ElShearMod; + SS_ref_db.ElShearMod[6] = cats_or.ElShearMod; + SS_ref_db.ElShearMod[7] = 0.5*en_eq.ElShearMod + 0.5*fs_eq.ElShearMod; + + for (i = 0; i < len_ox; i++){ + SS_ref_db.Comp[0][i] = di_eq.C[i]; + SS_ref_db.Comp[1][i] = en_eq.C[i]; + SS_ref_db.Comp[2][i] = fs_eq.C[i]; + SS_ref_db.Comp[3][i] = jd_eq.C[i]; + SS_ref_db.Comp[4][i] = acm_eq.C[i]; + SS_ref_db.Comp[5][i] = cats_or.C[i]; + SS_ref_db.Comp[6][i] = cats_or.C[i]; + SS_ref_db.Comp[7][i] = 0.5*en_eq.C[i] + 0.5*fs_eq.C[i]; + } + + for (i = 0; i < n_em; i++){ + SS_ref_db.z_em[i] = 1.0; + }; + + SS_ref_db.bounds_ref[0][0] = 0.0+eps; SS_ref_db.bounds_ref[0][1] = 1.0-eps; + SS_ref_db.bounds_ref[1][0] = 0.0+eps; SS_ref_db.bounds_ref[1][1] = 1.0-eps; + SS_ref_db.bounds_ref[2][0] = 0.0+eps; SS_ref_db.bounds_ref[2][1] = 1.0-eps; + SS_ref_db.bounds_ref[3][0] = 0.0+eps; SS_ref_db.bounds_ref[3][1] = 1.0-eps; + SS_ref_db.bounds_ref[4][0] = 0.0+eps; SS_ref_db.bounds_ref[4][1] = 1.0-eps; + SS_ref_db.bounds_ref[5][0] = 0.0+eps; SS_ref_db.bounds_ref[5][1] = 2.0-eps; + SS_ref_db.bounds_ref[6][0] = 0.0+eps; SS_ref_db.bounds_ref[6][1] = 1.0-eps; + + if (z_b.bulk_rock[4] == 0.){ + SS_ref_db.z_em[4] = 0.0; + SS_ref_db.d_em[4] = 1.0; + SS_ref_db.bounds_ref[2][0] = 0.0; + SS_ref_db.bounds_ref[2][1] = 0.0; + } + + return SS_ref_db; +} + + +SS_ref G_SS_mb_EM_function( global_variable gv, + SS_ref SS_ref_db, + int EM_dataset, + bulk_info z_b, + char *name ){ + + double eps = gv.bnd_val; + double P = SS_ref_db.P; + double T = SS_ref_db.T; + + SS_ref_db.ss_flags[0] = 1; + + /* Associate the right solid-solution data */ + for (int FD = 0; FD < gv.n_Diff; FD++){ /* cycle twice in order to get gb_P_eps to calculate densities later on */ + + if (FD == 8 || FD == 9){ // dG/dP0 to get Volume at P = 1bar + SS_ref_db.P = 1.+ gv.gb_P_eps*gv.pdev[0][FD]; + SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; + } + else{ + SS_ref_db.P = P + gv.gb_P_eps*gv.pdev[0][FD]; + SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; + } + + if (strcmp( name, "liq") == 0 ){ + /* turn of liquid when T < 600°C) */ + if ( T < gv.min_melt_T){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_mb_liq_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "hb") == 0 ){ + SS_ref_db = G_SS_mb_hb_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "aug") == 0 ){ + SS_ref_db = G_SS_mb_aug_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "dio") == 0 ){ + SS_ref_db = G_SS_mb_dio_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "opx") == 0 ){ + SS_ref_db = G_SS_mb_opx_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "g") == 0 ){ + SS_ref_db = G_SS_mb_g_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "ol") == 0 ){ + SS_ref_db = G_SS_mb_ol_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "fsp") == 0 ){ + SS_ref_db = G_SS_mb_fsp_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "abc") == 0 ){ + SS_ref_db = G_SS_mb_abc_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "k4tr") == 0 ){ + SS_ref_db = G_SS_mb_k4tr_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "sp") == 0 ){ + if (z_b.bulk_rock[gv.O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_mb_sp_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "spn") == 0 ){ + if (z_b.bulk_rock[gv.O_id] != 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_mb_spn_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "ilm") == 0 ){ + if (z_b.bulk_rock[gv.TiO2_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_mb_ilm_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "ilmm") == 0 ){ + if (z_b.bulk_rock[gv.TiO2_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_mb_ilmm_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "ep") == 0 ){ + SS_ref_db = G_SS_mb_ep_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "bi") == 0 ){ + SS_ref_db = G_SS_mb_bi_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "mu") == 0 ){ + SS_ref_db = G_SS_mb_mu_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "chl") == 0 ){ + SS_ref_db = G_SS_mb_chl_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else{ + printf("\nsolid solution '%s' is not in the database\n",name); } + + for (int j = 0; j < SS_ref_db.n_em; j++){ + SS_ref_db.mu_array[FD][j] = SS_ref_db.gbase[j]; + } + } + + for (int j = 0; j < SS_ref_db.n_xeos; j++){ + SS_ref_db.bounds[j][0] = SS_ref_db.bounds_ref[j][0]; + SS_ref_db.bounds[j][1] = SS_ref_db.bounds_ref[j][1]; + } + + /* Calculate the number of atoms in the bulk-rock composition */ + double fbc = 0.0; + for (int i = 0; i < gv.len_ox; i++){ + fbc += z_b.bulk_rock[i]*z_b.apo[i]; + } + + /* get the numer of atoms per endmember, needed to update normalization factor for liquid */ + for (int i = 0; i < SS_ref_db.n_em; i++){ + SS_ref_db.ape[i] = 0.0; + for (int j = 0; j < gv.len_ox; j++){ + SS_ref_db.ape[i] += SS_ref_db.Comp[i][j]*z_b.apo[j]; + } + } + + SS_ref_db.fbc = z_b.fbc; + + if (gv.verbose == 1){ + printf(" %4s:",name); + + /* display Gibbs free energy of reference? */ + for (int j = 0; j < SS_ref_db.n_em; j++){ + printf(" %+12.5f",SS_ref_db.gbase[j]); + } + printf("\n"); + + /* display molar composition */ + printf("\n S A C M F K N T O H\n"); + for (int i = 0; i < SS_ref_db.n_em; i++){ + for (int j = 0; j < gv.len_ox; j++){ + printf(" %.1f",SS_ref_db.Comp[i][j]); + } + printf("\n"); + } + printf("\n"); + + } + + return SS_ref_db; +}; + +/** + checks if it can satisfy the mass constraint +*/ +SS_ref G_SS_ig_EM_function( global_variable gv, + SS_ref SS_ref_db, + int EM_dataset, + bulk_info z_b, + char *name ){ + + double eps = gv.bnd_val; + double P = SS_ref_db.P; + double T = SS_ref_db.T; + + SS_ref_db.ss_flags[0] = 1; + + /* Associate the right solid-solution data */ + for (int FD = 0; FD < gv.n_Diff; FD++){ /* cycle twice in order to get gb_P_eps to calculate densities later on */ + if (FD == 8 || FD == 9){ // dG/dP0 to get Volume at P = 1bar SS_ref_db.P = 1.+ gv.gb_P_eps*gv.pdev[0][FD]; SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; @@ -8460,6 +8919,12 @@ SS_ref G_SS_um_EM_function( global_variable gv, SS_ref_db = G_SS_um_ta_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } else if (strcmp( name, "po") == 0){ // if no S, deactivate + if (z_b.bulk_rock[gv.S_id] != 0. && z_b.bulk_rock[gv.O_id] != 0.){ + SS_ref_db.ss_flags[0] = 1; + } + else{ + SS_ref_db.ss_flags[0] = 0; + } SS_ref_db = G_SS_um_po_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } else if (strcmp( name, "chl") == 0){ // if no H2O, deactivate @@ -8532,3 +8997,156 @@ SS_ref G_SS_um_EM_function( global_variable gv, return SS_ref_db; }; + + +/** + checks if it can satisfy the mass constraint +*/ +SS_ref G_SS_um_ext_EM_function( global_variable gv, + SS_ref SS_ref_db, + int EM_dataset, + bulk_info z_b, + char *name ){ + + double eps = gv.bnd_val; + double P = SS_ref_db.P; + double T = SS_ref_db.T; + + SS_ref_db.ss_flags[0] = 1; + + /* Associate the right solid-solution data */ + for (int FD = 0; FD < gv.n_Diff; FD++){ /* cycle twice in order to get gb_P_eps to calculate densities later on */ + //printf("%d %d %s...........\n",FD,EM_dataset,name); + if (FD == 8 || FD == 9){ // dG/dP0 to get Volume at P = 1bar + SS_ref_db.P = 1.+ gv.gb_P_eps*gv.pdev[0][FD]; + SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; + } + else{ + SS_ref_db.P = P + gv.gb_P_eps*gv.pdev[0][FD]; + SS_ref_db.T = T + gv.gb_T_eps*gv.pdev[1][FD]; + } + + if (strcmp( name, "fl") == 0 ){ + // if no H2O, deactivate + if (z_b.bulk_rock[gv.H2O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_um_fluid_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps);} + else if (strcmp( name, "br") == 0){ + // if no H2O, deactivate + if (z_b.bulk_rock[gv.H2O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_um_br_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "ol") == 0){ + SS_ref_db = G_SS_um_ol_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "ch") == 0){ + // if no h2O, deactivate + if (z_b.bulk_rock[gv.H2O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_um_ch_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "atg") == 0){ + // if no H2O, deactivate + if (z_b.bulk_rock[gv.H2O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_um_atg_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "g") == 0){ + SS_ref_db = G_SS_um_g_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "ta") == 0){ + // if no H2O, deactivate + if (z_b.bulk_rock[gv.H2O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_um_ta_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "po") == 0){ + // if no S, deactivate + if (z_b.bulk_rock[gv.S_id] != 0. && z_b.bulk_rock[gv.O_id] != 0.){ + SS_ref_db.ss_flags[0] = 1; + } + else{ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_um_po_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "chl") == 0){ + // if no H2O, deactivate + if (z_b.bulk_rock[gv.H2O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_um_chl_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "anth") == 0){ + // if no H2O, deactivate + if (z_b.bulk_rock[gv.H2O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_um_anth_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps);} + else if (strcmp( name, "opx") == 0){ + SS_ref_db = G_SS_um_opx_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "spi") == 0){ + SS_ref_db = G_SS_um_spi_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "pl4tr") == 0){ + SS_ref_db = G_SS_ume_pl4tr_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps);} + else if (strcmp( name, "hb") == 0){ + // if no H2O, deactivate + if (z_b.bulk_rock[gv.H2O_id] == 0.){ + SS_ref_db.ss_flags[0] = 0; + } + SS_ref_db = G_SS_ume_hb_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else if (strcmp( name, "aug") == 0){ + SS_ref_db = G_SS_ume_aug_function(SS_ref_db, gv.research_group, EM_dataset, gv.len_ox, z_b, eps); } + else{ + printf("\nsolid solution '%s' is not in the database\n",name); } + + for (int j = 0; j < SS_ref_db.n_em; j++){ + SS_ref_db.mu_array[FD][j] = SS_ref_db.gbase[j]; + // printf(" %+10.10f",SS_ref_db.gbase[j]); + } + // printf("\n"); + } + + for (int j = 0; j < SS_ref_db.n_xeos; j++){ + SS_ref_db.bounds[j][0] = SS_ref_db.bounds_ref[j][0]; + SS_ref_db.bounds[j][1] = SS_ref_db.bounds_ref[j][1]; + } + + /* Calculate the number of atoms in the bulk-rock composition */ + double fbc = 0.0; + for (int i = 0; i < gv.len_ox; i++){ + fbc += z_b.bulk_rock[i]*z_b.apo[i]; + } + + /* get the numer of atoms per endmember, needed to update normalization factor for liquid */ + for (int i = 0; i < SS_ref_db.n_em; i++){ + SS_ref_db.ape[i] = 0.0; + for (int j = 0; j < gv.len_ox; j++){ + SS_ref_db.ape[i] += SS_ref_db.Comp[i][j]*z_b.apo[j]; + } + } + + SS_ref_db.fbc = z_b.fbc; + + if (gv.verbose == 1){ + printf(" %4s:",name); + + /* display Gibbs free energy of reference? */ + for (int j = 0; j < SS_ref_db.n_em; j++){ + printf(" %+12.5f",SS_ref_db.gbase[j]); + } + printf("\n"); + + /* display molar composition */ + printf("\n S A M F O H S C N\n"); + + for (int i = 0; i < SS_ref_db.n_em; i++){ + for (int j = 0; j < gv.len_ox; j++){ + printf(" %.1f",SS_ref_db.Comp[i][j]); + } + printf("\n"); + } + printf("\n"); + + } + + return SS_ref_db; +}; diff --git a/src/TC_database/gss_function.h b/src/TC_database/gss_function.h index 00bc50c..a9bf684 100644 --- a/src/TC_database/gss_function.h +++ b/src/TC_database/gss_function.h @@ -36,7 +36,11 @@ SS_ref G_SS_um_EM_function( global_variable gv, int EM_dataset, bulk_info z_b, char *name ); - +SS_ref G_SS_um_ext_EM_function( global_variable gv, + SS_ref SS_ref_db, + int EM_dataset, + bulk_info z_b, + char *name ); typedef struct em_datas{ double C[14]; double ElShearMod; diff --git a/src/TC_database/gss_init_function.c b/src/TC_database/gss_init_function.c index 7fe3c60..d860b8b 100644 --- a/src/TC_database/gss_init_function.c +++ b/src/TC_database/gss_init_function.c @@ -136,6 +136,8 @@ stb_system SP_INIT_function(stb_system sp, global_variable gv){ sp.SS[n].Comp = malloc(gv.len_ox * sizeof(double) ); sp.PP[n].Comp_wt = malloc(gv.len_ox * sizeof(double) ); sp.SS[n].Comp_wt = malloc(gv.len_ox * sizeof(double) ); + sp.PP[n].Comp_apfu = malloc(gv.len_ox * sizeof(double) ); + sp.SS[n].Comp_apfu = malloc(gv.len_ox * sizeof(double) ); sp.SS[n].compVariables = malloc(gv.len_ox*3 * sizeof(double) ); sp.SS[n].siteFractions = malloc(gv.len_ox*3 * sizeof(double) ); sp.SS[n].emFrac = malloc((gv.len_ox*3) * sizeof(double) ); @@ -146,6 +148,7 @@ stb_system SP_INIT_function(stb_system sp, global_variable gv){ sp.SS[n].emNames = malloc((gv.len_ox*3) * sizeof(char*) ); sp.SS[n].emComp = malloc((gv.len_ox*3) * sizeof(double*) ); sp.SS[n].emComp_wt = malloc((gv.len_ox*3) * sizeof(double*) ); + sp.SS[n].emComp_apfu = malloc((gv.len_ox*3) * sizeof(double*) ); for (int i = 0; i < gv.len_ox*3; i++){ sp.SS[n].compVariablesNames[i] = malloc(20 * sizeof(char) ); @@ -153,6 +156,7 @@ stb_system SP_INIT_function(stb_system sp, global_variable gv){ sp.SS[n].emNames[i] = malloc(20 * sizeof(char) ); sp.SS[n].emComp[i] = malloc(gv.len_ox * sizeof(double) ); sp.SS[n].emComp_wt[i] = malloc(gv.len_ox * sizeof(double) ); + sp.SS[n].emComp_apfu[i] = malloc(gv.len_ox * sizeof(double) ); } } @@ -1179,6 +1183,53 @@ SS_ref G_SS_um_po_init_function(SS_ref SS_ref_db, global_variable gv){ } +/** + allocate memory for pl4tr +*/ +SS_ref G_SS_ume_pl4tr_init_function(SS_ref SS_ref_db, global_variable gv){ + + SS_ref_db.is_liq = 0; + SS_ref_db.symmetry = 1; + SS_ref_db.n_sf = 4; + SS_ref_db.n_em = 2; + SS_ref_db.n_w = 1; + SS_ref_db.n_xeos = 1; + + return SS_ref_db; +} + +/** + allocate memory for hb +*/ +SS_ref G_SS_ume_hb_init_function(SS_ref SS_ref_db, global_variable gv){ + + SS_ref_db.is_liq = 0; + SS_ref_db.symmetry = 0; + SS_ref_db.n_sf = 14; + SS_ref_db.n_em = 9; + SS_ref_db.n_v = 9; + SS_ref_db.n_w = 36; + SS_ref_db.n_xeos = 8; + + return SS_ref_db; +} + +/** + allocate memory for aug +*/ +SS_ref G_SS_ume_aug_init_function(SS_ref SS_ref_db, global_variable gv){ + + SS_ref_db.is_liq = 0; + SS_ref_db.symmetry = 0; + SS_ref_db.n_sf = 12; + SS_ref_db.n_em = 8; + SS_ref_db.n_v = 8; + SS_ref_db.n_w = 28; + SS_ref_db.n_xeos = 7; + + return SS_ref_db; +} + void TC_SS_init_mp( SS_init_type *SS_init, global_variable gv ){ @@ -1350,6 +1401,47 @@ void TC_SS_init_um( SS_init_type *SS_init, } +void TC_SS_init_um_ext( SS_init_type *SS_init, + global_variable gv ){ + + for (int iss = 0; iss < gv.len_ss; iss++){ + + if (strcmp( gv.SS_list[iss], "fl") == 0 ){ + SS_init[iss] = G_SS_um_fluid_init_function; } + else if (strcmp( gv.SS_list[iss], "ol") == 0){ + SS_init[iss] = G_SS_um_ol_init_function; } + else if (strcmp( gv.SS_list[iss], "br") == 0){ + SS_init[iss] = G_SS_um_br_init_function; } + else if (strcmp( gv.SS_list[iss], "ch") == 0){ + SS_init[iss] = G_SS_um_ch_init_function; } + else if (strcmp( gv.SS_list[iss], "atg") == 0){ + SS_init[iss] = G_SS_um_atg_init_function; } + else if (strcmp( gv.SS_list[iss], "g") == 0){ + SS_init[iss] = G_SS_um_g_init_function; } + else if (strcmp( gv.SS_list[iss], "ta") == 0){ + SS_init[iss] = G_SS_um_ta_init_function; } + else if (strcmp( gv.SS_list[iss], "chl") == 0){ + SS_init[iss] = G_SS_um_chl_init_function; } + else if (strcmp( gv.SS_list[iss], "anth") == 0){ + SS_init[iss] = G_SS_um_anth_init_function; } + else if (strcmp( gv.SS_list[iss], "spi") == 0){ + SS_init[iss] = G_SS_um_spi_init_function; } + else if (strcmp( gv.SS_list[iss], "opx") == 0){ + SS_init[iss] = G_SS_um_opx_init_function; } + else if (strcmp( gv.SS_list[iss], "po") == 0){ + SS_init[iss] = G_SS_um_po_init_function; } + else if (strcmp( gv.SS_list[iss], "pl4tr") == 0){ + SS_init[iss] = G_SS_ume_pl4tr_init_function; } + else if (strcmp( gv.SS_list[iss], "hb") == 0){ + SS_init[iss] = G_SS_ume_hb_init_function; } + else if (strcmp( gv.SS_list[iss], "aug") == 0){ + SS_init[iss] = G_SS_ume_aug_init_function; } + else{ + printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", gv.SS_list[iss]); + } + }; +} + void TC_SS_init( SS_init_type *SS_init, global_variable gv ){ @@ -1369,7 +1461,10 @@ void TC_SS_init( SS_init_type *SS_init, TC_SS_init_um( SS_init, gv ); } - + else if (gv.EM_database == 5){ // ultramafic database // + TC_SS_init_um_ext( SS_init, + gv ); + } } diff --git a/src/TC_database/gss_init_function.h b/src/TC_database/gss_init_function.h index 21297cc..48b4742 100644 --- a/src/TC_database/gss_init_function.h +++ b/src/TC_database/gss_init_function.h @@ -24,6 +24,8 @@ void TC_SS_init_ig( SS_init_type *SS_init, global_variable gv ); void TC_SS_init_um( SS_init_type *SS_init, global_variable gv ); +void TC_SS_init_um_ext( SS_init_type *SS_init, + global_variable gv ); void TC_SS_init( SS_init_type *SS_init, global_variable gv ); diff --git a/src/TC_database/objective_functions.c b/src/TC_database/objective_functions.c index 7615e9a..224d080 100644 --- a/src/TC_database/objective_functions.c +++ b/src/TC_database/objective_functions.c @@ -67,7 +67,7 @@ void p2x_mb_hb(void *SS_ref_db, double eps){ d->iguess[3] = d->p[2] + d->p[9]; d->iguess[4] = d->p[9]/(d->p[2] + d->p[9]); d->iguess[5] = d->iguess[3] + d->p[0] + d->p[1] + d->iguess[7]; - d->iguess[1] = -0.5*d->iguess[3] + d->iguess[5] - 1.0*d->iguess[6] - 1.0*d->p[0] - 1.0*d->iguess[7] + d->iguess[2]; + d->iguess[1] = -0.5*d->iguess[3] + d->iguess[5] -d->iguess[6] -d->p[0] -d->iguess[7] + d->iguess[2]; d->iguess[0] = (5.0*d->iguess[5] + 5.0*d->p[4] - 2.0*d->p[5] + d->p[6] + 5.0*d->iguess[2] - 5.0)/(2.0*d->iguess[5] + 2.0*d->iguess[6] + 2.0*d->iguess[7] + 2.0*d->iguess[1] + 2.0*d->iguess[2] - 7.0); d->iguess[8] = -0.4*d->iguess[5]*d->iguess[0] + 2.0*d->iguess[5] - 0.4*d->iguess[6]*d->iguess[0] + 2.0*d->p[4] - 0.4*d->p[5] + 1.2*d->p[6] - 0.4*d->iguess[7]*d->iguess[0] - 0.4*d->iguess[0]*d->iguess[1] - 0.4*d->iguess[0]*d->iguess[2] + 2.4*d->iguess[0] + 2.0*d->iguess[2] - 2.0; d->iguess[9] = (-2.0*d->iguess[5]*d->iguess[0] + 5.0*d->iguess[5] + 5.0*d->p[4] + 3.0*d->p[6] - 2.0*d->iguess[0]*d->iguess[2] + 5.0*d->iguess[0] + 5.0*d->iguess[2] - 5.0)/(2.0*d->iguess[6] + 2.0*d->iguess[7] + 2.0*d->iguess[1] - 2.0); @@ -94,7 +94,7 @@ void p2x_mb_aug(void *SS_ref_db, double eps){ d->iguess[4] = d->iguess[2] + d->p[3]; d->iguess[3] = d->p[0] + d->iguess[1]; d->iguess[0] = (2.0*d->iguess[4] + 2.0*d->p[1] + d->p[7] + 2.0*d->iguess[3] - 2.0)/(2.0*d->iguess[4] + d->iguess[1] + d->iguess[3] - 2.0); - d->iguess[5] = (4.0*d->iguess[4]*d->p[1] + 4.0*d->iguess[4]*d->p[2] + 2.0*d->iguess[4]*d->p[7] + 4.0*d->iguess[4]*d->iguess[1] + 4.0*d->iguess[4]*d->iguess[3] - 8.0*d->iguess[4] + 4.0*d->iguess[4]*d->iguess[4] + 4.0*d->p[1]*d->iguess[1] - 4.0*d->p[1] + 2.0*d->p[2]*d->iguess[1] + 2.0*d->p[2]*d->iguess[3] - 4.0*d->p[2] + 2.0*d->p[7]*d->iguess[1] - 2.0*d->p[7] + 4.0*d->iguess[1]*d->iguess[3] - 4.0*d->iguess[1] - 4.0*d->iguess[3] + 4.0)/(d->iguess[4]*d->iguess[1] + 3.0*d->iguess[4]*d->iguess[3] - 4.0*d->iguess[4] + 2.0*d->iguess[4]*d->iguess[4] + d->iguess[1]*d->iguess[3] - 1.0*d->iguess[1] - 3.0*d->iguess[3] + d->iguess[3]*d->iguess[3] + 2.0); + d->iguess[5] = (4.0*d->iguess[4]*d->p[1] + 4.0*d->iguess[4]*d->p[2] + 2.0*d->iguess[4]*d->p[7] + 4.0*d->iguess[4]*d->iguess[1] + 4.0*d->iguess[4]*d->iguess[3] - 8.0*d->iguess[4] + 4.0*d->iguess[4]*d->iguess[4] + 4.0*d->p[1]*d->iguess[1] - 4.0*d->p[1] + 2.0*d->p[2]*d->iguess[1] + 2.0*d->p[2]*d->iguess[3] - 4.0*d->p[2] + 2.0*d->p[7]*d->iguess[1] - 2.0*d->p[7] + 4.0*d->iguess[1]*d->iguess[3] - 4.0*d->iguess[1] - 4.0*d->iguess[3] + 4.0)/(d->iguess[4]*d->iguess[1] + 3.0*d->iguess[4]*d->iguess[3] - 4.0*d->iguess[4] + 2.0*d->iguess[4]*d->iguess[4] + d->iguess[1]*d->iguess[3] -d->iguess[1] - 3.0*d->iguess[3] + d->iguess[3]*d->iguess[3] + 2.0); for (int i = 0; i < d->n_xeos; i++){ if (d->iguess[i] < d->bounds[i][0]){ @@ -115,9 +115,9 @@ void p2x_mb_dio(void *SS_ref_db, double eps){ d->iguess[4] = 0.5*d->p[6]; d->iguess[3] = 0.5*d->p[4]; d->iguess[1] = d->iguess[3] + d->p[0] + d->p[3] + 2.0*d->iguess[4]; - d->iguess[5] = (d->iguess[3]*d->p[2] + 0.5*d->iguess[3]*d->p[5] + 0.5*d->iguess[1]*d->p[5] - 0.5*d->p[5])/(d->iguess[3]*d->iguess[1] - 1.0*d->iguess[3] - 2.0*d->iguess[1] + d->iguess[1]*d->iguess[1] + 1.0); - d->iguess[0] = (-1.0*d->iguess[3]*d->iguess[5] - 1.0*d->iguess[1]*d->iguess[5] + 0.5*d->p[5] + d->iguess[5])/d->iguess[3]; - d->iguess[2] = (-1.0*d->iguess[3] + d->iguess[1] - 1.0*d->p[0] - 1.0*d->iguess[4])/d->iguess[1]; + d->iguess[5] = (d->iguess[3]*d->p[2] + 0.5*d->iguess[3]*d->p[5] + 0.5*d->iguess[1]*d->p[5] - 0.5*d->p[5])/(d->iguess[3]*d->iguess[1] -d->iguess[3] - 2.0*d->iguess[1] + d->iguess[1]*d->iguess[1] + 1.0); + d->iguess[0] = (-d->iguess[3]*d->iguess[5] -d->iguess[1]*d->iguess[5] + 0.5*d->p[5] + d->iguess[5])/d->iguess[3]; + d->iguess[2] = (-d->iguess[3] + d->iguess[1] -d->p[0] -d->iguess[4])/d->iguess[1]; for (int i = 0; i < d->n_xeos; i++){ if (d->iguess[i] < d->bounds[i][0]){ @@ -138,8 +138,8 @@ void p2x_mb_opx(void *SS_ref_db, double eps){ d->iguess[1] = d->p[3]; d->iguess[2] = d->p[4]; d->iguess[3] = d->p[5]; - d->iguess[0] = (d->iguess[3] + d->iguess[2] + d->p[0] - 1.0*d->p[1] + d->iguess[1] - 1.0)/(d->iguess[3] + d->iguess[2] + d->iguess[1] - 2.0); - d->iguess[4] = (-1.0*d->iguess[3]*d->iguess[0] + d->iguess[2]*d->iguess[0] - 1.0*d->p[2] + d->iguess[0]*d->iguess[1])/(d->iguess[3] - 1.0); + d->iguess[0] = (d->iguess[3] + d->iguess[2] + d->p[0] -d->p[1] + d->iguess[1] - 1.0)/(d->iguess[3] + d->iguess[2] + d->iguess[1] - 2.0); + d->iguess[4] = (-d->iguess[3]*d->iguess[0] + d->iguess[2]*d->iguess[0] -d->p[2] + d->iguess[0]*d->iguess[1])/(d->iguess[3] - 1.0); for (int i = 0; i < d->n_xeos; i++){ if (d->iguess[i] < d->bounds[i][0]){ @@ -159,7 +159,7 @@ void p2x_mb_g(void *SS_ref_db, double eps){ d->iguess[2] = d->p[3]; d->iguess[1] = d->p[2]; - d->iguess[0] = d->p[1]/(1.0 - 1.0*d->iguess[1]); + d->iguess[0] = d->p[1]/(1.0 -d->iguess[1]); for (int i = 0; i < d->n_xeos; i++){ if (d->iguess[i] < d->bounds[i][0]){ @@ -250,7 +250,7 @@ void p2x_mb_k4tr(void *SS_ref_db, double eps){ void p2x_mb_spn(void *SS_ref_db, double eps){ SS_ref *d = (SS_ref *) SS_ref_db; - d->iguess[1] = 1.0 - 1.0*d->p[2]; + d->iguess[1] = 1.0 -d->p[2]; d->iguess[0] = (d->p[0] + 2.0*d->p[2])/(d->p[2] + 1.0); for (int i = 0; i < d->n_xeos; i++){ @@ -269,8 +269,8 @@ void p2x_mb_sp(void *SS_ref_db, double eps){ SS_ref *d = (SS_ref *) SS_ref_db; d->iguess[2] = d->p[3]; - d->iguess[1] = -1.0*d->p[2] - 1.0*d->iguess[2] + 1.0; - d->iguess[0] = (-1.0*d->p[1] + d->iguess[2] + 1.0)/(d->iguess[2] + 1.0); + d->iguess[1] = -d->p[2] -d->iguess[2] + 1.0; + d->iguess[0] = (-d->p[1] + d->iguess[2] + 1.0)/(d->iguess[2] + 1.0); for (int i = 0; i < d->n_xeos; i++){ if (d->iguess[i] < d->bounds[i][0]){ @@ -308,7 +308,7 @@ void p2x_mb_ilmm(void *SS_ref_db, double eps){ SS_ref *d = (SS_ref *) SS_ref_db; d->iguess[2] = d->p[0]; - d->iguess[0] = 1.0 - 1.0*d->p[2]; + d->iguess[0] = 1.0 -d->p[2]; d->iguess[1] = d->p[3]; for (int i = 0; i < d->n_xeos; i++){ @@ -349,7 +349,7 @@ void p2x_mb_bi(void *SS_ref_db, double eps){ d->iguess[2] = d->p[5]; d->iguess[3] = d->p[4]; d->iguess[1] = d->p[3]; - d->iguess[0] = (-3.0*d->p[1] - 1.0*d->p[2])/(d->iguess[2] + d->iguess[3] + d->iguess[1] - 3.0); + d->iguess[0] = (-3.0*d->p[1] -d->p[2])/(d->iguess[2] + d->iguess[3] + d->iguess[1] - 3.0); d->iguess[4] = 1.5*d->iguess[2]*d->iguess[0] - 1.5*d->iguess[2] + 1.5*d->p[0] + 1.5*d->iguess[3]*d->iguess[0] - 1.5*d->iguess[3] + 1.5*d->iguess[0]*d->iguess[1] - 1.5*d->iguess[0] - 1.5*d->iguess[1] + 1.5; for (int i = 0; i < d->n_xeos; i++){ @@ -393,9 +393,9 @@ void p2x_mb_chl(void *SS_ref_db, double eps){ d->iguess[2] = d->p[6]; d->iguess[3] = 0.5*d->p[0] + 0.5*d->p[3]; d->iguess[1] = d->p[2] + d->iguess[3]; - d->iguess[5] = (5.0*d->iguess[2]*d->p[0] + d->iguess[2]*d->p[1] - 3.0*d->iguess[2]*d->p[4] - 8.0*d->iguess[2]*d->iguess[3] + 2.0*d->iguess[2]*d->iguess[1] - 2.0*d->iguess[2] + d->iguess[2]*d->iguess[2] + 5.0*d->p[0]*d->iguess[3] + 5.0*d->p[0]*d->iguess[1] - 5.0*d->p[0] + d->p[1]*d->iguess[3] + d->p[1]*d->iguess[1] - 1.0*d->p[1] - 4.0*d->p[4]*d->iguess[3] - 2.0*d->p[4]*d->iguess[1] - 2.0*d->p[4] - 8.0*d->iguess[3]*d->iguess[1] + 8.0*d->iguess[3] - 9.0*d->iguess[3]*d->iguess[3] - 2.0*d->iguess[1] + d->iguess[1]*d->iguess[1] + 1.0)/(d->iguess[2]*d->iguess[3] + 3.0*d->iguess[2]*d->iguess[1] - 7.0*d->iguess[2] + d->iguess[2]*d->iguess[2] + 2.0*d->iguess[3]*d->iguess[1] - 6.0*d->iguess[3] - 8.0*d->iguess[1] + 2.0*d->iguess[1]*d->iguess[1] + 6.0); - d->iguess[0] = (d->iguess[2]*d->iguess[5] - 1.0*d->p[4] + d->iguess[5]*d->iguess[3] + d->iguess[5]*d->iguess[1] - 1.0*d->iguess[5])/(d->iguess[2] + d->iguess[3] + d->iguess[1] - 1.0); - d->iguess[4] = (d->iguess[2]*d->iguess[5] - 0.8*d->iguess[2]*d->iguess[0] - 0.8*d->p[5] + d->iguess[5]*d->iguess[3] + d->iguess[5]*d->iguess[1] - 1.0*d->iguess[5] - 1.6*d->iguess[0]*d->iguess[1] + 0.8*d->iguess[0])/(d->iguess[3] - 1.0*d->iguess[1] + 1.0); + d->iguess[5] = (5.0*d->iguess[2]*d->p[0] + d->iguess[2]*d->p[1] - 3.0*d->iguess[2]*d->p[4] - 8.0*d->iguess[2]*d->iguess[3] + 2.0*d->iguess[2]*d->iguess[1] - 2.0*d->iguess[2] + d->iguess[2]*d->iguess[2] + 5.0*d->p[0]*d->iguess[3] + 5.0*d->p[0]*d->iguess[1] - 5.0*d->p[0] + d->p[1]*d->iguess[3] + d->p[1]*d->iguess[1] -d->p[1] - 4.0*d->p[4]*d->iguess[3] - 2.0*d->p[4]*d->iguess[1] - 2.0*d->p[4] - 8.0*d->iguess[3]*d->iguess[1] + 8.0*d->iguess[3] - 9.0*d->iguess[3]*d->iguess[3] - 2.0*d->iguess[1] + d->iguess[1]*d->iguess[1] + 1.0)/(d->iguess[2]*d->iguess[3] + 3.0*d->iguess[2]*d->iguess[1] - 7.0*d->iguess[2] + d->iguess[2]*d->iguess[2] + 2.0*d->iguess[3]*d->iguess[1] - 6.0*d->iguess[3] - 8.0*d->iguess[1] + 2.0*d->iguess[1]*d->iguess[1] + 6.0); + d->iguess[0] = (d->iguess[2]*d->iguess[5] -d->p[4] + d->iguess[5]*d->iguess[3] + d->iguess[5]*d->iguess[1] -d->iguess[5])/(d->iguess[2] + d->iguess[3] + d->iguess[1] - 1.0); + d->iguess[4] = (d->iguess[2]*d->iguess[5] - 0.8*d->iguess[2]*d->iguess[0] - 0.8*d->p[5] + d->iguess[5]*d->iguess[3] + d->iguess[5]*d->iguess[1] -d->iguess[5] - 1.6*d->iguess[0]*d->iguess[1] + 0.8*d->iguess[0])/(d->iguess[3] -d->iguess[1] + 1.0); for (int i = 0; i < d->n_xeos; i++){ if (d->iguess[i] < d->bounds[i][0]){ @@ -569,7 +569,7 @@ void dpdx_mb_spn(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; double **dp_dx = d->dp_dx; - dp_dx[0][0] = 2.0 - 1.0*x[1]; dp_dx[0][1] = 2.0 - 1.0*x[0]; + dp_dx[0][0] = 2.0 -x[1]; dp_dx[0][1] = 2.0 -x[0]; dp_dx[1][0] = x[1] - 2.0; dp_dx[1][1] = x[0] - 1.0; dp_dx[2][0] = 0.0; dp_dx[2][1] = -1.0; } @@ -689,7 +689,7 @@ void px_mb_liq(void *SS_ref_db, const double *x){ p[4] = x[4]*(x[7] + 1.0) -x[7]; p[5] = x[5]*x[6]*(x[7] + 1.0); p[6] = x[5]*(1.0 -x[6])*(x[7] + 1.0); - p[7] = x[7] + (x[7] + 1.0)*(-1.0*x[0] -x[1] -x[3] -x[4] -x[5]) + 1.0; + p[7] = x[7] + (x[7] + 1.0)*(-x[0] -x[1] -x[3] -x[4] -x[5]) + 1.0; p[8] = x[7]; } @@ -827,9 +827,9 @@ void px_mb_k4tr(void *SS_ref_db, const double *x){ void px_mb_spn(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; double *p = d->p; - p[0] = -1.0*x[0]*x[1] + 2.0*x[0] + 2.0*x[1] - 2.0; - p[1] = (1.0 - 1.0*x[0])*(2.0 - 1.0*x[1]); - p[2] = 1.0 - 1.0*x[1]; + p[0] = -x[0]*x[1] + 2.0*x[0] + 2.0*x[1] - 2.0; + p[1] = (1.0 -x[0])*(2.0 -x[1]); + p[2] = 1.0 -x[1]; } /** Endmember fraction of sp @@ -962,7 +962,7 @@ double obj_mb_liq(unsigned n, const double *x, double *grad, void *SS_ref_db){ sf[3] = x[1]*(1.0 -x[2])*(x[7] + 1.0); sf[4] = x[3]*(x[7] + 1.0) - x[7]; sf[5] = x[4]*(x[7] + 1.0) - x[7]; - sf[6] = x[7] +(x[7] + 1.0)*(-1.0*x[0] -x[1] -x[3] -x[4] -x[5]) + 1.0; + sf[6] = x[7] +(x[7] + 1.0)*(-x[0] -x[1] -x[3] -x[4] -x[5]) + 1.0; sf[7] = x[7]; sf[8] = x[5]*(x[7] + 1.0); sf[9] = x[6]; @@ -1762,10 +1762,10 @@ double obj_mb_spn(unsigned n, const double *x, double *grad, void *SS_ref_db){ } } - sf[0] = 1.0*x[1]; + sf[0] =x[1]; sf[1] = 1.0 - x[1]; sf[2] = 1.0 - x[0]; - sf[3] = 1.0*x[0]; + sf[3] =x[0]; mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[3])) + mu_Gex[0]; @@ -2492,6 +2492,55 @@ void dpdx_um_po(void *SS_ref_db, const double *x){ dp_dx[1][0] = -8.0; } +/** + Update dpdx matrix of pl4tr +*/ +void dpdx_ume_pl4tr(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = -1.00; + dp_dx[1][0] = 1.00; +} + + +/** + Update dpdx matrix of hb +*/ +void dpdx_ume_hb(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = 0.0; dp_dx[0][1] = -1.00; dp_dx[0][2] = 1.00; dp_dx[0][3] = -0.500; dp_dx[0][4] = 1.00; dp_dx[0][5] = -1.00; dp_dx[0][6] = 0.0; dp_dx[0][7] = 0.0; + dp_dx[1][0] = 0.0; dp_dx[1][1] = 1.00; dp_dx[1][2] = -1.00; dp_dx[1][3] = -0.500; dp_dx[1][4] = 0.0; dp_dx[1][5] = 1.00; dp_dx[1][6] = 0.0; dp_dx[1][7] = 0.0; + dp_dx[2][0] = 0.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 0.0; dp_dx[2][3] = 1.00; dp_dx[2][4] = 0.0; dp_dx[2][5] = 0.0; dp_dx[2][6] = 0.0; dp_dx[2][7] = 0.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = 1.00; dp_dx[3][3] = 0.0; dp_dx[3][4] = 0.0; dp_dx[3][5] = -1.00; dp_dx[3][6] = 0.0; dp_dx[3][7] = 0.0; + dp_dx[4][0] = x[2] + x[4] - 1.0; dp_dx[4][1] = x[7]; dp_dx[4][2] = x[0] - 1.0; dp_dx[4][3] = 0.0; dp_dx[4][4] = x[0] - 1.0; dp_dx[4][5] = x[7]; dp_dx[4][6] = -1.50; dp_dx[4][7] = x[1] + x[5] - 1.0; + dp_dx[5][0] = -x[1] + x[2] + x[4] -x[5] + 1.0; dp_dx[5][1] = -x[0] + 2.0*x[7]; dp_dx[5][2] = x[0]; dp_dx[5][3] = 0.0; dp_dx[5][4] = x[0]; dp_dx[5][5] = -x[0] + 2.0*x[7]; dp_dx[5][6] = -2.50; dp_dx[5][7] = 2.0*x[1] + 2.0*x[5] - 2.0; + dp_dx[6][0] = -x[2] -x[4]; dp_dx[6][1] = -x[7]; dp_dx[6][2] = -x[0]; dp_dx[6][3] = 0.0; dp_dx[6][4] = -x[0]; dp_dx[6][5] = -x[7]; dp_dx[6][6] = 2.50; dp_dx[6][7] = -x[1] -x[5] + 1.0; + dp_dx[7][0] = x[1] -x[2] -x[4] + x[5]; dp_dx[7][1] = x[0] - 2.0*x[7]; dp_dx[7][2] = -x[0]; dp_dx[7][3] = 0.0; dp_dx[7][4] = -x[0]; dp_dx[7][5] = x[0] - 2.0*x[7]; dp_dx[7][6] = 1.50; dp_dx[7][7] = -2.0*x[1] - 2.0*x[5] + 2.0; + dp_dx[8][0] = 0.0; dp_dx[8][1] = 0.0; dp_dx[8][2] = 0.0; dp_dx[8][3] = 0.0; dp_dx[8][4] = 0.0; dp_dx[8][5] = 1.00; dp_dx[8][6] = 0.0; dp_dx[8][7] = 0.0; +} + + +/** + Update dpdx matrix of aug +*/ +void dpdx_ume_aug(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double **dp_dx = d->dp_dx; + + dp_dx[0][0] = 0.0; dp_dx[0][1] = -1.00; dp_dx[0][2] = 0.0; dp_dx[0][3] = 1.00; dp_dx[0][4] = 0.0; dp_dx[0][5] = 0.0; dp_dx[0][6] = 0.0; + dp_dx[1][0] = x[3] + x[4] - 1.0; dp_dx[1][1] = 0.0; dp_dx[1][2] = 0.0; dp_dx[1][3] = x[0] + 0.5*x[5] - 1.0; dp_dx[1][4] = x[0] + 0.5*x[5] - 1.0; dp_dx[1][5] = 0.5*x[3] + 0.5*x[4] - 0.5; dp_dx[1][6] = 0.0; + dp_dx[2][0] = -x[1] -x[4] + 1.0; dp_dx[2][1] = -x[0]; dp_dx[2][2] = 0.0; dp_dx[2][3] = 0.5*x[5]; dp_dx[2][4] = -x[0] + 0.5*x[5]; dp_dx[2][5] = 0.5*x[3] + 0.5*x[4] - 0.5; dp_dx[2][6] = 0.0; + dp_dx[3][0] = 0.0; dp_dx[3][1] = 0.0; dp_dx[3][2] = -1.00; dp_dx[3][3] = 0.0; dp_dx[3][4] = 1.00; dp_dx[3][5] = 0.0; dp_dx[3][6] = 0.0; + dp_dx[4][0] = 0.0; dp_dx[4][1] = 0.0; dp_dx[4][2] = 1.00; dp_dx[4][3] = 0.0; dp_dx[4][4] = 0.0; dp_dx[4][5] = 0.0; dp_dx[4][6] = 0.0; + dp_dx[5][0] = 0.0; dp_dx[5][1] = 0.0; dp_dx[5][2] = 0.0; dp_dx[5][3] = 0.0; dp_dx[5][4] = 0.0; dp_dx[5][5] = 0.0; dp_dx[5][6] = 1.00; + dp_dx[6][0] = 0.0; dp_dx[6][1] = 1.00; dp_dx[6][2] = 0.0; dp_dx[6][3] = 0.0; dp_dx[6][4] = 0.0; dp_dx[6][5] = 0.0; dp_dx[6][6] = -1.00; + dp_dx[7][0] = x[1] -x[3]; dp_dx[7][1] = x[0]; dp_dx[7][2] = 0.0; dp_dx[7][3] = -x[0] -x[5]; dp_dx[7][4] = -x[5]; dp_dx[7][5] = -x[3] -x[4] + 1.0; dp_dx[7][6] = 0.0; +} + + //-----------------------px for ev------------------- //--------------------------------------------------- /** @@ -2644,6 +2693,53 @@ void px_um_po(void *SS_ref_db, const double *x){ } + +/** + Endmember fraction of pl4tr +*/ +void px_ume_pl4tr(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double *p = d->p; + p[0] = 1.0 -x[0]; + p[1] = x[0]; +} + + +/** + Endmember fraction of hb +*/ +void px_ume_hb(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double *p = d->p; + p[0] = -x[1] + x[2] - 0.5*x[3] + x[4] -x[5]; + p[1] = x[1] -x[2] - 0.5*x[3] + x[5]; + p[2] = x[3]; + p[3] = x[2] -x[5]; + p[4] = x[0]*x[2] + x[0]*x[4] -x[0] + x[1]*x[7] -x[2] -x[4] + x[5]*x[7] - 1.5*x[6] -x[7] + 1.0; + p[5] = -x[0]*x[1] + x[0]*x[2] + x[0]*x[4] -x[0]*x[5] + x[0] + 2.0*x[1]*x[7] + 2.0*x[5]*x[7] - 2.5*x[6] - 2.0*x[7]; + p[6] = -x[0]*x[2] -x[0]*x[4] -x[1]*x[7] -x[5]*x[7] + 2.5*x[6] + x[7]; + p[7] = x[0]*x[1] -x[0]*x[2] -x[0]*x[4] + x[0]*x[5] - 2.0*x[1]*x[7] - 2.0*x[5]*x[7] + 1.5*x[6] + 2.0*x[7]; + p[8] = x[5]; +} + + +/** + Endmember fraction of aug +*/ +void px_ume_aug(void *SS_ref_db, const double *x){ + SS_ref *d = (SS_ref *) SS_ref_db; + double *p = d->p; + p[0] = -x[1] + x[3]; + p[1] = x[0]*x[3] + x[0]*x[4] -x[0] + 0.5*x[3]*x[5] -x[3] + 0.5*x[4]*x[5] -x[4] - 0.5*x[5] + 1.0; + p[2] = -x[0]*x[1] -x[0]*x[4] + x[0] + 0.5*x[3]*x[5] + 0.5*x[4]*x[5] - 0.5*x[5]; + p[3] = -x[2] + x[4]; + p[4] = x[2]; + p[5] = x[6]; + p[6] = x[1] -x[6]; + p[7] = x[0]*x[1] -x[0]*x[3] -x[3]*x[5] -x[4]*x[5] + x[5]; +} + + //-----------------------obj for ev------------------- //--------------------------------------------------- @@ -2663,6 +2759,7 @@ double obj_um_fluid(unsigned n, const double *x, double *grad, void *SS_ref_db){ double *mu_Gex = d->mu_Gex; double *sf = d->sf; double *mu = d->mu; + double *d_em = d->d_em; px_um_fluid(SS_ref_db,x); @@ -2670,7 +2767,7 @@ double obj_um_fluid(unsigned n, const double *x, double *grad, void *SS_ref_db){ sf[1] = 1.0 - x[0]; - mu[0] = gb[0] + R*T*creal(clog(sf[0])); + mu[0] = gb[0] + R*T*creal(clog(sf[0] + d_em[0])); mu[1] = gb[1] + R*T*creal(clog(sf[1])); d->sum_apep = 0.0; @@ -2902,6 +2999,7 @@ double obj_um_atg(unsigned n, const double *x, double *grad, void *SS_ref_db){ double *mu_Gex = d->mu_Gex; double *sf = d->sf; double *mu = d->mu; + double *d_em = d->d_em; px_um_atg(SS_ref_db,x); double tmp = 0.0; @@ -2933,7 +3031,7 @@ double obj_um_atg(unsigned n, const double *x, double *grad, void *SS_ref_db){ mu[1] = gb[1] + R*T*creal(clog(sf[1]*cpow(sf[5], 2.0)*cpow(sf[6], 2.0))) + mu_Gex[1]; mu[2] = gb[2] + R*T*creal(clog(sf[1]*cpow(sf[4], 2.0)*cpow(sf[6], 2.0))) + mu_Gex[2]; mu[3] = gb[3] + R*T*creal(clog(4.0*sf[3]*cpow(sf[4], 2.0)*sf[6]*sf[7])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(4.0*sf[2]*cpow(sf[4], 2.0)*sf[6]*sf[7])) + mu_Gex[4]; + mu[4] = gb[4] + R*T*creal(clog(4.0*sf[2]*cpow(sf[4], 2.0)*sf[6]*sf[7] + d_em[4])) + mu_Gex[4]; d->sum_apep = 0.0; for (int i = 0; i < n_em; i++){ @@ -3045,6 +3143,7 @@ double obj_um_ta(unsigned n, const double *x, double *grad, void *SS_ref_db){ double *mu_Gex = d->mu_Gex; double *sf = d->sf; double *mu = d->mu; + double *d_em = d->d_em; px_um_ta(SS_ref_db,x); double tmp = 0.0; @@ -3077,7 +3176,7 @@ double obj_um_ta(unsigned n, const double *x, double *grad, void *SS_ref_db){ mu[1] = gb[1] + R*T*creal(clog(sf[1]*cpow(sf[4], 2.0)*cpow(sf[7], 2.0))) + mu_Gex[1]; mu[2] = gb[2] + R*T*creal(clog(sf[0]*cpow(sf[4], 2.0)*cpow(sf[7], 2.0))) + mu_Gex[2]; mu[3] = gb[3] + R*T*creal(clog(16.0*sf[0]*sf[3]*sf[6]*sf[7]*sf[8])) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(16.0*sf[0]*sf[3]*sf[5]*sf[7]*sf[8])) + mu_Gex[4]; + mu[4] = gb[4] + R*T*creal(clog(16.0*sf[0]*sf[3]*sf[5]*sf[7]*sf[8] + d_em[4])) + mu_Gex[4]; mu[5] = gb[5] + R*T*creal(clog(sf[2]*cpow(sf[6], 2.0)*cpow(sf[7], 2.0))) + mu_Gex[5]; d->sum_apep = 0.0; @@ -3123,6 +3222,7 @@ double obj_um_chl(unsigned n, const double *x, double *grad, void *SS_ref_db){ double *mu_Gex = d->mu_Gex; double *sf = d->sf; double *mu = d->mu; + double *d_em = d->d_em; px_um_chl(SS_ref_db,x); double tmp = 0.0; @@ -3159,7 +3259,7 @@ double obj_um_chl(unsigned n, const double *x, double *grad, void *SS_ref_db){ mu[3] = gb[3] + R*T*creal(clog(4.0*sf[10]*sf[1]*cpow(sf[4], 4.0)*sf[8]*sf[9])) + mu_Gex[3]; mu[4] = gb[4] + R*T*creal(clog(sf[0]*cpow(sf[4], 4.0)*sf[6]*cpow(sf[9], 2.0))) + mu_Gex[4]; mu[5] = gb[5] + R*T*creal(clog(sf[1]*cpow(sf[3], 4.0)*sf[5]*cpow(sf[9], 2.0))) + mu_Gex[5]; - mu[6] = gb[6] + R*T*creal(clog(4.0*sf[0]*sf[10]*cpow(sf[3], 4.0)*sf[7]*sf[9])) + mu_Gex[6]; + mu[6] = gb[6] + R*T*creal(clog(4.0*sf[0]*sf[10]*cpow(sf[3], 4.0)*sf[7]*sf[9] + d_em[6])) + mu_Gex[6]; d->sum_apep = 0.0; for (int i = 0; i < n_em; i++){ @@ -3290,6 +3390,7 @@ double obj_um_spi(unsigned n, const double *x, double *grad, void *SS_ref_db){ double *mu_Gex = d->mu_Gex; double *sf = d->sf; double *mu = d->mu; + double *d_em = d->d_em; px_um_spi(SS_ref_db,x); double tmp = 0.0; @@ -3315,7 +3416,7 @@ double obj_um_spi(unsigned n, const double *x, double *grad, void *SS_ref_db){ mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[3])) + mu_Gex[0]; mu[1] = gb[1] + R*T*creal(clog(sf[0]*sf[2])) + mu_Gex[1]; - mu[2] = gb[2] + R*T*creal(clog(sf[1]*sf[3])) + mu_Gex[2]; + mu[2] = gb[2] + R*T*creal(clog(sf[1]*sf[3] + d_em[2])) + mu_Gex[2]; d->sum_apep = 0.0; for (int i = 0; i < n_em; i++){ @@ -3360,6 +3461,7 @@ double obj_um_opx(unsigned n, const double *x, double *grad, void *SS_ref_db){ double *mu_Gex = d->mu_Gex; double *sf = d->sf; double *mu = d->mu; + double *d_em = d->d_em; px_um_opx(SS_ref_db,x); double tmp = 0.0; @@ -3391,7 +3493,7 @@ double obj_um_opx(unsigned n, const double *x, double *grad, void *SS_ref_db){ mu[1] = gb[1] + R*T*creal(clog(sf[1]*sf[5]*csqrt(sf[7]))) + mu_Gex[1]; mu[2] = gb[2] + R*T*creal(clog(sf[0]*sf[5]*csqrt(sf[7]))) + mu_Gex[2]; mu[3] = gb[3] + R*T*creal(clog(1.4142*sf[3]*sf[4]*cpow(sf[6], 0.25)*cpow(sf[7], 0.25))) + mu_Gex[3]; - mu[4] = gb[4] + R*T*creal(clog(1.4142*sf[2]*sf[4]*cpow(sf[6], 0.25)*cpow(sf[7], 0.25))) + mu_Gex[4]; + mu[4] = gb[4] + R*T*creal(clog(1.4142*sf[2]*sf[4]*cpow(sf[6], 0.25)*cpow(sf[7], 0.25) + d_em[4])) + mu_Gex[4]; d->sum_apep = 0.0; for (int i = 0; i < n_em; i++){ @@ -3487,6 +3589,257 @@ double obj_um_po(unsigned n, const double *x, double *grad, void *SS_ref_db){ return d->df; } + +/** + Objective function of pl4tr +*/ +double obj_ume_pl4tr(unsigned n, const double *x, double *grad, void *SS_ref_db){ + SS_ref *d = (SS_ref *) SS_ref_db; + + int n_em = d->n_em; + double P = d->P; + double T = d->T; + double R = d->R; + + double *gb = d->gb_lvl; + double *mat_phi = d->mat_phi; + double *mu_Gex = d->mu_Gex; + double *sf = d->sf; + double *mu = d->mu; + px_ume_pl4tr(SS_ref_db,x); + + double tmp = 0.0; + double Gex = 0.0; + for (int i = 0; i < n_em; i++){ + Gex = 0.0; + int it = 0; + for (int j = 0; j < d->n_xeos; j++){ + tmp = (d->eye[i][j] - d->p[j]); + for (int k = j+1; k < n_em; k++){ + Gex -= tmp*(d->eye[i][k] - d->p[k])*(d->W[it]); + it += 1; + } + } + mu_Gex[i] = Gex; + } + + sf[0] = 1.0 - x[0]; + sf[1] =x[0]; + sf[2] = 0.25*x[0] + 0.25; + sf[3] = 0.75 - 0.25*x[0]; + + + mu[0] = gb[0] + R*T*creal(clog(1.7547999999999999*sf[0]*cpow(sf[2], 0.25)*cpow(sf[3], 0.75))) + mu_Gex[0]; + mu[1] = gb[1] + R*T*creal(clog(2.0*sf[1]*csqrt(sf[2])*csqrt(sf[3]))) + mu_Gex[1]; + + d->sum_apep = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_apep += d->ape[i]*d->p[i]; + } + d->factor = d->fbc/d->sum_apep; + + d->df_raw = 0.0; + for (int i = 0; i < n_em; i++){ + d->df_raw += mu[i]*d->p[i]; + } + d->df = d->df_raw * d->factor; + + if (grad){ + double *dfx = d->dfx; + double **dp_dx = d->dp_dx; + dpdx_ume_pl4tr(SS_ref_db,x); + for (int i = 0; i < (d->n_xeos); i++){ + dfx[i] = 0.0; + for (int j = 0; j < n_em; j++){ + dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; + } + grad[i] = creal(dfx[i]); + } + } + + return d->df; +} + +/** + Objective function of hb +*/ +double obj_ume_hb(unsigned n, const double *x, double *grad, void *SS_ref_db){ + SS_ref *d = (SS_ref *) SS_ref_db; + + int n_em = d->n_em; + double P = d->P; + double T = d->T; + double R = d->R; + + double *gb = d->gb_lvl; + double *mat_phi = d->mat_phi; + double *mu_Gex = d->mu_Gex; + double *sf = d->sf; + double *mu = d->mu; + double *d_em = d->d_em; + px_ume_hb(SS_ref_db,x); + + d->sum_v = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_v += d->p[i]*d->v[i]; + } + for (int i = 0; i < n_em; i++){ + d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; + } + + for (int i = 0; i < d->n_em; i++){ + mu_Gex[i] = 0.0; + int it = 0; + for (int j = 0; j < d->n_xeos; j++){ + for (int k = j+1; k < d->n_em; k++){ + mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); + it += 1; + } + } + } + + sf[0] = 1.0 - x[3]; + sf[1] =x[3]; + sf[2] = -x[0] +x[6] + 1.0; + sf[3] =x[0] - x[6]; + sf[4] =x[0]*x[1] +x[0]*x[5] - x[0] - x[1]*x[7] - x[1] - x[5]*x[7] - x[5] +x[7] + 1.0; + sf[5] = -x[0]*x[1] - x[0]*x[5] +x[0] +x[1]*x[7] +x[5]*x[7] - x[7]; + sf[6] =x[1]; + sf[7] =x[5]; + sf[8] =x[4]; + sf[9] =x[0]*x[2] +x[0]*x[4] - x[0] +x[1]*x[7] - x[2] - x[4] +x[5]*x[7] - 1.5*x[6] - x[7] + 1.0; + sf[10] = -x[0]*x[2] - x[0]*x[4] +x[0] - x[1]*x[7] - x[5]*x[7] + 1.5*x[6] +x[7]; + sf[11] =x[2]; + sf[12] = -0.5*x[1] + 0.5*x[2] - 0.25*x[3] - 0.5*x[5] + 1.0; + sf[13] = 0.5*x[1] - 0.5*x[2] + 0.25*x[3] + 0.5*x[5]; + + + mu[0] = gb[0] + R*T*creal(clog(sf[0]*sf[12]*cpow(sf[2], 3.0)*cpow(sf[4], 2.0)*cpow(sf[8], 2.0))) + mu_Gex[0]; + mu[1] = gb[1] + R*T*creal(clog(2.0*sf[0]*csqrt(sf[12])*csqrt(sf[13])*cpow(sf[2], 3.0)*cpow(sf[6], 2.0)*cpow(sf[8], 2.0))) + mu_Gex[1]; + mu[2] = gb[2] + R*T*creal(clog(8.0*csqrt(sf[12])*csqrt(sf[13])*sf[1]*cpow(sf[2], 3.0)*sf[4]*sf[6]*cpow(sf[8], 2.0))) + mu_Gex[2]; + mu[3] = gb[3] + R*T*creal(clog(sf[0]*cpow(sf[11], 2.0)*sf[12]*cpow(sf[2], 3.0)*cpow(sf[6], 2.0))) + mu_Gex[3]; + mu[4] = gb[4] + R*T*creal(clog(sf[0]*sf[12]*cpow(sf[2], 3.0)*cpow(sf[4], 2.0)*cpow(sf[9], 2.0))) + mu_Gex[4]; + mu[5] = gb[5] + R*T*creal(clog(sf[0]*cpow(sf[10], 2.0)*sf[12]*cpow(sf[3], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[5]; + mu[6] = gb[6] + R*T*creal(clog(sf[0]*cpow(sf[10], 2.0)*sf[12]*cpow(sf[2], 3.0)*cpow(sf[5], 2.0))) + mu_Gex[6]; + mu[7] = gb[7] + R*T*creal(clog(sf[0]*cpow(sf[10], 2.0)*sf[12]*cpow(sf[3], 3.0)*cpow(sf[4], 2.0))) + mu_Gex[7]; + mu[8] = gb[8] + R*T*creal(clog(sf[0]*cpow(sf[11], 2.0)*sf[12]*cpow(sf[2], 3.0)*cpow(sf[7], 2.0) + d_em[8])) + mu_Gex[8]; + + d->sum_apep = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_apep += d->ape[i]*d->p[i]; + } + d->factor = d->fbc/d->sum_apep; + + d->df_raw = 0.0; + for (int i = 0; i < n_em; i++){ + d->df_raw += mu[i]*d->p[i]; + } + d->df = d->df_raw * d->factor; + + if (grad){ + double *dfx = d->dfx; + double **dp_dx = d->dp_dx; + dpdx_ume_hb(SS_ref_db,x); + for (int i = 0; i < (d->n_xeos); i++){ + dfx[i] = 0.0; + for (int j = 0; j < n_em; j++){ + dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; + } + grad[i] = creal(dfx[i]); + } + } + + return d->df; +} + +/** + Objective function of aug +*/ +double obj_ume_aug(unsigned n, const double *x, double *grad, void *SS_ref_db){ + SS_ref *d = (SS_ref *) SS_ref_db; + + int n_em = d->n_em; + double P = d->P; + double T = d->T; + double R = d->R; + + double *gb = d->gb_lvl; + double *mat_phi = d->mat_phi; + double *mu_Gex = d->mu_Gex; + double *sf = d->sf; + double *mu = d->mu; + double *d_em = d->d_em; + px_ume_aug(SS_ref_db,x); + + d->sum_v = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_v += d->p[i]*d->v[i]; + } + for (int i = 0; i < n_em; i++){ + d->mat_phi[i] = (d->p[i]*d->v[i])/d->sum_v; + } + + for (int i = 0; i < d->n_em; i++){ + mu_Gex[i] = 0.0; + int it = 0; + for (int j = 0; j < d->n_xeos; j++){ + for (int k = j+1; k < d->n_em; k++){ + mu_Gex[i] -= (d->eye[i][j] - d->mat_phi[j])*(d->eye[i][k] - d->mat_phi[k])*(d->W[it]*2.0*d->v[i]/(d->v[j]+d->v[k])); + it += 1; + } + } + } + + sf[0] =x[0]*x[1] +x[0]*x[4] - x[0] - x[1] - 0.5*x[3]*x[5] - 0.5*x[4]*x[5] - x[4] + 0.5*x[5] + 1.0; + sf[1] = -x[0]*x[1] - x[0]*x[4] +x[0] + 0.5*x[3]*x[5] + 0.5*x[4]*x[5] - 0.5*x[5]; + sf[2] =x[1] - x[2] +x[4]; + sf[3] =x[2]; + sf[4] =x[0]*x[3] +x[0]*x[4] - x[0] + 0.5*x[3]*x[5] - x[3] + 0.5*x[4]*x[5] - x[4] - 0.5*x[5] + 1.0; + sf[5] = -x[0]*x[3] - x[0]*x[4] +x[0] - 0.5*x[3]*x[5] - 0.5*x[4]*x[5] + 0.5*x[5]; + sf[6] =x[3]; + sf[7] =x[4]; + sf[8] = -0.5*x[1] + 0.5*x[6] + 1.0; + sf[9] = 0.5*x[1] - 0.5*x[6]; + sf[10] = -0.5*x[1] - 0.5*x[6] + 1.0; + sf[11] = 0.5*x[1] + 0.5*x[6]; + + + mu[0] = gb[0] + R*T*creal(clog(sf[0]*cpow(sf[10], 0.25)*sf[6]*cpow(sf[8], 0.25))) + mu_Gex[0]; + mu[1] = gb[1] + R*T*creal(clog(sf[0]*cpow(sf[10], 0.25)*sf[4]*cpow(sf[8], 0.25))) + mu_Gex[1]; + mu[2] = gb[2] + R*T*creal(clog(cpow(sf[10], 0.25)*sf[1]*sf[5]*cpow(sf[8], 0.25))) + mu_Gex[2]; + mu[3] = gb[3] + R*T*creal(clog(cpow(sf[10], 0.25)*sf[2]*sf[7]*cpow(sf[8], 0.25))) + mu_Gex[3]; + mu[4] = gb[4] + R*T*creal(clog(cpow(sf[10], 0.25)*sf[3]*sf[7]*cpow(sf[8], 0.25) + d_em[4])) + mu_Gex[4]; + mu[5] = gb[5] + R*T*creal(clog(cpow(sf[11], 0.25)*sf[2]*sf[6]*cpow(sf[8], 0.25))) + mu_Gex[5]; + mu[6] = gb[6] + R*T*creal(clog(1.4141999999999999*cpow(sf[10], 0.125)*cpow(sf[11], 0.125)*sf[2]*sf[6]*cpow(sf[8], 0.125)*cpow(sf[9], 0.125))) + mu_Gex[6]; + mu[7] = gb[7] + R*T*creal(clog(sf[0]*cpow(sf[10], 0.25)*sf[5]*cpow(sf[8], 0.25))) + mu_Gex[7]; + + d->sum_apep = 0.0; + for (int i = 0; i < n_em; i++){ + d->sum_apep += d->ape[i]*d->p[i]; + } + d->factor = d->fbc/d->sum_apep; + + d->df_raw = 0.0; + for (int i = 0; i < n_em; i++){ + d->df_raw += mu[i]*d->p[i]; + } + d->df = d->df_raw * d->factor; + + if (grad){ + double *dfx = d->dfx; + double **dp_dx = d->dp_dx; + dpdx_ume_aug(SS_ref_db,x); + for (int i = 0; i < (d->n_xeos); i++){ + dfx[i] = 0.0; + for (int j = 0; j < n_em; j++){ + dfx[i] += (mu[j] - (d->ape[j]/d->sum_apep)*d->df_raw)*d->factor*dp_dx[j][i]; + } + grad[i] = creal(dfx[i]); + } + } + + return d->df; +} //-----------------------p2x for ev------------------- @@ -3882,7 +4235,7 @@ void dpdx_mp_cd(void *SS_ref_db, const double *x){ double **dp_dx = d->dp_dx; dp_dx[0][0] = x[1] - 1.0; dp_dx[0][1] = x[0] - 1.0; dp_dx[0][2] = -1.0; - dp_dx[1][0] = 1.0 - 1.0*x[1]; dp_dx[1][1] = -1.0*x[0]; dp_dx[1][2] = 0.0; + dp_dx[1][0] = 1.0 -x[1]; dp_dx[1][1] = -x[0]; dp_dx[1][2] = 0.0; dp_dx[2][0] = 0.0; dp_dx[2][1] = 0.0; dp_dx[2][2] = 1.0; dp_dx[3][0] = 0.0; dp_dx[3][1] = 1.00; dp_dx[3][2] = 0.0; } @@ -4109,8 +4462,8 @@ void px_mp_sa(void *SS_ref_db, const double *x){ void px_mp_cd(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; double *p = d->p; - p[0] = x[0]*x[1] - 1.0*x[0] - 1.0*x[1] - 1.0*x[2] + 1.0; - p[1] = -1.0*x[0]*x[1] + x[0]; + p[0] = x[0]*x[1] -x[0] -x[1] -x[2] + 1.0; + p[1] = -x[0]*x[1] + x[0]; p[2] = x[2]; p[3] = x[1]; } @@ -4176,8 +4529,8 @@ void px_mp_ilm(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; double *p = d->p; p[0] = x[1]; - p[1] = x[0] - 1.0*x[1]; - p[2] = 1.0 - 1.0*x[0]; + p[1] = x[0] -x[1]; + p[2] = 1.0 -x[0]; } /** @@ -4979,10 +5332,10 @@ double obj_mp_cd(unsigned n, const double *x, double *grad, void *SS_ref_db){ } } - sf[0] = -x[0]*x[1] + 1.0*x[0]; - sf[1] = 1.0*x[0]*x[1] - x[0] - x[1] + 1.0; - sf[2] = 1.0*x[1]; - sf[3] = 1.0*x[2]; + sf[0] = -x[0]*x[1] +x[0]; + sf[1] =x[0]*x[1] - x[0] - x[1] + 1.0; + sf[2] =x[1]; + sf[3] =x[2]; sf[4] = 1.0 - x[2]; @@ -5427,8 +5780,8 @@ double obj_mp_ilmm(unsigned n, const double *x, double *grad, void *SS_ref_db){ sf[0] = 0.5*x[0] - 0.5*x[1] - 0.5*x[2] + 0.5*x[3]; sf[1] = 0.5*x[0] - 0.5*x[1] - 0.5*x[2] - 0.5*x[3]; - sf[2] = 1.0*x[1]; - sf[3] = 1.0*x[2]; + sf[2] =x[1]; + sf[3] =x[2]; sf[4] = 1.0 - x[0]; sf[5] = 0.5*x[0] - 0.5*x[1] - 0.5*x[2] - 0.5*x[3]; sf[6] = 0.5*x[0] + 0.5*x[1] + 0.5*x[2] + 0.5*x[3]; @@ -5570,7 +5923,7 @@ void p2x_ig_bi(void *SS_ref_db, double eps){ d->iguess[2] = d->p[5]; d->iguess[3] = d->p[4]; d->iguess[1] = d->p[3]; - d->iguess[0] = (-3.0*d->p[1] - 1.0*d->p[2])/(d->iguess[2] + d->iguess[3] + d->iguess[1] - 3.0); + d->iguess[0] = (-3.0*d->p[1] -d->p[2])/(d->iguess[2] + d->iguess[3] + d->iguess[1] - 3.0); d->iguess[4] = 1.5*d->iguess[2]*d->iguess[0] - 1.5*d->iguess[2] - 1.5*d->p[0] + 1.5*d->iguess[3]*d->iguess[0] - 1.5*d->iguess[3] + 1.5*d->iguess[0]*d->iguess[1] - 1.5*d->iguess[0] - 1.5*d->iguess[1] + 1.5; for (int i = 0; i < d->n_xeos; i++){ @@ -6534,7 +6887,7 @@ void dpdx_ig_spn(void *SS_ref_db, const double *x){ void px_ig_fper(void *SS_ref_db, const double *x){ SS_ref *d = (SS_ref *) SS_ref_db; double *p = d->p; - p[0] = 1.0 - 1.0*x[0]; + p[0] = 1.0 -x[0]; p[1] = x[0]; } @@ -6782,7 +7135,7 @@ double obj_ig_fper(unsigned n, const double *x, double *grad, void *SS_ref_db){ mu_Gex[i] = Gex; } - sf[0] = 1.0*x[0]; + sf[0] =x[0]; sf[1] = 1.0 - x[0]; mu[0] = gb[0] + R*T*creal(clog(sf[1])) + mu_Gex[0]; @@ -8604,6 +8957,47 @@ void TC_um_objective_init_function( obj_type *SS_objective, } +void TC_um_ext_objective_init_function( obj_type *SS_objective, + global_variable gv ){ + + for (int iss = 0; iss < gv.len_ss; iss++){ + + if (strcmp( gv.SS_list[iss], "fl") == 0 ){ + SS_objective[iss] = obj_um_fluid; } + else if (strcmp( gv.SS_list[iss], "ol") == 0){ + SS_objective[iss] = obj_um_ol; } + else if (strcmp( gv.SS_list[iss], "br") == 0){ + SS_objective[iss] = obj_um_br; } + else if (strcmp( gv.SS_list[iss], "ch") == 0){ + SS_objective[iss] = obj_um_ch; } + else if (strcmp( gv.SS_list[iss], "atg") == 0){ + SS_objective[iss] = obj_um_atg; } + else if (strcmp( gv.SS_list[iss], "g") == 0){ + SS_objective[iss] = obj_um_g; } + else if (strcmp( gv.SS_list[iss], "ta") == 0){ + SS_objective[iss] = obj_um_ta; } + else if (strcmp( gv.SS_list[iss], "chl") == 0){ + SS_objective[iss] = obj_um_chl; } + else if (strcmp( gv.SS_list[iss], "anth") == 0){ + SS_objective[iss] = obj_um_anth; } + else if (strcmp( gv.SS_list[iss], "spi") == 0){ + SS_objective[iss] = obj_um_spi; } + else if (strcmp( gv.SS_list[iss], "opx") == 0){ + SS_objective[iss] = obj_um_opx; } + else if (strcmp( gv.SS_list[iss], "po") == 0){ + SS_objective[iss] = obj_um_po; } + else if (strcmp( gv.SS_list[iss], "pl4tr") == 0){ + SS_objective[iss] = obj_ume_pl4tr; } + else if (strcmp( gv.SS_list[iss], "hb") == 0){ + SS_objective[iss] = obj_ume_hb; } + else if (strcmp( gv.SS_list[iss], "aug") == 0){ + SS_objective[iss] = obj_ume_aug; } + else{ + printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", gv.SS_list[iss]); + } + }; +} + void TC_SS_objective_init_function( obj_type *SS_objective, global_variable gv ){ @@ -8623,7 +9017,10 @@ void TC_SS_objective_init_function( obj_type *SS_objective, TC_um_objective_init_function( SS_objective, gv ); } - + else if (gv.EM_database == 5){ // ultramafic database // + TC_um_ext_objective_init_function( SS_objective, + gv ); + } } @@ -8797,6 +9194,46 @@ void TC_um_PC_init( PC_type *PC_read, } } +void TC_um_ext_PC_init( PC_type *PC_read, + global_variable gv ){ + + for (int iss = 0; iss < gv.len_ss; iss++){ + + if (strcmp( gv.SS_list[iss], "fl") == 0 ){ + PC_read[iss] = obj_um_fluid; } + else if (strcmp( gv.SS_list[iss], "ol") == 0){ + PC_read[iss] = obj_um_ol; } + else if (strcmp( gv.SS_list[iss], "br") == 0){ + PC_read[iss] = obj_um_br; } + else if (strcmp( gv.SS_list[iss], "ch") == 0){ + PC_read[iss] = obj_um_ch; } + else if (strcmp( gv.SS_list[iss], "atg") == 0){ + PC_read[iss] = obj_um_atg; } + else if (strcmp( gv.SS_list[iss], "g") == 0){ + PC_read[iss] = obj_um_g; } + else if (strcmp( gv.SS_list[iss], "ta") == 0){ + PC_read[iss] = obj_um_ta; } + else if (strcmp( gv.SS_list[iss], "chl") == 0){ + PC_read[iss] = obj_um_chl; } + else if (strcmp( gv.SS_list[iss], "anth") == 0){ + PC_read[iss] = obj_um_anth; } + else if (strcmp( gv.SS_list[iss], "spi") == 0){ + PC_read[iss] = obj_um_spi; } + else if (strcmp( gv.SS_list[iss], "opx") == 0){ + PC_read[iss] = obj_um_opx; } + else if (strcmp( gv.SS_list[iss], "po") == 0){ + PC_read[iss] = obj_um_po; } + else if (strcmp( gv.SS_list[iss], "pl4tr") == 0){ + PC_read[iss] = obj_ume_pl4tr; } + else if (strcmp( gv.SS_list[iss], "hb") == 0){ + PC_read[iss] = obj_ume_hb; } + else if (strcmp( gv.SS_list[iss], "aug") == 0){ + PC_read[iss] = obj_ume_aug; } + else{ + printf("\nsolid solution '%s' is not in the database, cannot be initiated\n", gv.SS_list[iss]); + } + } +} void TC_PC_init( PC_type *PC_read, global_variable gv ){ @@ -8816,6 +9253,10 @@ void TC_PC_init( PC_type *PC_read, TC_um_PC_init( PC_read, gv ); } + else if (gv.EM_database == 5){ // ultramafic database // + TC_um_ext_PC_init( PC_read, + gv ); + } } diff --git a/src/TC_database/objective_functions.h b/src/TC_database/objective_functions.h index 132f926..25d4abe 100644 --- a/src/TC_database/objective_functions.h +++ b/src/TC_database/objective_functions.h @@ -27,6 +27,8 @@ void TC_mp_objective_init_function( obj_type *SS_objective, void TC_um_objective_init_function( obj_type *SS_objective, global_variable gv ); +void TC_um_ext_objective_init_function( obj_type *SS_objective, + global_variable gv ); void TC_SS_objective_init_function( obj_type *SS_objective, global_variable gv ); @@ -105,6 +107,9 @@ double obj_um_anth(unsigned n, const double *x, double *grad, void *SS_ref_db) double obj_um_spi(unsigned n, const double *x, double *grad, void *SS_ref_db); double obj_um_opx(unsigned n, const double *x, double *grad, void *SS_ref_db); double obj_um_po(unsigned n, const double *x, double *grad, void *SS_ref_db); +double obj_ume_pl4tr(unsigned n, const double *x, double *grad, void *SS_ref_db); +double obj_ume_hb(unsigned n, const double *x, double *grad, void *SS_ref_db); +double obj_ume_aug(unsigned n, const double *x, double *grad, void *SS_ref_db); double obj_aq17(unsigned n, const double *x, double *grad, void *SS_ref_db); @@ -123,5 +128,6 @@ void TC_ig_PC_init( PC_type *PC_read, global_variable gv ); void TC_um_PC_init( PC_type *PC_read, global_variable gv ); - +void TC_um_ext_PC_init( PC_type *PC_read, + global_variable gv ); #endif diff --git a/src/dump_function.c b/src/dump_function.c index 539aa24..40a9cd4 100644 --- a/src/dump_function.c +++ b/src/dump_function.c @@ -256,6 +256,7 @@ void fill_output_struct( global_variable gv, for (j = 0; j < gv.len_ox; j++){ sp[0].SS[m].Comp[j] = cp[i].ss_comp[j]*cp[i].factor; sp[0].SS[m].Comp_wt[j] = sp[0].SS[m].Comp[j]*z_b.masspo[j]; + sp[0].SS[m].Comp_apfu[j] = cp[i].ss_comp[j]; sum_wt += sp[0].SS[m].Comp_wt[j]; sum_mol += sp[0].SS[m].Comp[j]; } @@ -298,6 +299,7 @@ void fill_output_struct( global_variable gv, for (k = 0; k < gv.len_ox; k++){ sp[0].SS[m].emComp[j][k] = SS_ref_db[cp[i].id].Comp[j][k]*cp[i].factor; sp[0].SS[m].emComp_wt[j][k] = sp[0].SS[m].emComp[j][k]*z_b.masspo[k]; + sp[0].SS[m].emComp_apfu[j][k] = SS_ref_db[cp[i].id].Comp[j][k]; sum_wt += sp[0].SS[m].emComp_wt[j][k]; sum_mol += sp[0].SS[m].emComp[j][k]; } @@ -406,6 +408,7 @@ void fill_output_struct( global_variable gv, for (j = 0; j < gv.len_ox; j++){ sp[0].PP[m].Comp[j] = PP_ref_db[i].Comp[j]*PP_ref_db[i].factor; sp[0].PP[m].Comp_wt[j] = sp[0].PP[m].Comp[j]*z_b.masspo[j]; + sp[0].PP[m].Comp_apfu[j] = sp[0].PP[m].Comp[j]; sum_wt += sp[0].PP[m].Comp_wt[j]; sum_mol += sp[0].PP[m].Comp[j]; } @@ -542,6 +545,7 @@ void fill_output_struct( global_variable gv, for (int i = 0; i < gv.len_ox; i++){ MolarMass_system += z_b.bulk_rock[i]*(z_b.masspo[i]); } + sp[0].s_cp = sp[0].cp_wt/MolarMass_system*1e6; diff --git a/src/initialize.c b/src/initialize.c index 23e3a4d..e5484e6 100644 --- a/src/initialize.c +++ b/src/initialize.c @@ -115,7 +115,7 @@ global_variable global_variable_alloc( bulk_info *z_b ){ } strcpy(gv.outpath,"./output/"); /** define the outpath to save logs and final results file */ - strcpy(gv.version,"1.5.2 [26/08/2024]"); /** MAGEMin version */ + strcpy(gv.version,"1.5.4 [09/09/2024]"); /** MAGEMin version */ /* generate parameters */ strcpy(gv.buffer,"none"); @@ -431,7 +431,8 @@ void reset_sp( global_variable gv, sp[0].SS[n].Comp[i] = 0.0; sp[0].PP[n].Comp_wt[i] = 0.0; sp[0].SS[n].Comp_wt[i] = 0.0; - + sp[0].PP[n].Comp_apfu[i] = 0.0; + sp[0].SS[n].Comp_apfu[i] = 0.0; } for (int i = 0; i < gv.len_ox*3; i++){ sp[0].SS[n].compVariables[i] = 0.0; @@ -448,6 +449,7 @@ void reset_sp( global_variable gv, for (int j = 0; j < gv.len_ox; j++){ sp[0].SS[n].emComp[i][j] = 0.0; sp[0].SS[n].emComp_wt[i][j] = 0.0; + sp[0].SS[n].emComp_apfu[i][j] = 0.0; } } } diff --git a/src/simplex_levelling.c b/src/simplex_levelling.c index 8b74bb4..765a2ec 100644 --- a/src/simplex_levelling.c +++ b/src/simplex_levelling.c @@ -1278,6 +1278,13 @@ void run_simplex_levelling( bulk_info z_b, gv.SS_list[iss] ); } } + else if (gv.EM_database == 5){ + for (iss = 0; iss < gv.len_ss; iss++){ + SS_um_pc_init_function( SS_pc_xeos, + iss, + gv.SS_list[iss] ); + } + } for (iss = 0; iss < gv.len_ss; iss++){ if (SS_ref_db[iss].ss_flags[0] == 1){ diff --git a/src/ss_min_function.c b/src/ss_min_function.c index 2c0c4c4..ac8dfce 100644 --- a/src/ss_min_function.c +++ b/src/ss_min_function.c @@ -463,7 +463,7 @@ void ss_min_LP( global_variable gv, if (cp[i].ss_flags[0] == 1){ ph_id = cp[i].id; - if ( strcmp( gv.SS_list[ph_id], "liq") == 0 && gv.n_min[ph_id] > 0){ + if ( strcmp( gv.SS_list[ph_id], "liq") == 0 && gv.n_min[ph_id] > 1){ act = 0; } else{ @@ -704,5 +704,24 @@ global_variable init_ss_db( int EM_database, /** can become a global variable instead */ } } + else if (EM_database == 5 ){ + for (int i = 0; i < gv.len_ss; i++){ + SS_ref_db[i].P = z_b.P; /** needed to pass to local minimizer, allows for P variation for liq/sol */ + SS_ref_db[i].T = z_b.T; + SS_ref_db[i].R = 0.0083144; + + // if (SS_ref_db[i].is_liq == 1){ + // SS_ref_db[i].P = z_b.P + gv.melt_pressure; + // } + + SS_ref_db[i] = G_SS_um_ext_EM_function( gv, + SS_ref_db[i], + gv.EM_dataset, + z_b, + gv.SS_list[i] ); + + /** can become a global variable instead */ + } + } return gv; }; diff --git a/src/toolkit.c b/src/toolkit.c index 52d0795..4adecf5 100644 --- a/src/toolkit.c +++ b/src/toolkit.c @@ -280,8 +280,8 @@ bulk_info retrieve_bulk_PT( global_variable gv, for (int i = 0; i < gv.len_ox; i++){ if (gv.bulk_rock[i] < 1.0e-4){ - if (gv.EM_database == 4){ //if database is ultramafic, do not allow to remove O - if(strcmp( gv.ox[i], "H2O") != 0){ + if (gv.EM_database == 0){ // metapelite database + if(strcmp( gv.ox[i], "H2O") != 0 && strcmp( gv.ox[i], "MnO") != 0 && strcmp( gv.ox[i], "O") != 0 && strcmp( gv.ox[i], "TiO2") != 0){ gv.bulk_rock[i] = 1.0e-4; renorm = 1; if (gv.verbose == 1){ @@ -289,8 +289,26 @@ bulk_info retrieve_bulk_PT( global_variable gv, } } } - else{ - if(strcmp( gv.ox[i], "H2O") != 0 && strcmp( gv.ox[i], "Cr2O3") != 0 && strcmp( gv.ox[i], "O") != 0){ + else if (gv.EM_database == 1){ // metabasite database + if(strcmp( gv.ox[i], "TiO2") != 0 && strcmp( gv.ox[i], "O") != 0){ + gv.bulk_rock[i] = 1.0e-4; + renorm = 1; + if (gv.verbose == 1){ + printf(" - mol of %4s = %+.5f < 1e-4 : set back to 1e-4 to avoid minimization issues\n",gv.ox[i],gv.bulk_rock[i]); + } + } + } + else if (gv.EM_database == 3){ // igneous database + if(strcmp( gv.ox[i], "H2O") != 0 && strcmp( gv.ox[i], "TiO2") != 0 && strcmp( gv.ox[i], "Cr2O3") != 0 && strcmp( gv.ox[i], "O") != 0 && strcmp( gv.ox[i], "K2O") != 0){ + gv.bulk_rock[i] = 1.0e-4; + renorm = 1; + if (gv.verbose == 1){ + printf(" - mol of %4s = %+.5f < 1e-4 : set back to 1e-4 to avoid minimization issues\n",gv.ox[i],gv.bulk_rock[i]); + } + } + } + else if (gv.EM_database == 4){ // ultramafic database + if(strcmp( gv.ox[i], "H2O") != 0 && strcmp( gv.ox[i], "S") != 0 && strcmp( gv.ox[i], "O") != 0){ gv.bulk_rock[i] = 1.0e-4; renorm = 1; if (gv.verbose == 1){ diff --git a/test/tests.jl b/test/tests.jl index 6b493ae..a76a58d 100644 --- a/test/tests.jl +++ b/test/tests.jl @@ -225,6 +225,16 @@ end @test out[2].G_system ≈ -912.5920719174167 rtol=2e-4 Finalize_MAGEMin(data) + + data = Initialize_MAGEMin("um", verbose=-1, solver=0); + # One bulk rock for all points + P,T = 10.0, 600.0 + Xoxides = ["SiO2", "Al2O3", "MgO", "FeO", "O", "H2O", "S"]; + X = [20.044,0.6256,29.24,3.149,0.0,46.755,0.0] + sys_in = "mol" + out = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in) + + end diff --git a/tools/Generate_database_information_public.jl b/tools/Generate_database_information_public.jl index 68ee6e1..73869cd 100644 --- a/tools/Generate_database_information_public.jl +++ b/tools/Generate_database_information_public.jl @@ -6,9 +6,10 @@ function get_database_infos() db_details = [ "Metapelite (White et al., 2014)", "Metabasite (Green et al., 2016)", "Igneous (Holland et al., 2018)", - "Ultramafic (Evans & Frost., 2021)"] + "Ultramafic (Evans & Frost., 2021)", + "Ultramafic extended (Evans & Frost., 2021) + pl, hb and aug from Green et al., 2016"] - database_list = ["mp","mb","ig","um"] + database_list = ["mp","mb","ig","um","ume"] db_inf = Array{db_infos, 1}(undef, length(database_list))