VolFe 0.2__py3-none-any.whl

VolFe/equilibrium_equations.py

@@ -0,0 +1,3190 @@
+# equilibrium_equations.py
+
+import pandas as pd
+import numpy as np
+from scipy import optimize
+
+import VolFe.differential_equations as de
+#import differential_equations as de
+import VolFe.melt_gas as mg
+#import melt_gas as mg
+import VolFe.model_dependent_variables as mdv
+#import model_dependent_variables as mdv
+
+
+def set_system(melt_wf,models):
+    xenia = models.loc["xenia","option"]
+    wt_H = melt_wf["HT"]
+    wt_C = melt_wf["CT"]
+    wt_S = melt_wf["ST"]
+    wt_X = melt_wf["XT"]
+    if wt_H > 0. and wt_C == 0. and wt_S == 0. and wt_X == 0.:
+        if xenia == "no":
+            sys = "HOFe"
+        elif xenia == "yes":
+            sys == "HOFe_xenia"
+    elif wt_H == 0. and wt_C > 0. and wt_S == 0. and wt_X == 0.:
+        sys = "COFe"
+    elif wt_H == 0. and wt_C == 0. and wt_S > 0. and wt_X == 0.:
+        sys = "SOFe"  
+    elif wt_H > 0. and wt_C > 0. and wt_S == 0. and wt_X == 0.:
+        sys = "CHOFe"
+    elif wt_H > 0. and wt_C == 0. and wt_S > 0. and wt_X == 0.:
+        sys = "SHOFe"
+    elif wt_H == 0. and wt_C > 0. and wt_S > 0. and wt_X == 0.:
+        sys = "SCOFe"
+    elif wt_H == 0. and wt_C > 0. and wt_S == 0. and wt_X > 0.:
+        sys = "COXFe"
+    elif wt_H > 0. and wt_C == 0. and wt_S == 0. and wt_X > 0.:
+        sys = "HOXFe"
+    elif wt_H > 0. and wt_C > 0. and wt_S > 0. and wt_X == 0.:
+        sys = "SCHOFe"
+    elif wt_H > 0. and wt_C > 0. and wt_S == 0. and wt_X > 0.:
+        sys = "CHOXFe"
+    elif wt_H > 0. and wt_C > 0. and wt_S > 0. and wt_X > 0.:
+        sys = "SCHOXFe"
+    return sys
+
+def initial_guesses(run,PT,melt_wf,setup,species,models,system): ### CHECK ###
+    starting_P = models.loc["starting_P","option"]
+    xenia = models.loc["xenia","option"]
+    solve_species = models.loc["solve_species","option"]
+    
+    if starting_P == "set":
+        guessx = setup.loc[run,"xg_O2"]
+    else:
+        guessx = mg.xg_O2(PT,melt_wf,species,models)
+    
+    if models.loc["insolubles","option"] == "H2O-CO2 only":
+        guessx = mg.xg_CO2(PT,melt_wf,species,models)
+    
+    if system in ["COFe","HOFe","SOFe","CHOFe","COXFe","SHOFe","SCOFe","SCOHFe","SCHOFe","CHOXFe","HOXFe"]:
+        guessw = 0.
+        
+    if system in ["COFe","HOFe","SOFe"]:
+        guessy = 0.
+        guessz = 0.
+    
+    if system in ["COXFe","CHOFe","SHOFe","SCOFe","HOXFe"]:
+        guessz = 0.
+    
+    if system in ["CHOFe","COXFe"]:
+        if starting_P == "set":
+            guessy = setup.loc[run,"xg_CO"]
+        elif models.loc["insolubles","option"] == "H2O-CO2 only":
+            guessy = 0.
+        else:
+            guessy = mg.xg_CO(PT,melt_wf,species,models) 
+    elif system == "SHOFe":
+        if starting_P == "set": 
+            guessy = setup.loc[run,"xg_S2"]
+        else:
+            guessy = mg.xg_S2(PT,melt_wf,species,models)
+    elif system == "HOXFe":
+        if starting_P == "set": 
+            guessy = setup.loc[run,"xg_H2"]
+        else:
+            guessy = mg.xg_H2(PT,melt_wf,species,models)
+    elif system == "SCOFe":
+        guessy = mg.xg_S2(PT,melt_wf,species,models) 
+    
+    elif system == "CHOXFe":
+        if starting_P == "set":
+            guessy = setup.loc[run,"xg_CO"]
+            guessz = setup.loc[run,"xg_X"]
+        else:
+            guessy = mg.xg_CO(PT,melt_wf,species,models) 
+            guessz = mg.xg_X(PT,melt_wf,species,models)
+    elif system == "SCHOFe" or system == "SCHOXFe":
+        if solve_species in ["OCS","scipy"]:
+            if starting_P == "set":
+                guessy = setup.loc[run,"xg_CO"]
+                guessz = setup.loc[run,"xg_S2"]
+            else:
+                guessy = mg.xg_CO(PT,melt_wf,species,models) 
+                guessz = mg.xg_S2(PT,melt_wf,species,models)
+        elif solve_species == "OHS":
+            if starting_P == "set":
+                guessy = setup.loc[run,"xg_H2"]
+                guessz = setup.loc[run,"xg_S2"]
+            else:
+                guessy = mg.xg_H2(PT,melt_wf,species,models) 
+                guessz = mg.xg_S2(PT,melt_wf,species,models)
+        elif solve_species == "OCH":
+            if starting_P == "set":
+                guessy = setup.loc[run,"xg_CO"]
+                guessz = setup.loc[run,"xg_H2"]
+            else:
+                guessy = mg.xg_CO(PT,melt_wf,species,models) 
+                guessz = mg.xg_H2(PT,melt_wf,species,models)
+        if system == "SCHOXFe":
+            if starting_P == "set":
+                guessw = setup.loc[run,"xg_X"]
+            else:
+                guessw = mg.xg_X(run,PT,melt_wf,setup,species,models) 
+    guesses = {"guessx":guessx, "guessy":guessy, "guessz":guessz, "guessw":guessw}
+    return guesses
+
+def mg_equilibrium(PT,melt_wf,bulk_wf,species,models,nr_step,nr_tol,guesses): ### CHECK ###
+    system = set_system(melt_wf,models)
+    solve_species = models.loc["solve_species","option"]
+
+    if system in ["COFe","SOFe","SCOFe","COXFe"]: # no H
+        wt_H_, xg_H2_, xg_H2O_, xg_CH4_, xg_H2S_, xm_H2O_, wm_H2O_, wm_H2_, wm_CH4_, wm_H2S_, wt_g_H = 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,""
+    if system in ["COFe","HOFe","CHOFe","CHOXFe","COXFe","HOXFe"]: # no S
+        wt_S_, xg_S2_, xg_SO2_, xg_H2S_, xg_OCS_, wm_S_, wm_SO3_, wm_ST_, wm_H2S_, S62, S6T, wt_g_S = 0.,0.,0.,0.,0.,0.,0.,0.,0.,"","",""
+    if system in ["HOFe","SOFe","SHOFe","HOXFe"]: # no C
+        wt_C_, xg_CO_, xg_CO2_, xg_CH4_, xg_OCS_, xm_CO2_, wm_CO2_, wm_CO_, wm_CH4_, wt_g_C = 0.,0.,0.,0.,0.,0.,0.,0.,0.,""
+    if system in ["COFe","HOFe","SOFe","SHOFe","CHOFe","SCOFe","CHOXFe","SCHOFe"]: # no X
+        wt_X_, xg_X_, wm_X_, wt_g_X = 0.,0.,0.,""
+    if system in ["COFe","SOFe","HOFe","HOFe_xenia"]: # one component
+        guessy,guessz,guessw = "","",""
+        solve_species = "O"
+    if system in ["SHOFe","CHOFe","SCOFe","COXFe","HOXFe"]: # two components
+        guessz,guessw = "",""
+    if system in ["CHOXFe","SCHOFe"]: # three components
+        guessw = ""
+    
+    if system in ["HOFe","SHOFe","CHOFe","CHOXFe","SCHOFe","HOXFe"]:
+        if models.loc["Hspeciation","option"] == "ideal":
+            print("not currently possible")
+        if models.loc["Hspeciation","option"] == "regular":
+            print("not currently possible")
+    
+    if system == "COFe": 
+        xg_O2_,A,B,C = eq_COFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses) # COFe system
+        xg_CO2_, xg_CO_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_CO2_, wm_CO_ = A
+        diff,wt_g_O,wt_g_C = B
+        wt_g, wt_O_, wt_C_ = C
+        guessx = xg_O2_
+    elif system == "HOFe": 
+        xg_O2_,A,B,C = eq_HOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses) # HOFe system
+        xg_H2O_, xg_H2_, xm_H2O_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_H2_ = A
+        diff,wt_g_O,wt_g_H = B
+        wt_g, wt_O_, wt_H_ = C
+        guessx = xg_O2_
+    elif system == "HOFe_xenia": 
+        xg_O2_,A,B,C = eq_HOFe_xenia(PT,bulk_wf,species,models,nr_step,nr_tol,guesses) # HOFe system
+        xg_H2O_, xg_H2_, xm_H2Omol_, xm_OH_, xm_H2O_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_H2_ = A
+        diff,wt_g_O,wt_g_H = B
+        wt_g, wt_O_, wt_H_ = C
+        guessx = xg_O2_
+    elif system == "SOFe":
+        xg_O2_,A,B,C = eq_SOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses) # SOFe system
+        xg_SO2_, xg_S2_, Xg_t, Fe32, Fe3T, wm_S_, wm_SO3_, S62, S6T, wm_ST_ = A
+        diff,wt_g_O,wt_g_S = B
+        wt_g, wt_O_, wt_S_ = C
+        guessx = xg_O2_
+        Xm_t,= "",
+    elif system == "CHOFe": 
+        if models.loc["insolubles","option"] == "no":
+            xg_O2_, xg_CO_, A,B,C = eq_CHOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses) # CHOFe system
+            xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_CO2_ = A
+            mbCO, mbCH, wt_g_O, wt_g_C, wt_g_H = B
+            wt_g, wt_O_, wt_C_, wt_H_ = C
+            guessx, guessy = xg_O2_,xg_CO_
+            solve_species = "OC"
+        elif models.loc["insolubles","option"] == "H2O-CO2 only":
+            xg_CO2_, A,B,C = eq_CH(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses) # CHOFe system
+            xg_CO2_, xg_H2O_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, wm_H2O_, wm_CO2_ = A
+            mbCH, wt_g_C, wt_g_H = B
+            wt_g, wt_O_, wt_C_, wt_H_ = C
+            guessx = xg_CO2_
+            xg_O2_, xg_H2_, xg_CO_, xg_CH4_, wm_H2_, wm_CO_, wm_CH4_, wt_g_O = 0.,0.,0.,0.,0.,0.,0.,""
+            Fe3T = melt_wf["Fe3FeT"]
+            Fe32 = mg.overtotal2ratio(Fe3T)
+        elif models.loc["insolubles","option"] == "yes":
+            xg_O2_, xg_CO_, A,B,C = eq_CHOFe_2(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses) # CHOFe system
+            xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_CO2_, wm_H2_, wm_CO_, wm_CH4_ = A
+            mbCO, mbCH, wt_g_O, wt_g_C, wt_g_H = B
+            wt_g, wt_O_, wt_C_, wt_H_ = C
+            guessx, guessy = xg_O2_, xg_CO_
+            solve_species = "OC"
+    elif system == "SHOFe": 
+        if models.loc["insolubles","option"] == "no" and models.loc["H2S_m","option"] == "no":
+            xg_O2_, xg_S2_, A,B,C, = eq_SHOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses) # SHOFe system
+            xg_SO2_, xg_H2O_, xg_H2_, xg_H2S_, xm_H2O_, wm_S_, wm_SO3_, Xm_t, Xg_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_ST_ = A
+            mbSO, mbSH, wt_g_O, wt_g_S, wt_g_H = B
+            wt_g, wt_O_, wt_S_, wt_H_ = C
+            wm_H2_, wm_H2S_ = 0.,0.
+        elif models.loc["insolubles","option"] == "yes" and models.loc["H2S_m","option"] == "yes":
+            A,B,C,D = eq_SHOFe_2(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses)
+            xg_O2_, xg_H2_, xg_S2_, xg_H2O_, xg_SO2_, xg_H2S_, Xg_t, xm_H2O_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_ST_, wm_H2S_, wm_H2_ = B
+            mbX, mbZ, wt_g_O, wt_g_H, wt_g_S = C
+            wt_g, wt_O_, wt_H_, wt_S_ = D
+        elif models.loc["insolubles","option"] == "yes" and models.loc["H2S_m","option"] == "no":
+            print("not possible")
+        elif models.loc["insolubles","option"] == "no" and models.loc["H2S_m","option"] == "yes": 
+            print("not possible")
+        guessx, guessy = xg_O2_, xg_S2_
+        solve_species = "OS"
+    elif system == "SCOFe":
+        xg_O2_, xg_CO_, A,B,C, = eq_SCOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses)
+        xg_SO2_, xg_CO2_, xg_CO_, xg_OCS_, xg_S2_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xg_t, Fe32, Fe3T, S62, S6T, wm_CO2_, wm_ST_, wm_CO_ = A
+        mbCO, mbCS, wt_g_O, wt_g_S, wt_g_C = B
+        wt_g, wt_O_, wt_S_, wt_C_= C
+        guessx, guessy = xg_O2_, xg_CO_
+    elif system == "COXFe":
+        xg_O2_, xg_CO_, A,B,C, = eq_COXFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses)
+        xg_X_, xg_CO2_, xg_CO_, xm_CO2_, wm_X_, Xm_t, Xg_t, Fe32, Fe3T, wm_CO2_, wm_CO_ = A
+        mbCO, mbCX, wt_g_O, wt_g_X, wt_g_C = B
+        wt_g, wt_O_, wt_X_, wt_C_= C
+        guessx, guessy = xg_O2_, xg_CO_
+    elif system == "HOXFe":
+        xg_O2_, xg_H2_, A,B,C, = eq_HOXFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guessx,guessy)
+        xg_X_, xg_H2O_, xg_H2_, xm_H2O_, wm_X_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_H2_ = A
+        mbHO, mbHX, wt_g_O, wt_g_X, wt_g_H = B
+        wt_g, wt_O_, wt_X_, wt_H_= C
+        guessx, guessy = xg_O2_, xg_H2_
+    elif system == "SCHOFe":
+        if models.loc["insolubles","option"] == "H2O-CO2 only":
+            print("change insolubles option to yes or no")
+        elif models.loc["insolubles","option"] == "no" and models.loc["H2S_m","option"] == "no":
+            A,B,C,D = eq_SCHOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species) # SHOFe system
+            if solve_species == "OCS":
+                xg_O2_, xg_CO_, xg_S2_ = A
+                xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = B
+                guessx, guessy, guessz = xg_O2_, xg_CO_, xg_S2_
+            elif solve_species == "OHS":
+                xg_O2_, xg_H2_, xg_S2_ = A
+                xg_CO_, xg_CO2_, xg_H2O_, xg_CH4_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = B
+                guessx, guessy, guessz = xg_O2_, xg_H2_, xg_S2_ 
+            elif solve_species == "OCH":
+                xg_O2_, xg_CO_, xg_H2_ = A
+                xg_CO2_, xg_H2O_, xg_CH4_, xg_S2_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = B
+                guessx, guessy, guessz = xg_O2_, xg_CO_, xg_H2_
+            wm_H2_, wm_CO_, wm_CH4_, wm_H2S_ = 0.,0.,0.,0.
+        elif models.loc["insolubles","option"] == "yes" and models.loc["H2S_m","option"] == "yes":
+            if models.loc["Hspeciation","option"] == "none":
+                A,B,C,D = eq_SCHOFe_2(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species)
+            elif models.loc["Hspeciation","option"] == "linear":
+                A,B,C,D = eq_SCHOFe_3(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species)
+            if solve_species == "OCS":
+                xg_O2_, xg_CO_, xg_S2_ = A
+                guessx, guessy, guessz = xg_O2_, xg_CO_, xg_S2_
+            elif solve_species == "OHS":
+                xg_O2_, xg_H2_, xg_S2_ = A
+                guessx, guessy, guessz = xg_O2_, xg_H2_, xg_S2_ 
+            elif solve_species == "OCH":
+                xg_O2_, xg_CO_, xg_H2_ = A
+                guessx, guessy, guessz = xg_O2_, xg_CO_, xg_H2_
+            xg_O2_, xg_H2_, xg_S2_, xg_H2O_, xg_CO_, xg_CO2_, xg_SO2_, xg_CH4_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_, wm_H2S_, wm_H2_, wm_CH4_, wm_CO_ = B
+        elif models.loc["insolubles","option"] == "yes" and models.loc["H2S_m","option"] == "no":
+            print("not possible")
+        mbX, mbY, mbZ, wt_g_O, wt_g_C, wt_g_H, wt_g_S = C
+        wt_g, wt_O_, wt_C_, wt_H_, wt_S_ = D
+    elif system == "CHOXFe":
+        if models.loc["insolubles","option"] == "no":
+            print("Not working yet")
+        elif models.loc["insolubles","option"] == "yes" :
+            A,B,C,D = eq_CHOXFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species) # SHOFe system
+            xg_O2_, xg_CO_, xg_X_ = A
+            guessx, guessy, guessz = xg_O2_, xg_CO_, xg_X_
+            xg_O2__, xg_H2_, xg_X__, xg_H2O_, xg_CO__, xg_CO2_, xg_CH4_, Xg_t, xm_H2O_, xm_CO2_, wm_X_, Xm_t, Xm_t_ox, Fe32, Fe3T, wm_H2O_, wm_CO2_, wm_H2_, wm_CH4_, wm_CO_ = B
+        mbX, mbY, mbZ, wt_g_O, wt_g_C, wt_g_H, wt_g_X = C
+        wt_g, wt_O_, wt_C_, wt_H_, wt_X_ = D
+    elif system == "SCHOXFe":
+        if models.loc["insolubles","option"] == "no" and models.loc["H2S_m","option"] == "no":
+            print("cannot do")
+        elif models.loc["insolubles","option"] == "yes" and models.loc["H2S_m","option"] == "yes":
+            xg_O2_,xg_CO_,xg_S2_,xg_X_,xg_H2_,xg_H2O_,xg_CO2_,xg_OCS_,xg_SO2_,xg_H2S_,xg_CH4_,Xg_t,wm_CO2_,wm_CH4_,wm_CO_,wm_H2O_,wm_H2_,wm_SO3_,wm_S_,wm_H2S_,wm_ST_,wm_X_,xm_H2O_,xm_CO2_,Xm_t,Fe32,Fe3T,S62,S6T,wt_g = eq_SCHOXFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species) # SCHOXFe system
+            Xm_t_ox,mbX, mbY, mbZ, wt_g_O, wt_g_C, wt_g_H, wt_g_S, mbW, wt_g_X,wt_O_, wt_C_, wt_H_, wt_S_, wt_X_ = "","","","","","","","","","","","","","",""
+            
+    if system in ["HOFe","HOFe","CHOFe","CHOXFe","SHOFe","SCHOFe","SCHOXFe"]: # contains H
+        wm_H2Omol_, wm_OH_ = mg.wm_H2Omol_OH(PT,melt_wf,species,models)
+    if system in ["COFe","COXFe","CHOFe","CHOXFe","SCHOFe","SCHOXFe"]: # contains C
+        wm_CO2carb_, wm_CO2mol_ = mg.wm_CO32_CO2mol(PT,melt_wf,species,models)
+    
+    wm_S6p_ = (wm_SO3_/species.loc["SO3","M"])*species.loc["S","M"]
+
+    xg = {"xg_O2":xg_O2_, "xg_H2":xg_H2_, "xg_S2":xg_S2_, "xg_H2O":xg_H2O_, "xg_CO":xg_CO_, "xg_CO2":xg_CO2_, "xg_SO2":xg_SO2_, "xg_CH4":xg_CH4_, "xg_H2S":xg_H2S_, "xg_OCS":xg_OCS_, "xg_X":xg_X_, "Xg_t":Xg_t}
+    melt = {"xm_H2O":xm_H2O_, "xm_CO2":xm_CO2_, "Xm_t":Xm_t, "wm_H2O":wm_H2O_, "wm_H2Omol":wm_H2Omol_, "wm_OH":wm_OH_,"wm_H2":wm_H2_, "wm_CO2":wm_CO2_, "wm_CO2carb":wm_CO2carb_, "wm_CO2mol":wm_CO2mol_, "wm_CO":wm_CO_, "wm_CH4":wm_CH4_, "wm_S":wm_S_,"wm_S2m":wm_S_, "wm_SO3":wm_SO3_,"wm_S6p":wm_S6p_, "wm_H2S":wm_H2S_, "wm_ST":wm_ST_, "wm_X":wm_X_, "Fe32":Fe32, "Fe3T":Fe3T, "S62":S62, "S6T":S6T}
+    melt_and_gas = {"wt_g_O":wt_g_O, "wt_g_C":wt_g_C, "wt_g_H":wt_g_H, "wt_g_S":wt_g_S, "wt_g_X":wt_g_X, "wt_g":wt_g, "wt_O":wt_O_, "wt_C":wt_C_, "wt_H":wt_H_, "wt_S":wt_S_, "wt_X":wt_X_,}
+    guesses["guessx"] = guessx
+    guesses["guessy"] = guessy
+    guesses["guessz"] = guessz
+    guesses["guessw"] = guessw
+    return xg, melt, melt_and_gas, guesses
+
+
+#################################################
+### specitation of H and C at given P and fO2 ###
+#################################################
+
+def eq_C_melt(PT,melt_wf,species,models): # equilibrium partitioning of C in the melt in CO system
+    
+    wt_C = melt_wf['CT'] # weight fraction
+    K1 = mdv.KCOg(PT,models) 
+    K2 = mdv.C_CO3(PT,melt_wf,species,models) # mole fraction
+    K3 = (mdv.C_CO(PT,melt_wf,species,models))/1000000. # weight fraction
+    M_C = species.loc['C','M']
+    M_CO = species.loc['CO','M']
+    M_CO2 = species.loc['CO2','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    fO2 = mdv.f_O2(PT,melt_wf,species,models)
+    a = K3*M_C*(M_CO2 - M_m_)
+    b = K3*M_m_*M_C + K1*K2*fO2**0.5*M_CO*(M_C - M_CO2*wt_C + M_m_*wt_C)
+    c = -wt_C*K1*K2*fO2**0.5*M_CO*M_m_
+    xm_CO2_ = (-b + (b**2 - 4.*a*c)**0.5)/(2.*a) # mole fraction CO32-
+    wm_CO2_ = (xm_CO2_*M_CO2)/((xm_CO2_*M_CO2) + ((1.-xm_CO2_)*M_m_)) # weight fraction CO32- as CO2
+    wm_CO_ = ((wt_C - (wm_CO2_/M_CO2)*M_C)/M_C)*M_CO # weight fraction CO
+    check = M_C*((wm_CO2_/M_CO2)+(wm_CO_/M_CO))
+    result = {"xm_CO2":xm_CO2_, "wm_CO2":wm_CO2_, "wm_CO":wm_CO_}
+    return result
+
+def eq_H_melt(PT,melt_wf,species,models,nr_step,nr_tol): # equilibrium partitioning of H in the melt in HO system
+    if models.loc["Hspeciation","option"] != "none":
+        print("not possible yet")
+    wt_H = melt_wf['HT'] # weight fraction
+    K1 = mdv.KHOg(PT,models) 
+    K2 = mdv.C_H2O(PT,melt_wf,species,models) # mole fraction
+    K3 = mdv.C_H2(PT,melt_wf,species,models) # ppm
+    M_H = species.loc['H','M']
+    M_H2 = species.loc['H2','M']
+    M_H2O = species.loc['H2O','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    fO2 = mdv.f_O2(PT,melt_wf,species,models)
+    X = ((K1*K2)/K3)*fO2**0.5 # xH2O**2/wH2 with H2O in mole fraction and H2 in ppm
+    Y = X/(X+1.) # xH2O**2/(xH2O**2+wH2) with H2O in mole fration and H2 in ppm 
+    a = Y*M_H2O - Y*M_m_ - M_H2O + M_m_
+    b = (Y - 1.)*M_m_
+    c = 1000000.*Y*(wt_H*M_H2O - wt_H*M_m_ - 2.*M_H)
+    d = 1000000.*Y*wt_H*M_m_
+    constants = [a, b, c, d]
+    def f(x, constants):
+        return a*x**3 + b*x**2 + c*x + d
+    def df(x, constants):
+        return 3.*a*x**2 + 2.*b*x + c
+    def dx(x, constants):
+        f_ = f(x, constants)
+        result =(abs(0-f_))
+        return result
+    x0 = mg.xm_H2OT_so(melt_wf,species)    
+    delta1 = dx(x0, constants)
+    while delta1 > nr_tol:
+        f_ = f(x0, constants)
+        df_ = df(x0, constants)
+        x0 = x0 - nr_step*(f_/df_)
+        delta1 = dx(x0, constants)
+    xm_H2O_ = x0        
+    wm_H2O_ = (xm_H2O_*M_H2O)/(xm_H2O_*M_H2O + (1.-xm_H2O_)*M_m_) # weight fraction H2O
+    wm_H2_ = wt_H - ((wm_H2O_/M_H2O)*(2*M_H)) # weight fraction H2
+    result = {"xm_H2O":xm_H2O_, "wm_H2O":wm_H2O_, "wm_H2":wm_H2_}
+    return result
+
+def eq_S_melt(PT,melt_wf,species,models):
+    S6p_ST = mg.S6ST(PT,melt_wf,species,models)
+    S2m_ST = 1. - S6p_ST
+    wm_S2m_ = S2m_ST*wt_S
+    wm_S6p_ = S6p_ST*wt_S
+    result = {"wm_S2m":wm_S2m_, "wm_S6p":wm_S6p}
+    return result
+    
+def eq_CH_melt(PT,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_C = melt_wf['CT']
+    wt_H = melt_wf['HT']
+    fO2 = mdv.f_O2(PT,melt_wf,species,models)
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KCOg(PT,models)
+    K3_ = mdv.KCOHg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models) # mole fraction
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models) # mole fraction
+    K6_ = mdv.C_H2(PT,melt_wf,species,models) # ppm
+    K7_ = mdv.C_CO(PT,melt_wf,species,models) # ppm
+    K8_ = mdv.C_CH4(PT,melt_wf,species,models) # ppm
+   
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_CO = species.loc['CO','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    
+    constants = [wt_C, wt_H, K1_, K2_, K3_, K4_, K5_, K6_, K7_, K8_, M_C, M_H, M_CO, M_CO2, M_H2, M_H2O, M_CH4, M_m_, fO2]
+    
+    def mg_CH(xm_CO2_,xm_H2O_):
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t # weight fraction
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t # weight fraction
+        fH2O = (xm_H2O_**2.)/K4_
+        fCO2 = xm_CO2_/K5_
+        fH2 = fH2O/(K1_*fO2**0.5)
+        wm_H2_ = (fH2*K6_)/1000000. # weight fraction
+        fCO = fCO2/(K2_*fO2**0.5)
+        wm_CO_ = (fCO*K7_)/1000000. # weight fraction
+        fCH4 = (fCO2*fH2O**2.)/(K3_*fO2**2.)
+        wm_CH4_ = (fCH4*K8_)/1000000. # weight fraction
+        return Xm_t, wm_H2O_, wm_CO2_, wm_H2_, wm_CO_, wm_CH4_
+    
+    def f_CH(xm_CO2_,xm_H2O_):
+        Xm_t, wm_H2O_, wm_CO2_, wm_H2_, wm_CO_, wm_CH4_ = mg_CH(xm_CO2_,xm_H2O_)
+        wt_m_C = M_C*((wm_CO2_/M_CO2) + (wm_CO_/M_CO) + (wm_CH4_/M_CH4))
+        wt_m_H = M_H*(2.*(wm_H2O_/M_H2O) + 2.*(wm_H2_/M_H2) + 4.*(wm_CH4_/M_CH4))
+        mbC = (wt_C - wt_m_C)
+        mbH = (wt_H - wt_m_H)
+        return mbC, mbH, wt_m_C, wt_m_H, 0.
+    
+    def df_CH(xm_CO2_,xm_H2O_,constants):
+        dmbC_C = -M_C*(xm_CO2_*(-M_CO2 + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 1/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0)) + 1.0e-6*K8_*fO2**(-2.0)*(xm_H2O_**2.0/K4_)**2.0/(K3_*K5_*M_CH4) + 1.0e-6*K7_*fO2**(-0.5)/(K2_*K5_*M_CO))
+        dmbC_H = -M_C*(xm_CO2_*(-M_H2O + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 4.0e-6*K8_*fO2**(-2.0)*xm_CO2_*xm_H2O_**(-1.0)*(xm_H2O_**2.0/K4_)**2.0/(K3_*K5_*M_CH4))
+        dmbH_C = -M_H*(2.0*xm_H2O_*(-M_CO2 + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 4.0e-6*K8_*fO2**(-2.0)*(xm_H2O_**2.0/K4_)**2.0/(K3_*K5_*M_CH4))
+        dmbH_H = -M_H*(2.0*xm_H2O_*(-M_H2O + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 2.0/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0)) + 1.6e-5*K8_*fO2**(-2.0)*xm_CO2_*xm_H2O_**(-1.0)*(xm_H2O_**2.0/K4_)**2.0/(K3_*K5_*M_CH4) + 4.0e-6*K6_*fO2**(-0.5)*xm_H2O_**1.0/(K1_*K4_*M_H2))        
+        return dmbC_C, dmbC_H, dmbH_C, dmbH_H
+    
+    xm_CO2_,xm_H2O_ = jac_newton(guessx,guessy,constants,f_CH,df_CH,nr_step,nr_tol)
+    results1 = mg_CH(xm_CO2_,xm_H2O_)
+    results2 = f_CH(xm_CO2_,xm_H2O_)
+    return xm_CO2_,xm_H2O_, results1, results2
+
+def eq_HS_melt(PT,melt_wf,species,models,nr_step,nr_tol): # not sure this is right?
+    wt_S = melt_wf['ST']
+    wt_H = melt_wf['HT']
+    fO2 = mdv.f_O2(PT,melt_wf,species,models)
+    
+    # equilibrium constants
+    K1_ = mdv.KHOSg(PT,models)
+    K2_ = mdv.C_H2O(PT,melt_wf,species,models) # mole fraction
+    K3_ = mdv.C_S(PT,melt_wf,species,models)/1000000. # weight fraction
+    K4_ = mdv.C_SO4(PT,melt_wf,species,models)/1000000. # weight fraction
+    K5_ = mdv.C_H2S(PT,melt_wf,species,models)/1000000. # weight fraction
+    K6_ = mdv.KHOg(PT,models) 
+    K7_ = mdv.C_H2(PT,melt_wf,species,models)/1000000. # weight fraction
+   
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_S = species.loc['S','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2S = species.loc['H2S','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    
+    #constants = [wt_C, wt_H, K1_, K2_, K3_, K4_, K5_, K6_, K7_, K8_, M_C, M_H, M_CO, M_CO2, M_H2, M_H2O, M_CH4, M_m_, fO2]
+    
+    def dx(x):
+        f_ = f(x)
+        result =(abs(0-f_))
+        return result
+
+    def mg_HS(xm_H2O_):
+        Xm_t = xm_H2O_*M_H2O + (1.0-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t # weight fraction
+        fH2O = (xm_H2O_**2.)/K2_
+        fH2 = fH2O/(K6_*fO2**0.5)
+        if models.loc['insolubles','option'] == 'yes':
+            wm_H2_ = fH2*K7_ # weight fraction
+        else:
+            wm_H2_ = 0.
+        wm_S2m_ = wt_S/(1 + (K4_*fO2**2)/K3_ + (K1_*K5_*M_S*xm_H2O_**2)/(K2_*K3_*M_H2S)) # weight fraction
+        if models.loc['H2S_m','option'] == 'yes':
+            wm_H2S_ = (K1_*K5_*xm_H2O_**2*wm_S2m_)/(K2_*K3_) # weight fraction
+        else:
+            wm_H2S_ = 0.
+        wm_S6p_ = (K4_*fO2**2*wm_S2m_)/K3_ # weight fraction
+        return Xm_t, wm_H2O_, wm_H2_, wm_S2m_, wm_S6p_, wm_H2S_
+    
+    def f(xm_H2O_):
+        Xm_t, wm_H2O_, wm_H2_, wm_S2m_, wm_S6p_, wm_H2S_ = mg_HS(xm_H2O_)
+        result = wm_H2_ + ((2.*M_H*wm_H2S_)/M_H2S) + (2.*M_H*xm_H2O_)/(M_H2O*xm_H2O_ + (1 - xm_H2O_)*M_m_) - wt_H
+        return result
+    
+    def df(xm_H2O_):
+        result = -4*K1_**2*K5_**2*M_H*M_S*wt_S*xm_H2O_**3/(K2_**2*K3_**2*M_H2S**2*(K1_*K5_*M_S*xm_H2O_**2/(K2_*K3_*M_H2S) + 1 + K4_*fO2**2/K3_)**2) + 4*K1_*K5_*M_H*wt_S*xm_H2O_/(K2_*K3_*M_H2S*(K1_*K5_*M_S*xm_H2O_**2/(K2_*K3_*M_H2S) + 1 + K4_*fO2**2/K3_)) + 2*M_H*xm_H2O_*(-M_H2O + M_m_)/(M_H2O*xm_H2O_ + M_m_*(1 - xm_H2O_))**2 + 2*M_H/(M_H2O*xm_H2O_ + M_m_*(1 - xm_H2O_)) + 2*K7_*fO2**(-0.5)*xm_H2O_/(K2_*K6_) 
+        return result
+    
+    x0 = mg.xm_H2OT_so(melt_wf,species)    
+    delta1 = dx(x0)
+    while delta1 > nr_tol:
+        f_ = f(x0)
+        df_ = df(x0)
+        x0 = x0 - nr_step*(f_/df_)
+        delta1 = dx(x0)
+    xm_H2O_ = x0     
+    Xm_t, wm_H2O_, wm_H2_, wm_S2m_, wm_S6p_, wm_H2S_ = mg_HS(xm_H2O_)
+    result = {"xm_H2O":xm_H2O_, "wm_H2O":wm_H2O_, "wm_H2":wm_H2_, "wm_S2m":wm_S2m_, "wm_S6p":wm_S6p_, "wm_H2S":wm_H2S_}
+    return 
+
+def eq_CHS_melt(PT,melt_wf,species,models,nr_step,nr_tol,guesses):
+    wt_S = melt_wf['ST']
+    wt_H = melt_wf['HT']
+    wt_C = melt_wf['CT']
+    fO2 = mdv.f_O2(PT,melt_wf,species,models)
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    guessz = guesses["guessz"]
+    
+    # equilibrium constants
+    K1_ = mdv.KHOSg(PT,models)
+    K2_ = mdv.C_H2O(PT,melt_wf,species,models) # mole fraction
+    K3_ = mdv.C_S(PT,melt_wf,species,models)/1000000. # weight fraction
+    K4_ = mdv.C_SO4(PT,melt_wf,species,models)/1000000. # weight fraction
+    K5_ = mdv.C_H2S(PT,melt_wf,species,models)/1000000. # weight fraction
+    K6_ = mdv.KHOg(PT,models) 
+    K7_ = mdv.C_H2(PT,melt_wf,species,models)/1000000. # weight fraction
+    K8_ = mdv.KHOg(PT,models)
+    K9_ = mdv.KCOg(PT,models)
+    K10_ = mdv.KCOHg(PT,models)
+    K11_ = mdv.C_CO3(PT,melt_wf,species,models) # mole fraction
+    K12_ = mdv.C_CO(PT,melt_wf,species,models)/1000000. # weight fraction
+    K13_ = mdv.C_CH4(PT,melt_wf,species,models)/1000000. # weight fraction
+   
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_S = species.loc['S','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2S = species.loc['H2S','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    M_C = species.loc['C','M']
+    M_CO = species.loc['CO','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+
+    constants = [wt_C, wt_H, wt_S, K1_, K2_, K3_, K4_, K5_, K6_, K7_, K8_, K9_, K10_, K11_, K12_, K13_, M_C, M_H, M_S, M_CO, M_CO2, M_H2, M_H2O, M_CH4, M_m_, fO2]
+    
+    def dx(x):
+        f_ = f(x)
+        result =(abs(0-f_))
+        return result
+
+    def mg_CHS(xm_CO2_,xm_H2O_,wm_S2m_):
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t # weight fraction
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t # weight fraction
+        if models.loc["Hspeciation","option"] == "none":
+            fH2O = (xm_H2O_**2.)/K2_
+        elif models.loc["Hspeciation","option"] == "linear":
+            fH2O = xm_H2O_/K2_
+        fCO2 = xm_CO2_/K11_
+        if models.loc["insolubles","option"] == "yes":
+            fH2 = fH2O/(K6_*fO2**0.5)
+            wm_H2_ = fH2*K7_ # weight fraction
+            fCO = fCO2/(K9_*fO2**0.5)
+            wm_CO_ = fCO*K12_ # weight fraction
+            fCH4 = (fCO2*fH2O**2.)/(K10_*fO2**2.)
+            wm_CH4_ = fCH4*K13_ # weight fraction
+        else:
+            wm_H2_, wm_CO_,wm_CH4 = 0.,0.,0.
+        fS2 = (fO2*wm_S2m_**2.)/K3_**2.
+        if models.loc["H2S_m","option"] == "yes":
+            fH2S = (K1_*fS2**0.5*fH2O)/fO2**0.5
+            wm_H2S_ = fH2S*K5_ # weight fraction
+        else:
+            wm_H2S_ = 0.
+        wm_S6p_ = K4_*fS2**0.5*fO2**1.5 # weight fraction
+        return Xm_t, wm_H2O_, wm_H2_, wm_CO2_, wm_CO_, wm_CH4_, wm_S2m_, wm_S6p_, wm_H2S_
+    
+    def f_CHS(xm_CO2_,xm_H2O_,wm_S2m_):
+        Xm_t, wm_H2O_, wm_H2_, wm_CO2_, wm_CO_, wm_CH4_, wm_S2m_, wm_S6p_, wm_H2S_ = mg_CHS(xm_CO2_,xm_H2O_,wm_S2m_)
+        wt_m_C = M_C*((wm_CO2_/M_CO2) + (wm_CO_/M_CO) + (wm_CH4_/M_CH4))
+        wt_m_H = M_H*(2.*(wm_H2O_/M_H2O) + 2.*(wm_H2_/M_H2) + 4.*(wm_CH4_/M_CH4) + 2.*(wm_H2S_/M_H2S))
+        wt_m_S = M_S*((wm_S2m_/M_S) + (wm_S6p_/M_S) + (wm_H2S_/M_H2S))
+        wt_m_O = "na"
+        mbC = (wt_C - wt_m_C)
+        mbH = (wt_H - wt_m_H)
+        mbS = (wt_S - wt_m_S)
+        return mbC, mbH, mbS, wt_m_C, wt_m_H, wt_m_S, wt_m_O
+
+    def df_CHS(xm_CO2_,xm_H2O_,wm_S2m_,constants):
+        if models.loc["Hspeciation","option"] == "none":
+            dmbC_C = -M_C*(xm_CO2_*(-M_CO2 + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 1/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0)) + K12_*fO2**(-0.5)/(K11_*K9_*M_CO) + K13_*fO2**(-2.0)*(xm_H2O_**2.0/K2_)**2.0/(K10_*K11_*M_CH4))
+            dmbC_H = -M_C*(xm_CO2_*(-M_H2O + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 4.0*K13_*fO2**(-2.0)*xm_CO2_*xm_H2O_**(-1.0)*(xm_H2O_**2.0/K2_)**2.0/(K10_*K11_*M_CH4))
+            dmbC_S = 0.
+            dmbH_C = -M_H*(2.0*xm_H2O_*(-M_CO2 + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 4.0*K13_*fO2**(-2.0)*(xm_H2O_**2.0/K2_)**2.0/(K10_*K11_*M_CH4))
+            dmbH_H = -M_H*(4.0*K1_*K5_*fO2**(-0.5)*xm_H2O_**1.0*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/(K2_*M_H2S) + 2.0*xm_H2O_*(-M_H2O + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 2.0/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0)) + 4.0*K7_*fO2**(-0.5)*xm_H2O_**1.0/(K2_*K6_*M_H2) + 16.0*K13_*fO2**(-2.0)*xm_CO2_*xm_H2O_**(-1.0)*(xm_H2O_**2.0/K2_)**2.0/(K10_*K11_*M_CH4))
+            dmbH_S = -2.0*K1_*K5_*M_H*fO2**(-0.5)*wm_S2m_**(-1.0)*xm_H2O_**2.0*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/(K2_*M_H2S)
+            dmbS_C = 0.
+            dmbS_H = -2.0*K1_*K5_*M_S*fO2**(-0.5)*xm_H2O_**1.0*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/(K2_*M_H2S)
+            dmbS_S = -M_S*(1.0*K1_*K5_*fO2**(-0.5)*wm_S2m_**(-1.0)*xm_H2O_**2.0*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/(K2_*M_H2S) + 1.0*K4_*fO2**1.5*wm_S2m_**(-1.0)*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/M_S + 1/M_S)
+        elif models.loc["Hspeciation","option"] == "linear":
+            dmbC_C = -M_C*(xm_CO2_*(-M_CO2 + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 1/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0)) + K12_*fO2**(-0.5)/(K11_*K9_*M_CO) + K13_*fO2**(-2.0)*(xm_H2O_/K2_)**2.0/(K10_*K11_*M_CH4))
+            dmbC_H = -M_C*(xm_CO2_*(-M_H2O + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 2.0*K13_*fO2**(-2.0)*xm_CO2_*(xm_H2O_/K2_)**2.0/(K10_*K11_*M_CH4*xm_H2O_))
+            dmbC_S = 0.
+            dmbH_C = -M_H*(2.0*xm_H2O_*(-M_CO2 + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 4.0*K13_*fO2**(-2.0)*(xm_H2O_/K2_)**2.0/(K10_*K11_*M_CH4))
+            dmbH_H = -M_H*(2.0*K1_*K5_*fO2**(-0.5)*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/(K2_*M_H2S) + 2.0*xm_H2O_*(-M_H2O + M_m_)/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0))**2 + 2.0/(M_CO2*xm_CO2_ + M_H2O*xm_H2O_ + M_m_*(-xm_CO2_ - xm_H2O_ + 1.0)) + 2.0*K7_*fO2**(-0.5)/(K2_*K6_*M_H2) + 8.0*K13_*fO2**(-2.0)*xm_CO2_*(xm_H2O_/K2_)**2.0/(K10_*K11_*M_CH4*xm_H2O_))
+            dmbH_S = -2.0*K1_*K5_*M_H*fO2**(-0.5)*wm_S2m_**(-1.0)*xm_H2O_*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/(K2_*M_H2S)
+            dmbS_C = 0.
+            dmbS_H = -K1_*K5_*M_S*fO2**(-0.5)*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/(K2_*M_H2S)
+            dmbS_S = -M_S*(1.0*K1_*K5_*fO2**(-0.5)*wm_S2m_**(-1.0)*xm_H2O_*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/(K2_*M_H2S) + 1.0*K4_*fO2**1.5*wm_S2m_**(-1.0)*(K3_**(-2.0)*fO2*wm_S2m_**2.0)**0.5/M_S + 1/M_S)
+        return dmbC_C, dmbC_H, dmbC_S, dmbH_C, dmbH_H, dmbH_S, dmbS_C, dmbS_H, dmbS_S
+    
+    xm_CO2_,xm_H2O_,wm_S2m_ = jac_newton3(guessx,guessy,guessz,constants,f_CHS,df_CHS,nr_step,nr_tol)
+    results1 = mg_CHS(xm_CO2_,xm_H2O_,wm_S2m_)
+    results2 = f_CHS(xm_CO2_,xm_H2O_,wm_S2m_)
+    return xm_CO2_,xm_H2O_,wm_S2m_, results1, results2
+
+def melt_speciation(PT,melt_wf,species,models,nr_step,nr_tol):
+    system = set_system(melt_wf,models)
+    wt_C = melt_wf['CT']
+    wt_H = melt_wf['HT']
+    wt_S = melt_wf['ST']
+    M_H = species.loc['H','M']
+    M_S = species.loc['S','M']
+    M_C = species.loc['C','M']
+    M_CO = species.loc['CO','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_H2S = species.loc['H2S','M']
+    
+    if system in ["COFe","COXFe","SOFe","SCOFe"]: # no H
+        wm_CH4_, wm_H2S_, xm_H2O_, wm_H2O_, wm_H2_ = 0.,0.,0.,0.,0.
+    if system in ["HOFe","HOXFe","SOFe","SHOFe"]: # no C
+        wm_CH4_, xm_CO2_, wm_CO2_, wm_CO_ = 0.,0.,0.,0.
+    if system in ["COFe","COXFe","HOFe","HOXFe","CHOFe","CHOXFe"]: # no S
+        wm_H2S_, wm_S2m_, wm_S6p_ = 0.,0.,0.
+    if system in ["COFe","SOFe","SCOFe","HOFe","CHOFe","SHOFe"]: # no X
+        wm_X_ = 0.
+    
+    if models.loc['insolubles','option'] == 'no':
+        wm_CO_, wm_CH4_, wm_H2_ = 0., 0., 0.
+    if models.loc['H2S_m','option'] == 'no':
+        wm_H2S_ = 0.
+    
+    if system in ["HOFe","HOXFe"]:
+        if models.loc['insolubles','option'] == 'yes':
+            xm_H2O_, wm_H2O_, wm_H2_ = eq_H_melt(PT,melt_wf,setup,models,nr_step,nr_tol)
+        else:
+            wm_H2O_, xm_H2O_ = melt_wf["H2OT"], mg.xm_H2O_so(melt_wf,species)
+    elif system in ["COFe","COXFe"]:
+        if models.loc['insolubles','option'] == 'yes':    
+            xm_CO2_, wm_CO2_, wm_CO_ = eq_C_melt(PT,melt_wf,species,models)
+        else:
+            wm_CO2_, xm_CO2_ = melt_wf["CO2"], mg.xm_CO2_so(melt_wf,species)
+    elif system == "SOFe":
+        wm_S2m_, wm_S6p = eq_S_melt(PT,melt_wf,species,models)
+    elif system in ["CHOFe","CHOXFe"]:
+        if models.loc['insolubles','option'] == 'yes':    
+            guesses = {"guessx":mg.xm_CO2_so(melt_wf,species), "guessy":mg.xm_H2OT_so(melt_wf,species)}
+            xm_CO2_,xm_H2O_, A, B = eq_CH_melt(PT,melt_wf,species,models,nr_step,nr_tol,guesses)
+            Xm_t, wm_H2O_, wm_CO2_, wm_H2_, wm_CO_, wm_CH4_ = A
+        else:
+            wm_H2O_, xm_H2O_ = melt_wf["H2OT"], mg.xm_H2O_so(melt_wf,species)
+            wm_CO2_, xm_CO2_ = melt_wf["CO2"], mg.xm_CO2_so(melt_wf,species)
+    elif system == "SHOFe":
+        xm_H2O_, wm_H2O_, wm_H2_, wm_S2m_, wm_S6p_, wm_H2S_ = eq_HS_melt(PT,melt_wf,species,models,nr_step,nr_tol)
+    elif system == "SCOFe":
+        if models.loc['insolubles','option'] == 'yes':    
+            xm_CO2_, wm_CO2_, wm_CO_ = eq_C_melt(PT,melt_wf,setup,models)
+        else:
+            wm_CO2_, xm_CO2_ = melt_wf["CO2"], mg.xm_CO2_so(melt_wf,species)
+        wm_S2m_, wm_S6p = eq_S_melt(PT,melt_wf,species,models)        
+    elif system in ["SCHOFe","SCHOXFe"]:
+        guesses = {"guessx":mg.xm_CO2_so(melt_wf,species),"guessy":mg.xm_H2OT_so(melt_wf,species),"guessz":wt_S}
+        xm_CO2_,xm_H2O_,wm_S2m_, A, B = eq_CHS_melt(PT,melt_wf,species,models,nr_step,nr_tol,guesses)
+        Xm_t, wm_H2O_, wm_H2_, wm_CO2_, wm_CO_, wm_CH4_, wm_S2m_, wm_S6p_, wm_H2S_ = A
+    
+    if system in ["HOFe","HOFe","CHOFe","CHOXFe","SHOFe","SCHOFe","SCHOXFe"]: # contains H
+        wm_H2Omol_, wm_OH_ = mg.wm_H2Omol_OH(PT,melt_wf,species,models)
+    if system in ["COFe","COXFe","CHOFe","CHOXFe","SCHOFe","SCHOXFe"]: # contains C
+        wm_CO2carb_, wm_CO2mol_ = mg.wm_CO32_CO2mol(PT,melt_wf,species,models)
+    
+    wm_SO3_ = (wm_S6p_*species.loc["SO3","M"])/species.loc["S","M"]
+
+    conc = {"xm_H2O":xm_H2O_, "wm_H2O":wm_H2O_, "wm_H2Omol":wm_H2Omol_, "wm_OH":wm_OH_, "xm_CO2":xm_CO2_, "wm_CO2":wm_CO2_, "wm_CO2carb":wm_CO2carb_,"wm_CO2mol":wm_CO2mol_,"wm_H2":wm_H2_, "wm_CO":wm_CO_, "wm_CH4":wm_CH4_, "wm_H2S":wm_H2S_, "wm_S2m":wm_S2m_, "wm_S6p":wm_S6p_, "wm_SO3":wm_SO3_,"ST": wt_S}
+    return conc
+
+def eq_SOFe_melt(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses): # equilibrium between S and Fe in the melt
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_S = bulk_wf['S']
+    wt_Fe = bulk_wf['Fe']
+    wt_H = bulk_wf['H']
+    wt_C = bulk_wf['C']
+    guess = guesses["guessx"]
+    
+    # equilibrium constants
+    K2_ = mdv.C_S(PT,melt_wf,species,models)/1000000.
+    K3_ = mdv.C_SO4(PT,melt_wf,species,models)/1000000.
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+    
+    # molecular masses
+    M_S = species.loc['S','M']
+    M_O = species.loc['O','M']
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_FeO = species.loc['FeO','M']
+    M_m_ = mg.M_m_ox(melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_S, wt_Fe, wt_H, wt_C, K2_, K3_, KD1_, KD2, y, M_S, M_O, M_Fe, M_O2, M_FeO, M_FeO15, M_m_]
+     
+    def mg_SOFe(fO2):
+        Fe32 = ((KD1_*fO2**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*(fO2**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*(fO2**(0.5*y)))
+        Fe3T = Fe32/(1+Fe32)
+        S62 = (K3_/K2_)*fO2**2.
+        S6T = S62/(1+S62)
+        return Fe32, Fe3T, S62, S6T
+    
+    def mb_SOFe(fO2):
+        return "", '', ''
+    
+    def f_SOFe(fO2):
+        Fe32, Fe3T, S62, S6T = mg_SOFe(fO2)
+        mb = wt_O - (((wt_H/M_H)/2.)*M_O) - ((wt_C/M_C)*2.*M_O) - (M_O*((wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))) - (((S6T*wt_S)/M_S)*3.*M_O)
+        return mb,0.,0.
+    
+    def df_SOFe(fO2,constants):
+        result = -wt_Fe*(-0.75*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y*(1.0 - 2.0*y)*(KD1_*fO2**0.25 + 2.0*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y)/(fO2*(KD1_**(2.0*y)*KD2*fO2**(0.5*y)*(1.0 - 2.0*y) + 1.0)**2) + 1.5*(0.25*KD1_*fO2**(-0.75) + 1.0*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y**2/fO2)/(KD1_**(2.0*y)*KD2*fO2**(0.5*y)*(1.0 - 2.0*y) + 1.0))/(M_Fe*((KD1_*fO2**0.25 + 2.0*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y)/(KD1_**(2.0*y)*KD2*fO2**(0.5*y)*(1.0 - 2.0*y) + 1.0) + 1.0)) - wt_Fe*(1.5*(KD1_*fO2**0.25 + 2.0*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y)/(KD1_**(2.0*y)*KD2*fO2**(0.5*y)*(1.0 - 2.0*y) + 1.0) + 1.0)*(0.5*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y*(1.0 - 2.0*y)*(KD1_*fO2**0.25 + 2.0*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y)/(fO2*(KD1_**(2.0*y)*KD2*fO2**(0.5*y)*(1.0 - 2.0*y) + 1.0)**2) - (0.25*KD1_*fO2**(-0.75) + 1.0*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y**2/fO2)/(KD1_**(2.0*y)*KD2*fO2**(0.5*y)*(1.0 - 2.0*y) + 1.0))/(M_Fe*((KD1_*fO2**0.25 + 2.0*KD1_**(2.0*y)*KD2*fO2**(0.5*y)*y)/(KD1_**(2.0*y)*KD2*fO2**(0.5*y)*(1.0 - 2.0*y) + 1.0) + 1.0)**2) - 6.0*K3_*M_O*fO2**1.0*wt_S/(K2_*M_S*(1 + K3_*fO2**2.0/K2_)) + 6.0*K3_**2*M_O*fO2**3.0*wt_S/(K2_**2*M_S*(1 + K3_*fO2**2.0/K2_)**2)
+        return result
+    
+    fO2_ = newton_raphson(guessx,constants,nr_tol,nr_step,f_SOFe,df_SOFe)
+    result1 = mg_SOFe(fO2_)
+    result2 = f_SOFe(fO2_)
+    result3 = mb_SOFe(fO2_)
+    #print(wt_S, wt_O, xg_O2_, result1, result2, result3)
+    return fO2_, result1, result2, result3
+    
+##############
+### solver ###
+##############
+
+def test_f(x,y):
+    eq1 = x**2 + y**3 + 7*x*y
+    eq2 = x + 2*y**2 + 3*x*y
+    return eq1, eq2,0,0,0
+
+def test_df(x,y):
+    eq1_x = 2*x + 7*y
+    eq1_y = 3*y**2 + 7*x
+    eq2_x = 1 + 3*y
+    eq2_y = 4*y + 3*x
+    return eq1_x, eq1_y, eq2_x, eq2_y
+
+def test3_f(x,y,z):
+    eq1 = x**2 + y**3 + 7*x*y + x*z
+    eq2 = x + 2*y**2 + 3*x*y + x*z**3
+    eq3 = x + y + z + 3*z**2
+    return eq1, eq2, eq3,0,0,0,0
+
+def test3_df(x,y,z):
+    eq1_x = 2*x + 7*y + z
+    eq1_y = 3*y**2 + 7*x
+    eq1_z = x
+    eq2_x = 1 + 3*y + z**3
+    eq2_y = 4*y + 3*x
+    eq2_z = 3*x*z**2
+    eq3_x = 1
+    eq3_y = 1
+    eq3_z = 1 + 3*z
+    return eq1_x, eq1_y, eq1_z, eq2_x, eq2_y, eq2_z, eq3_x, eq3_y, eq3_z
+
+def newton_raphson(x0,constants,e1,step,eqs,deriv):
+    # create results table
+    results = pd.DataFrame([["guessx","diff","step"]])  
+    results.to_csv('results_newtraph.csv', index=False, header=False)
+    
+    def dx(x,eqs):
+        f_,wtg1,wtg2 = eqs(x)
+        result =(abs(0-f_))
+        return result
+    
+    delta1 = dx(x0,eqs)
+    
+    results1 = pd.DataFrame([[x0,delta1,step]])
+    n = 0.
+    results = pd.concat([results, results1], ignore_index=True)
+
+    while delta1 > e1:
+        while x0 < 0.:
+            n = n+1.
+            results1 = pd.DataFrame([[x0,delta1,step]]) 
+            results = pd.concat([results, results1], ignore_index=True)
+            if(i % 50==0):
+                results.to_csv('results_newtraph.csv', index=False, header=False)     
+            step = step/10.
+            x0 = x0 - step*(f_/df_)
+        n = n+1.
+        f_,wtg1,wtg2 = eqs(x0)
+        df_ = deriv(x0,constants)
+        x0 = x0 - step*(f_/df_)
+        delta1 = dx(x0,eqs)
+        results1 = pd.DataFrame([[x0,delta1,step]]) 
+        results = pd.concat([results, results1], ignore_index=True)
+        if(n % 50==0):
+            results.to_csv('results_newtraph.csv', index=False, header=False)     
+    return x0        
+
+#jac_newton(1,1,test_f,test_df,1)
+
+def jac_newton(x0,y0,constants,eqs,deriv,step,tol,maxiter=1000):
+
+    # create results table
+    results = pd.DataFrame([["guessx","guessy","diff1","diff2","step"]])  
+    diff1, diff2, wtg1,wtg2,wtg3 = eqs(x0,y0)
+    results1 = pd.DataFrame([[x0,y0,diff1,diff2,step]]) 
+    results = pd.concat([results, results1], ignore_index=True)
+    n = 0.
+
+    def F(eqs,x,y):
+        a = eqs(x,y)
+        return np.array([a[0],a[1]])
+    
+    def x2jac(step,deriv,eqs,guessx,guessy):
+        eq1_x, eq1_y, eq2_x, eq2_y = deriv
+        Func = F(eqs,guessx,guessy)
+        J = np.array([[eq1_x, eq1_y],[eq2_x, eq2_y]])
+        det = J[0][0]*J[1][1] - J[0][1]*J[1][0]
+        inv_J = (1/det)*np.array(([J[-1][-1],-(J[0][-1])],[-(J[-1][0]),J[0][0]]), dtype=object)
+        #inv_J = np.linalg.inv(J)
+        new_guess = np.array([guessx, guessy], dtype=object) - step*np.dot(inv_J, Func)
+        #new_guess = np.array([guessx,guessy]) - step*np.dot(inv_J,Func)
+        return new_guess[0], new_guess[-1], J
+    
+    for iter in range(maxiter):
+        n = n+1.
+        deriv_ = deriv(x0,y0,constants)
+        guessx, guessy, J = x2jac(step,deriv_,eqs,x0, y0)
+        while guessx < 0.0 or guessy < 0.0:
+            step = step/10.
+            guessx, guessy, J = x2jac(step,deriv_,eqs,x0,y0)
+        #print(guessx,guessy)
+        #print(guessx,guessy,diff1,diff2,wtg1,wtg2,wtg3)
+        #if (abs(x0 - guessx)/x0)*100 < tol and (abs(y0-guessy)/y0)*100 < tol: tol = 1e-5
+        diff1, diff2, wtg1,wtg2,wtg3 = eqs(guessx,guessy)
+        if abs(diff1) < tol and abs(diff2) < tol:
+            return guessx, guessy
+        elif np.isnan(float(guessx)) or np.isnan(float(guessy)):
+            print("nan encountered")
+        x0 = guessx
+        y0 = guessy
+        results1 = pd.DataFrame([[guessx, guessy,diff1,diff2,step]])
+        results = pd.concat([results, results1], ignore_index=True)
+        if(n % 50==0):
+            results.to_csv('results_jacnewton2.csv', index=False, header=False) 
+
+def jac_newton3(x0,y0,z0,constants,eqs,deriv,step,tol,maxiter=1000):
+
+# create results table
+    results = pd.DataFrame([["guessx","guessy","guessz","diff1","diff2","diff3","step"]])  
+    diff1, diff2, diff3, wtg1,wtg2,wtg3,wtg4 = eqs(x0,y0,z0)
+    results1 = pd.DataFrame([[x0,y0,z0,diff1,diff2,diff3,step]]) 
+    results = pd.concat([results, results1], ignore_index=True)
+    n = 0.
+
+    def F(eqs,x,y,z):
+        a = eqs(x,y,z)
+        return np.array([a[0],a[1],a[2]])
+    
+    def x3jac(step,deriv,eqs,guessx,guessy,guessz,constants):
+        eq1_x, eq1_y, eq1_z, eq2_x, eq2_y, eq2_z, eq3_x, eq3_y, eq3_z = deriv
+        Func = F(eqs,guessx,guessy,guessz)
+        J = np.array([[eq1_x, eq1_y, eq1_z],[eq2_x, eq2_y, eq2_z],[eq3_x, eq3_y, eq3_z]])
+        m1, m2, m3, m4, m5, m6, m7, m8, m9 = J.ravel()
+        determinant = m1*m5*m9 + m4*m8*m3 + m7*m2*m6 - m1*m6*m8 - m3*m5*m7 - m2*m4*m9
+        inv_jac = np.array([[m5*m9-m6*m8, m3*m8-m2*m9, m2*m6-m3*m5],
+                        [m6*m7-m4*m9, m1*m9-m3*m7, m3*m4-m1*m6],
+                        [m4*m8-m5*m7, m2*m7-m1*m8, m1*m5-m2*m4]])/determinant
+        dot = np.dot(inv_jac, Func)  # To get the arrays as 2 3x1 columns
+        #inv_J = np.linalg.inv(J)
+        new_guess = np.array([guessx, guessy, guessz]) - step*dot  # Returns a 3x1 array of guessx, guessy, guessz
+        #new_guess = np.array([guessx,guessy]) - step*np.dot(inv_J,Func)
+        return new_guess[0], new_guess[1], new_guess[2], J  # guessx, guessy, guessz, Jacobian
+    
+    x00, y00, z00 = x0, y0, z0
+    step0 = step
+        
+    for iter in range(maxiter):
+        n = n+1.
+        deriv_ = deriv(x0,y0,z0,constants)
+        guessx, guessy, guessz, J = x3jac(step,deriv_,eqs,x0,y0,z0,constants)
+        while guessx < 0.0 or guessy < 0.0 or guessz < 0.0:
+            step = step/10.
+            guessx, guessy, guessz, J = x3jac(step,deriv_,eqs,x0,y0,z0,constants)
+        diff1, diff2, diff3, wtg1,wtg2,wtg3,wtg4 = eqs(guessx,guessy,guessz)
+        if abs(diff1) < tol and abs(diff2) < tol and abs(diff3) < tol:
+            return guessx, guessy, guessz
+        elif np.isnan(float(guessx)) or np.isnan(float(guessy)) or np.isnan(float(guessz)):
+            print("nan encountered")
+        x0 = guessx
+        y0 = guessy
+        z0 = guessz
+        results1 = pd.DataFrame([[guessx, guessy,guessz,diff1,diff2,diff3,step]])
+        results = pd.concat([results, results1], ignore_index=True)
+        if(n % 50==0):
+            results.to_csv('results_jacnewton3.csv', index=False, header=False)
+    
+    step = step0/10.
+    x0, y0, z0 = x00, y00, z00
+    for iter in range(maxiter):
+        deriv_ = deriv(x0,y0,z0,constants)
+        guessx, guessy, guessz, J = x3jac(step,deriv_,eqs,x0,y0,z0,constants)
+        while guessx < 0.0 or guessy < 0.0 or guessz < 0.0:
+            step = step/10.
+            guessx, guessy, guessz, J = x3jac(step,deriv_,eqs,x0,y0,z0,constants)
+        diff1, diff2, diff3, wtg1,wtg2,wtg3,wtg4 = eqs(guessx,guessy,guessz)
+        if abs(diff1) < tol and abs(diff2) < tol and abs(diff3) < tol:
+            return guessx, guessy, guessz
+        elif np.isnan(float(guessx)) or np.isnan(float(guessy)) or np.isnan(float(guessz)):
+            print("nan encountered")
+        x0 = guessx
+        y0 = guessy
+        z0 = guessz
+        results1 = pd.DataFrame([[guessx, guessy,guessz,diff1,diff2,diff3,step]])
+        results = pd.concat([results, results1], ignore_index=True)
+        results.to_csv('results_jacnewton3.csv', index=False, header=False)    
+             
+############        
+### COFe ###
+############
+
+def eq_COFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_C = bulk_wf['C']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    
+    # equilibrium constants
+    K1_ = mdv.KCOg(PT,models)
+    K2_ = mdv.C_CO3(PT,melt_wf,models)
+    K3_ = (mdv.C_CO(PT,melt_wf,models))/1000000.
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,models)
+    
+    # fugacity coefficients
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO_ = mdv.y_CO(PT,species,models)
+    
+    # molecular masses
+    M_C = species.loc['C','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_CO2 = species.loc['CO2','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    
+    constants = [P, wt_O, wt_C, wt_Fe, K1_, K2_, K3_, KD1_, KD2, y, y_CO2_, y_O2_, y_CO_, M_C, M_O, M_Fe, M_O2, M_CO, M_CO2, M_FeO, M_FeO15, M_m_]
+     
+    def mg_COFe(xg_O2_):
+        xg_CO2_ = (1.0-xg_O2_)/(1.0 + (y_CO2_/(K1_*y_CO_*(y_O2_*xg_O2_*P)**0.5)))
+        xg_CO_ = (y_CO2_*xg_CO2_)/(K1_*y_CO_*(y_O2_*xg_O2_*P)**0.5)
+        xm_CO2_ = K2_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + (1.0-xm_CO2_)*M_m_
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1+Fe32)
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        if models.loc["insolubles","option"] == "yes":
+            wm_CO_ = K3_*y_CO_*xg_CO_*P
+        else:
+            wm_CO_ = 0.
+        return xg_CO2_, xg_CO_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_CO2_, wm_CO_
+    
+    def mb_COFe(xg_O2_):
+        xg_CO2_, xg_CO_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_CO2_, wm_CO_ = mg_COFe(xg_O2_)
+        diff,wt_g_O,wt_g_C = f_COFe(xg_O2_)
+        wt_g = (wt_g_O+wt_g_C)/2.
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_)/Xg_t) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO)))+(xm_CO2_/Xm_t) + (wm_CO_/M_CO))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_)/Xg_t)-(2.0*xm_CO2_/Xm_t) - (wm_CO_/M_CO)))+(2.0*xm_CO2_/Xm_t) + (wm_CO_/M_CO) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        return wt_g, wt_O_, wt_C_
+    
+    def f_COFe(xg_O2_):
+        xg_CO2_, xg_CO_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_CO2_, wm_CO_ = mg_COFe(xg_O2_)
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO))/(((xg_CO2_+xg_CO_)/Xg_t) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO))
+        wt_g_O = ((wt_O/M_O) - (2.0*xm_CO2_/Xm_t) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_)/Xg_t)-(2.0*xm_CO2_/Xm_t) - (wm_CO_/M_CO))
+        diff = wt_g_C - wt_g_O
+        return diff,wt_g_O,wt_g_C
+    
+    def df_COFe(xg_O2_,constants):
+        result = de.COFe_O2(xg_O2_,constants)
+        return result
+    
+    xg_O2_ = newton_raphson(guessx,constants,nr_tol,nr_step,f_COFe,df_COFe)
+    result1 = mg_COFe(xg_O2_)
+    result2 = f_COFe(xg_O2_)
+    result3 = mb_COFe(xg_O2_)
+    #print(wm_CO2,xg_O2,xg_CO,xg_CO2,F_,wt_g_C,wt_g_O)
+    return xg_O2_, result1, result2, result3
+
+
+############
+### HOFe ###
+############
+
+def eq_HOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_H = bulk_wf['H']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K3_ = mdv.C_H2(PT,melt_wf,species,models)/1000000.
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_H2 = species.loc['H2','M']
+    M_H2O = species.loc['H2O','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    
+    constants = [P, wt_O, wt_H, wt_Fe, K1_, K2_, K3_, KD1_, KD2, y, y_H2O_, y_O2_, y_H2_, M_H, M_O, M_Fe, M_O2, M_H2, M_H2O, M_FeO, M_FeO15, M_m_]
+     
+    def mg_HOFe(xg_O2_):
+        xg_H2O_ = (1.0-xg_O2_)/(1.0 + (y_H2O_/(K1_*y_H2_*y_O2_**0.5*xg_O2_**0.5*P**0.5)))
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xm_H2O_ = (K2_*y_H2O_*xg_H2O_*P)**0.5
+        Xm_t = xm_H2O_*M_H2O + (1.0-xm_H2O_)*M_m_
+        Xg_t = xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_O2_*M_O2
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        if models.loc["insolubles","option"] == "yes":
+            wm_H2_ = K3_*y_H2_*xg_H2_*P
+        else:
+            wm_H2_ = 0.
+        return xg_H2O_, xg_H2_, xm_H2O_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_H2_
+    
+    def mb_HOFe(xg_O2_):
+        xg_H2O_, xg_H2_, xm_H2O_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_H2_ = mg_HOFe(xg_O2_)
+        diff,wt_g_O,wt_g_H = f_HOFe(xg_O2_)
+        wt_g = (wt_g_O+wt_g_H)/2
+        wt_H_ = 2.0*M_H*((wt_g*(((xg_H2O_+xg_H2_)/Xg_t) - (xm_H2O_/Xm_t) - (wm_H2_/M_H2)))+(xm_H2O_/Xm_t) + (wm_H2_/M_H2))
+        wt_O_ = M_O*((wt_g*(((xg_H2O_ + 2.0*xg_O2_)/Xg_t)-(xm_H2O_/Xm_t)))+(xm_H2O_/Xm_t) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        return wt_g, wt_O_, wt_H_
+    
+    def f_HOFe(xg_O2_):
+        xg_H2O_, xg_H2_, xm_H2O_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_,wm_H2_ = mg_HOFe(xg_O2_)
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t) - (wm_H2_/M_H2))/(((xg_H2O_+xg_H2_)/Xg_t) - (xm_H2O_/Xm_t) - (wm_H2_/M_H2))
+        wt_g_O = ((wt_O/M_O) - (xm_H2O_/Xm_t) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((xg_H2O_ + 2.0*xg_O2_)/Xg_t)-(xm_H2O_/Xm_t))
+        diff = wt_g_H - wt_g_O
+        return diff,wt_g_O,wt_g_H
+    
+    def df_HOFe(xg_O2_,constants):
+        if models.loc["insolubles","option"] == "no":
+            result = de.HOFe_O2(xg_O2_,constants) 
+        else:
+            result = de.HOFe_O2_2(xg_O2_,constants) 
+        return result
+    
+    xg_O2_ = newton_raphson(guessx,constants,nr_tol,nr_step,f_HOFe,df_HOFe)
+    result1 = mg_HOFe(xg_O2_)
+    result2 = f_HOFe(xg_O2_)
+    result3 = mb_HOFe(xg_O2_)
+    return xg_O2_, result1, result2, result3
+
+
+####################
+### HOFe - Xenia ###
+####################
+
+def eq_HOFe_xenia(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_H = bulk_wf['H']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    
+    # equilibrium constants
+    K1_ = 1.0/(6.9617e-10) # H2O = H2 + 0.5O2
+    K2_ = gp.exp(-13.869+3890.0/T_K)# H2Og = H2Omol Zhang 1999 eq14 @1bar
+    K3_ = 0.368 # H2O + O = 2OH
+    K4a_ = mdv.C_H2_a()/100. # H2g = H2m, converted to weight fraction
+    K4b_ = mdv.C_H2_b() # power for H2g = H2m
+    K5_ = mdv.PT_KCterm(PT) # PT terms in K&C91
+   
+    # fugacity coefficients
+    y_H2O_ = 1.0 #y_H2O(P,T_K,ideal_gas)
+    y_O2_ = 1.0 #y_O2(P,T_K,ideal_gas)
+    y_H2_ = 1.0 #y_H2(P,T_K,ideal_gas)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_H2 = species.loc['H2','M']
+    M_H2O = species.loc['H2O','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m(melt_wf,species)
+    
+    constants = [P, wt_O, wt_H, wt_Fe, K1_, K2_, K3_, K4a_, K4b_, K5_, y_H2O_, y_O2_, y_H2_, M_H, M_O, M_Fe, M_O2, M_H2, M_H2O, M_FeO, M_FeO15, M_m_]
+     
+    def mg_HOFe(xg_O2_):
+        xg_H2O_ = (1.0-xg_O2_)/(1.0 + (y_H2O_/(K1_*y_H2_*y_O2_**0.5*xg_O2_**0.5*P**0.5)))
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xm_H2Omol_ = K2_*y_H2O_*xg_H2O_*P
+        a = 4.0
+        b = 2.0*xm_H2Omol_*(K3_ - 4.0)
+        c = xm_H2Omol_*(xm_H2Omol_*(4.0 - K3_) - K3_)
+        xm_H2OT_ = (-b + (b**2.0 - 4*a*c)**0.5)/(2.0*a)
+        xm_OH_ = 2.0*(xm_H2OT_ - xm_H2Omol_)
+        wm_H2_ = K4a_*(y_H2_*xg_H2_*P)**K4b_
+        Xm_t = xm_H2OT_*M_H2O + (1.0-xm_H2OT_)*M_m_
+        Xg_t = xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_O2_*M_O2
+        Fe32 = 2.0*gp.exp(0.196*gp.log(y_O2_*xg_O2_*P)+K5_)
+        Fe3T = Fe32/(1.0+Fe32)
+        wm_H2OT_ = (xm_H2OT_*M_H2O)/Xm_t
+        return xg_H2O_, xg_H2_, xm_H2Omol_, xm_OH_, xm_H2OT_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2OT_, wm_H2_
+    
+    def mb_HOFe(xg_O2_):
+        xg_H2O_, xg_H2_, xm_H2Omol_, xm_OH_, xm_H2OT_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2OT_, wm_H2_ = mg_HOFe(xg_O2_)
+        diff,wt_g_O,wt_g_H = f_HOFe(xg_O2_)
+        wt_g = (wt_g_O+wt_g_H)/2
+        wt_H_ = 2.0*M_H*((wt_g*(((xg_H2O_+xg_H2_)/Xg_t) - (xm_H2OT_/Xm_t) - (wm_H2_/M_H2)))+(xm_H2OT_/Xm_t) + (wm_H2_/M_H2))
+        wt_O_ = M_O*((wt_g*(((xg_H2O_ + 2.0*xg_O2_)/Xg_t)-(xm_H2OT_/Xm_t)))+(xm_H2OT_/Xm_t) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        return wt_g, wt_O_, wt_H_
+    
+    def f_HOFe(xg_O2_):
+        xg_H2O_, xg_H2_, xm_H2Omol_, xm_OH_, xm_H2OT_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2OT_, wm_H2_ = mg_HOFe(xg_O2_)
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2OT_/Xm_t) - (wm_H2_/M_H2))/(((xg_H2O_+xg_H2_)/Xg_t) - (xm_H2OT_/Xm_t) - (wm_H2_/M_H2))
+        wt_g_O = ((wt_O/M_O) - (xm_H2OT_/Xm_t) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((xg_H2O_ + 2.0*xg_O2_)/Xg_t)-(xm_H2OT_/Xm_t))
+        diff = wt_g_H - wt_g_O
+        return diff,wt_g_O,wt_g_H
+    
+    def df_HOFe(xg_O2_,constants):
+        result = de.HOFe_O2_xenia(xg_O2_,constants) 
+        return result
+    
+    xg_O2_ = newton_raphson(guessx,nr_tol,nr_step,f_HOFe,df_HOFe)
+    result1 = mg_HOFe(xg_O2_)
+    result2 = f_HOFe(xg_O2_)
+    result3 = mb_HOFe(xg_O2_)
+    #print(wt_H, wt_O, xg_O2_, result1, result2, result3)
+    return xg_O2_, result1, result2, result3
+
+
+############
+### SOFe ###
+############
+
+def eq_SOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_S = bulk_wf['S']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    
+    # equilibrium constants
+    K1_ = mdv.KOSg(PT,models)
+    K2_ = mdv.C_S(PT,melt_wf,species,models)/1000000.
+    K3_ = mdv.C_SO4(PT,melt_wf,species,models)/1000000.
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+    
+    # fugacity coefficients
+    y_SO2_ = mdv.y_SO2(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_S2_ = mdv.y_S2(PT,species,models)
+    
+    # molecular masses
+    M_S = species.loc['S','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_S2 = species.loc['S2','M']
+    M_SO2 = species.loc['SO2','M']
+    M_SO3 = species.loc['SO3','M']        
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_ox(melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_S, wt_Fe, K1_, K2_, K3_, KD1_, KD2, y, y_SO2_, y_O2_, y_S2_, M_S, M_O, M_Fe, M_O2, M_S2, M_SO2, M_SO3, M_FeO, M_FeO15, M_m_]
+     
+    def mg_SOFe(xg_O2_):
+        a = (y_SO2_**2.)/(K1_**2.*y_O2_**2.*xg_O2_**2.*y_S2_*P)
+        b = 1.
+        c = xg_O2_ - 1.
+        xg_SO2_ = (-b + (b**2.-(4.*a*c))**0.5)/(2.*a)
+        xg_S2_ = (((y_SO2_*xg_SO2_)/(K1_*y_O2_*xg_O2_))**2.)/(y_S2_*P)
+        wm_S_ = K2_*(((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5)
+        wm_SO3_ = M_SO3*((((y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)*K3_)/M_S)
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3)        
+        Xg_t = xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_O2_*M_O2
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1+S62)
+        return xg_SO2_, xg_S2_, Xg_t, Fe32, Fe3T, wm_S_, wm_SO3_, S62, S6T, wm_ST_
+    
+    def mb_SOFe(xg_O2_):
+        xg_SO2_, xg_S2_, Xg_t, Fe32, Fe3T, wm_S_, wm_SO3_, S62, S6T, wm_ST_ = mg_SOFe(xg_O2_)
+        diff,wt_g_O,wt_g_S = f_SOFe(xg_O2_)
+        wt_g = (wt_g_O+wt_g_S)/2.
+        wt_S_ = M_S*((wt_g*(((xg_SO2_+2.0*xg_S2_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3)))+((wm_S_/M_S) + (wm_SO3_/M_SO3)))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_SO2_ + 2.0*xg_O2_)/Xg_t)-(3.0*wm_SO3_/M_SO3)))+(3.0*wm_SO3_/M_SO3) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        return wt_g, wt_O_, wt_S_
+    
+    def f_SOFe(xg_O2_):
+        xg_SO2_, xg_S2_, Xg_t, Fe32, Fe3T, wm_S_, wm_SO3_, S62, S6T, wm_ST_ = mg_SOFe(xg_O2_)
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3))/(((xg_SO2_+2.0*xg_S2_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))
+        wt_g_O = ((wt_O/M_O) - (3.0*wm_SO3_/M_SO3) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_SO2_ + 2.0*xg_O2_)/Xg_t) - (3.0*wm_SO3_/M_SO3))
+        diff = wt_g_S - wt_g_O
+        return diff,wt_g_O,wt_g_S
+    
+    def df_SOFe(xg_O2_,constants):
+        result = de.SOFe_O2(xg_O2_,constants)
+        return result
+    
+    xg_O2_ = newton_raphson(guessx,constants,nr_tol,nr_step,f_SOFe,df_SOFe)
+    result1 = mg_SOFe(xg_O2_)
+    result2 = f_SOFe(xg_O2_)
+    result3 = mb_SOFe(xg_O2_)
+    #print(wt_S, wt_O, xg_O2_, result1, result2, result3)
+    return xg_O2_, result1, result2, result3
+
+
+#############
+### SHOFe ###
+#############
+
+# no H2S or H2
+def eq_SHOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_S = bulk_wf['S']
+    wt_H = bulk_wf['H']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    
+    # fugacity coefficients
+    y_S2_ = mdv.y_S2(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_SO2_ = mdv.y_SO2(PT,species,models)
+    y_H2S_ = mdv.y_H2S(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_S = species.loc['S','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_H2 = species.loc['H2','M']
+    M_H2O = species.loc['H2O','M']
+    M_S2 = species.loc['S2','M']
+    M_SO2 = species.loc['SO2','M']
+    M_SO3 = species.loc['SO3','M']
+    M_H2S = species.loc['H2S','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KOSg(PT,models)
+    K3_ = mdv.KHOSg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_S(PT,melt_wf,species,models)/1000000.0
+    K6_ = (mdv.C_SO4(PT,melt_wf,species,models)/1000000.0)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_S, wt_H, wt_Fe, K1_, K2_, K3_, K4_, K5_, K6_, KD1_, KD2, y, y_S2_, y_O2_, y_SO2_, y_H2S_, y_H2O_, y_H2_, M_H, M_S, M_O, M_Fe, M_O2, M_H2, M_H2O, M_S2, M_SO2, M_SO3, M_H2S, M_FeO, M_FeO15, M_m_]
+     
+    def mg_SHOFe(xg_O2_,xg_S2_):
+        xg_SO2_ = (K2_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+        xg_H2O_ = (1.0 - xg_O2_ - xg_S2_ - xg_SO2_)/(1.0 + ((K3_*(y_S2_*xg_S2_)**0.5*y_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)) + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)))
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xg_H2S_ = (K3_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        wm_S_ = K5_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K6_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3)
+        Xm_t = xm_H2O_*M_H2O + (1.0-xm_H2O_)*M_m_
+        Xg_t = xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_H2S_*M_H2S
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        return xg_SO2_, xg_H2O_, xg_H2_, xg_H2S_, xm_H2O_, wm_S_, wm_SO3_, Xm_t, Xg_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_ST_
+    
+    def mb_SHOFe(xg_O2_, xg_S2_):
+        xg_SO2_, xg_H2O_, xg_H2_, xg_H2S_, xm_H2O_, wm_S_, wm_SO3_, Xm_t, Xg_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_ST_ = mg_SHOFe(xg_O2_, xg_S2_)
+        mbSO, mbSH, wt_g_O, wt_g_S, wt_g_H = f_SHOFe(xg_O2_,xg_S2_)
+        wt_g = (wt_g_O+wt_g_H+wt_g_S)/3.0
+        wt_H_ = 2.0*M_H*((wt_g*(((xg_H2O_+xg_H2_+xg_H2S_)/Xg_t) - (xm_H2O_/Xm_t)))+(xm_H2O_/Xm_t))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_SO2_ + 2.0*xg_O2_ + xg_H2O_)/Xg_t) - (xm_H2O_/Xm_t) - (3.0*wm_SO3_/M_SO3)))+(xm_H2O_/Xm_t) + (3.0*wm_SO3_/M_SO3) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_S_ = M_S*((wt_g*(((xg_SO2_+2.0*xg_S2_+xg_H2S_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))) + (wm_S_/M_S) + (wm_SO3_/M_SO3))
+        return wt_g, wt_O_, wt_S_, wt_H_
+    
+    def f_SHOFe(xg_O2_,xg_S2_):
+        xg_SO2_, xg_H2O_, xg_H2_, xg_H2S_, xm_H2O_, wm_S_, wm_SO3_, Xm_t, Xg_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_ST_ = mg_SHOFe(xg_O2_, xg_S2_)
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))
+        wt_g_O = ((wt_O/M_O) - (xm_H2O_/Xm_t) - (3.0*wm_SO3_/M_SO3) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_SO2_ + 2.0*xg_O2_ + xg_H2O_)/Xg_t) - (xm_H2O_/Xm_t) - (3.0*wm_SO3_/M_SO3))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t))/(((xg_H2O_+xg_H2_+xg_H2S_)/Xg_t) - (xm_H2O_/Xm_t))
+        mbSO = (wt_g_S - wt_g_O)
+        mbSH = (wt_g_S - wt_g_H)
+        return mbSO, mbSH, wt_g_O, wt_g_S, wt_g_H
+    
+    def df_SHOFe(xg_O2_,xg_S2_,constants):
+        dmbSO_O = de.SHOFe_SO_O2(xg_O2_,xg_S2_,constants) 
+        dmbSO_S = de.SHOFe_SO_S2(xg_O2_,xg_S2_,constants)
+        dmbSH_O = de.SHOFe_SH_O2(xg_O2_,xg_S2_,constants) 
+        dmbSH_S = de.SHOFe_SH_S2(xg_O2_,xg_S2_,constants)
+        return dmbSO_O, dmbSO_S, dmbSH_O, dmbSH_S
+    
+    xg_O2_, xg_S2_ = jac_newton(guessx,guessy,constants,f_SHOFe,df_SHOFe,nr_step,nr_tol)
+    results1 = mg_SHOFe(xg_O2_,xg_S2_)
+    results2 = f_SHOFe(xg_O2_,xg_S2_)
+    results3 = mb_SHOFe(xg_O2_,xg_S2_)
+    #print(wt_O, wt_S, wt_H, xg_O2, xg_S2, results1, results2, results3)
+    return xg_O2_, xg_S2_, results1, results2, results3
+
+# includes H2S and H2
+def eq_SHOFe_2(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_S = bulk_wf['S']
+    wt_H = bulk_wf['H']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+        
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K6_ = mdv.KOSg(PT,models)
+    K7_ = mdv.KHOSg(PT,models)
+    K8_ = mdv.C_S(PT,melt_wf,species,models)/1000000.0
+    K9_ = mdv.C_SO4(PT,melt_wf,species,models)/1000000.0
+    K13_ = mdv.C_H2(PT,melt_wf,species,models)/1000000.0
+    K14_ = mdv.C_H2S(PT,melt_wf,species,models)/1000000.0
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    y_S2_ = mdv.y_S2(PT,species,models)
+    y_SO2_ = mdv.y_SO2(PT,species,models)
+    y_H2S_ = mdv.y_H2S(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_O = species.loc['O','M']
+    M_S = species.loc['S','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_OH = species.loc['OH','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_S2 = species.loc['S2','M']
+    M_SO2 = species.loc['SO2','M']
+    M_SO3 = species.loc['SO3','M']
+    M_H2S = species.loc['H2S','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    M_m_ox = mg.M_m_ox(melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_H, wt_S, wt_Fe, K1_, K4_, K6_, K7_, K8_, K9_, K13_, K14_, KD1_, KD2, y, y_H2_, y_O2_, y_H2O_, y_SO2_, y_S2_, y_H2S_, M_H, M_O, M_S, M_Fe, M_O2, M_OH, M_H2, M_H2O, M_S2, M_SO2, M_SO3, M_H2S, M_FeO, M_FeO15, M_m_, M_m_ox]
+
+    def mg_SHOFe(xg_O2_,xg_S2_):
+        xg_O2__ = xg_O2_
+        xg_S2__ = xg_S2_
+        xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+        xg_H2O_ = (1. - xg_O2_ - xg_S2_ - xg_SO2_)/(1. + ((K7_*(y_S2_*xg_S2_)**0.5*y_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)) + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)))
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        Xg_t = xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_H2S_*M_H2S
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        Xm_t = xm_H2O_*M_H2O + (1.0-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_H2_ = K13_*y_H2_*xg_H2_*P
+        wm_H2S_ = K14_*y_H2S_*xg_H2S_*P
+        wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K9_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3) + ((M_S*wm_H2S_)/M_H2S)
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        Xm_t_ox = ""
+        return xg_O2__, xg_H2_, xg_S2__, xg_H2O_, xg_SO2_, xg_H2S_, Xg_t, xm_H2O_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_ST_, wm_H2S_, wm_H2_
+    
+    def mb_SHOFe(xg_O2_,xg_S2_): 
+        xg_O2__, xg_H2_, xg_S2_, xg_H2O_, xg_SO2_, xg_H2S_, Xg_t, xm_H2O_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_ST_, wm_H2S_, wm_H2_ = mg_SHOFe(xg_O2_, xg_S2_)
+        mba, mbc, wt_g_O, wt_g_H, wt_g_S = f_SHOFe(xg_O2_,xg_S2_)
+        wt_g = (wt_g_O+wt_g_H+wt_g_S)/3.
+        wt_H_ = 2.*M_H*((wt_g*(((xg_H2O_+xg_H2_+xg_H2S_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (wm_H2S_/M_H2S))) + (wm_H2O_/M_H2O) + (wm_H2_/M_H2) + (wm_H2S_/M_H2S))
+        wt_O_ = M_O*((wt_g*(((2.*xg_O2_ + xg_H2O_ + 2.*xg_SO2_)/Xg_t) - (wm_H2O_/M_H2O) - (3.*wm_SO3_/M_SO3))) + (wm_H2O_/M_H2O) + (3.*wm_SO3_/M_SO3) + ((wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0))))
+        wt_S_ = M_S*((wt_g*(((xg_SO2_+2.0*xg_S2_+xg_H2S_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))) + (wm_S_/M_S) + (wm_SO3_/M_SO3) + (wm_H2S_/M_H2S))
+        return wt_g, wt_O_, wt_H_, wt_S_
+    
+    def f_SHOFe(xg_O2_,xg_S2_):
+        xg_O2__, xg_H2_, xg_S2_, xg_H2O_, xg_SO2_, xg_H2S_, Xg_t, xm_H2O_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_ST_, wm_H2S_, wm_H2_ = mg_SHOFe(xg_O2_, xg_S2_)
+        wt_g_O = ((wt_O/M_O) - (wm_H2O_/M_H2O) - (3.*wm_SO3_/M_SO3) - (wt_Fe/M_Fe)*((1.5*Fe32+1.)/(Fe32+1.)))/(((2.*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_)/Xg_t) - (wm_H2O_/M_H2O) - (3.0*wm_SO3_/M_SO3))
+        wt_g_H = ((wt_H/(2.*M_H)) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (wm_H2S_/M_H2S))/(((xg_H2O_+xg_H2_+xg_H2S_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (wm_H2S_/M_H2S))
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))
+        mba = (wt_g_H - wt_g_O) # mbHO
+        mbc = (wt_g_H - wt_g_S) # mbHS
+        return mba, mbc, wt_g_O, wt_g_H, wt_g_S
+    
+    def df_SHOFe(xg_O2_,xg_S2_,constants): 
+        dmba_O = de.SHOFe2_HO_O2(xg_O2_,xg_S2_,constants) # dmbHO_O
+        dmba_S = de.SHOFe2_HO_S2(xg_O2_,xg_S2_,constants) # dmbHO_S
+        dmbc_O = de.SHOFe2_HS_O2(xg_O2_,xg_S2_,constants) # dmbHS_O
+        dmbc_S = de.SHOFe2_HS_S2(xg_O2_,xg_S2_,constants) # dmbHS_S
+        return dmba_O, dmba_S, dmbc_O, dmbc_S
+
+    xg_O2_, xg_S2_ = jac_newton(guessx,guessy,constants,f_SHOFe,df_SHOFe,nr_step,nr_tol)
+    results1 = xg_O2_, xg_S2_
+    results2 = mg_SHOFe(xg_O2_,xg_S2_)
+    results3 = f_SHOFe(xg_O2_,xg_S2_)
+    results4 = mb_SHOFe(xg_O2_,xg_S2_)
+    return results1, results2, results3, results4
+
+#############
+### SCOFe ###
+#############
+
+### not finished ###
+def eq_SCOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_S = bulk_wf['S']
+    wt_C = bulk_wf['C']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+           
+    # fugacity coefficients
+    y_S2_ = mdv.y_S2(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_SO2_ = mdv.y_SO2(PT,species,models)
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_OCS_ = mdv.y_OCS(PT,species,models)
+    
+    # molecular masses
+    M_C = species.loc['C','M']
+    M_S = species.loc['S','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_CO2 = species.loc['CO2','M']
+    M_S2 = species.loc['S2','M']
+    M_SO2 = species.loc['SO2','M']
+    M_SO3 = species.loc['SO3','M']
+    M_OCS = species.loc['OCS','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+
+    # equilibrium constants
+    K1_ = mdv.KCOg(PT,models)
+    K2_ = mdv.KOSg(PT,models)
+    K3_ = mdv.KOCSg(PT,models) 
+    K4_ = mdv.C_CO3(PT,melt_wf,species,models)
+    K5_ = mdv.C_S(PT,melt_wf,species,models)/1000000.0
+    K6_ = mdv.C_SO4(PT,melt_wf,species,models)/1000000.0
+    K7_ = (mdv.C_CO(PT,melt_wf,species,models)/1000000.0)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_S, wt_C, wt_Fe, K1_, K2_, K3_, K4_, K5_, K6_, K7_, KD1_, KD2, y, y_S2_, y_O2_, y_SO2_, y_CO_, y_CO2_, y_OCS_, M_C, M_S, M_O, M_Fe, M_O2, M_CO, M_CO2, M_S2, M_SO2, M_SO3, M_OCS, M_FeO, M_FeO15, M_m_]
+     
+    def mg_SCOFe(xg_O2_,xg_S2_):
+        xg_SO2_ = (K2_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+        xg_CO2_ = (1.-xg_O2_-xg_S2_-xg_SO2_)/(1.+(y_CO2_/(K1_*y_CO_*(y_O2_*xg_O2_*P)**0.5)+((y_SO2_*xg_SO2_*y_CO2_)/(K1_**3.*K3_*y_OCS_*(y_O2_*xg_O2_)**1.5*P**0.5))))
+        xg_CO_ = (y_CO2_*xg_CO2_)/(y_CO_*K1_*(y_O2_*xg_O2_*P)**0.5)
+        xg_OCS_ = ((y_CO_*xg_CO_)**3.*y_SO2_*xg_SO2_*P)/(K3_*(y_CO2_*xg_CO2_)**2.*y_OCS_)
+        wm_S_ = K5_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K6_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3)
+        xm_CO2_ = K4_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + (1.-xm_CO2_)*M_m_
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_OCS_*M_OCS
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        if models.loc["insolubles","option"] == "no":
+            wm_CO_ = 0.
+        elif models.loc["insolubles","option"] == "yes":
+            wm_CO_ = K7_*y_CO_*xg_CO_*P
+        return xg_SO2_, xg_CO2_, xg_CO_, xg_OCS_, xg_S2_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xg_t, Fe32, Fe3T, S62, S6T, wm_CO2_, wm_ST_, wm_CO_
+    
+    def mb_SCOFe(xg_O2_, xg_S2_):
+        xg_SO2_, xg_CO2_, xg_CO_, xg_OCS_, xg_S2_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xg_t, Fe32, Fe3T, S62, S6T, wm_CO2_, wm_ST_, wm_CO_ = mg_SCOFe(xg_O2_, xg_S2_)
+        mbSO, mbSH, wt_g_O, wt_g_S, wt_g_C = f_SCOFe(xg_O2_,xg_S2_)
+        wt_g = (wt_g_O+wt_g_C+wt_g_S)/3.
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_+xg_OCS_)/Xg_t) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO)))+(xm_CO2_/Xm_t) + (wm_CO_/M_CO))
+        wt_O_ = M_O*((wt_g*(((2.*xg_SO2_ + 2.*xg_O2_ + 2.*xg_CO2_ + xg_OCS_ + xg_CO_)/Xg_t) - 2.*(xm_CO2_/Xm_t) - (3.*wm_SO3_/M_SO3) - (wm_CO_/M_CO)))+(2.*xm_CO2_/Xm_t) + (3.*wm_SO3_/M_SO3) + (wm_CO_/M_CO) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_S_ = M_S*((wt_g*(((xg_SO2_+2.*xg_S2_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))) + (wm_S_/M_S) + (wm_SO3_/M_SO3))
+        return wt_g, wt_O_, wt_S_, wt_C_
+    
+    def f_SCOFe(xg_O2_,xg_S2_):
+        xg_SO2_, xg_CO2_, xg_CO_, xg_OCS_, xg_S2_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xg_t, Fe32, Fe3T, S62, S6T, wm_CO2_, wm_ST_, wm_CO_ = mg_SCOFe(xg_O2_, xg_S2_)
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3))/(((xg_SO2_+2.*xg_S2_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))
+        wt_g_O = ((wt_O/M_O) - 2.*(xm_CO2_/Xm_t) - (3.*wm_SO3_/M_SO3) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.*xg_SO2_ + 2.*xg_O2_ + 2.*xg_CO2_ + xg_CO_ + xg_OCS_)/Xg_t) - 2.*(xm_CO2_/Xm_t) - (3.*wm_SO3_/M_SO3) - (wm_CO_/M_CO))
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO))/(((xg_CO2_+xg_CO_+xg_OCS_)/Xg_t) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO))
+        mbSO = (wt_g_S - wt_g_O)
+        mbSC = (wt_g_S - wt_g_C)
+        return mbSO, mbSC, wt_g_O, wt_g_S, wt_g_C
+    
+    def df_SCOFe(xg_O2_,xg_S2_,constants):
+        dmbSO_O = de.SCOFe_SO_O2(xg_O2_,xg_S2_,constants)
+        dmbSO_S = de.SCOFe_SO_S2(xg_O2_,xg_S2_,constants)
+        dmbSC_O = de.SCOFe_SC_O2(xg_O2_,xg_S2_,constants) 
+        dmbSC_S = de.SCOFe_SC_S2(xg_O2_,xg_S2_,constants)
+        return dmbSO_O, dmbSO_S, dmbSC_O, dmbSC_S
+    
+    xg_O2_, xg_S2_ = jac_newton(guessx,guessy,constants,f_SCOFe,df_SCOFe,nr_step,nr_tol)
+    results1 = mg_SCOFe(xg_O2_,xg_S2_)
+    results2 = f_SCOFe(xg_O2_,xg_S2_)
+    results3 = mb_SCOFe(xg_O2_,xg_S2_)
+    return xg_O2_, xg_S2_, results1, results2, results3
+
+#############
+### COXFe ###
+#############
+
+def eq_COXFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    species_X = models.loc["species X","option"]
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_X = bulk_wf['X']
+    wt_C = bulk_wf['C']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+           
+    # fugacity coefficients
+    y_X_ = mdv.y_X(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    
+    # molecular masses
+    M_C = species.loc['C','M']
+    M_X = species.loc[species_X,'M'] 
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_CO2 = species.loc['CO2','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+
+    # equilibrium constants
+    K1_ = mdv.KCOg(PT,models)
+    K2_ = mdv.C_CO3(PT,melt_wf,species,models) # was 4
+    K3_ = (mdv.C_CO(PT,melt_wf,species,models)/1000000.0) # was 7
+    K4_ = (mdv.C_X(PT,melt_wf,species,models)/1000000.0)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_X, wt_C, wt_Fe, K1_, K2_, K3_, K4_, KD1_, KD2, y, y_X_, y_O2_, y_CO_, y_CO2_, M_C, M_X, M_O, M_Fe, M_O2, M_CO, M_CO2, M_FeO, M_FeO15, M_m_]
+     
+    def mg_COXFe(xg_O2_,xg_CO_):
+        xg_CO2_ = (K1_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+        xg_X_ = 1. - xg_O2_ - xg_CO_ - xg_CO2_
+        wm_X_ = K4_*xg_X_*y_X_*P
+        xm_CO2_ = K2_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + (1.-xm_CO2_)*M_m_
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_X_*M_X
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        if models.loc["insolubles","option"] == "no":
+            wm_CO_ = 0.
+        elif models.loc["insolubles","option"] == "yes":
+            wm_CO_ = K3_*y_CO_*xg_CO_*P
+        return xg_X_, xg_CO2_, xg_CO_, xm_CO2_, wm_X_, Xm_t, Xg_t, Fe32, Fe3T, wm_CO2_, wm_CO_
+    
+    def mb_COXFe(xg_O2_, xg_CO_):
+        xg_X_, xg_CO2_, xg_CO_, xm_CO2_, wm_X_, Xm_t, Xg_t, Fe32, Fe3T, wm_CO2_, wm_CO_ = mg_COXFe(xg_O2_, xg_CO_)
+        mbXO, mbXC, wt_g_O, wt_g_X, wt_g_C = f_COXFe(xg_O2_,xg_CO_)
+        wt_g = (wt_g_O+wt_g_C+wt_g_X)/3.
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_)/Xg_t) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO)))+(xm_CO2_/Xm_t) + (wm_CO_/M_CO))
+        wt_O_ = M_O*((wt_g*(((2.*xg_O2_ + 2.*xg_CO2_ + xg_CO_)/Xg_t) - 2.*(xm_CO2_/Xm_t) - (wm_CO_/M_CO)))+(2.*xm_CO2_/Xm_t) + (wm_CO_/M_CO) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_X_ = M_X*((wt_g*(((xg_X_)/Xg_t) - (wm_X_/M_X))) + (wm_X_/M_X))
+        return wt_g, wt_O_, wt_X_, wt_C_
+    
+    def f_COXFe(xg_O2_,xg_CO_):
+        xg_X_, xg_CO2_, xg_CO_, xm_CO2_, wm_X_, Xm_t, Xg_t, Fe32, Fe3T, wm_CO2_, wm_CO_ = mg_COXFe(xg_O2_, xg_CO_)
+        wt_g_X = ((wt_X/M_X) - (wm_X_/M_X))/(((xg_X_)/Xg_t) - (wm_X_/M_X))
+        wt_g_O = ((wt_O/M_O) - 2.*(xm_CO2_/Xm_t) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.*xg_O2_ + 2.*xg_CO2_ + xg_CO_)/Xg_t) - 2.*(xm_CO2_/Xm_t) - (wm_CO_/M_CO))
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO))/(((xg_CO2_+xg_CO_)/Xg_t) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO))
+        mbXO = (wt_g_X - wt_g_O)
+        mbXC = (wt_g_X - wt_g_C)
+        return mbXO, mbXC, wt_g_O, wt_g_X, wt_g_C
+    
+    def df_COXFe(xg_O2_,xg_CO_,constants):
+        dmbXO_O = de.COXFe_XO_O2(xg_O2_,xg_CO_,constants)
+        dmbXO_C = de.COXFe_XO_CO(xg_O2_,xg_CO_,constants)
+        dmbXC_O = de.COXFe_XC_O2(xg_O2_,xg_CO_,constants) 
+        dmbXC_C = de.COXFe_XC_CO(xg_O2_,xg_CO_,constants)
+        return dmbXO_O, dmbXO_C, dmbXC_O, dmbXC_C
+    
+    xg_O2_, xg_CO_ = jac_newton(guessx,guessy,constants,f_COXFe,df_COXFe,nr_step,nr_tol)
+    results1 = mg_COXFe(xg_O2_,xg_CO_)
+    results2 = f_COXFe(xg_O2_,xg_CO_)
+    results3 = mb_COXFe(xg_O2_,xg_CO_)
+    return xg_O2_, xg_CO_, results1, results2, results3
+
+#############
+### HOXFe ###
+#############
+
+def eq_HOXFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    species_X = models.loc["species X","option"]
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_X = bulk_wf['X']
+    wt_H = bulk_wf['H']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+           
+    # fugacity coefficients
+    y_X_ = mdv.y_X(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_X = species.loc[species_X,'M'] 
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_H2 = species.loc['H2','M']
+    M_H2O = species.loc['H2O','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K3_ = (mdv.C_H2(PT,melt_wf,species,models)/1000000.0)
+    K4_ = (mdv.C_X(PT,melt_wf,species,models)/1000000.0)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_X, wt_H, wt_Fe, K1_, K2_, K3_, K4_, KD1_, KD2, y, y_X_, y_O2_, y_H2_, y_H2O_, M_H, M_X, M_O, M_Fe, M_O2, M_H2, M_H2O, M_FeO, M_FeO15, M_m_]
+     
+    def mg_HOXFe(xg_O2_,xg_H2_):
+        xg_H2O_ = (K1_*y_H2_*xg_H2_*(y_O2_*xg_O2_*P)**0.5)/y_H2O_
+        xg_X_ = 1. - xg_O2_ - xg_H2_ - xg_H2O_
+        wm_X_ = K4_*xg_X_*y_X_*P
+        xm_H2O_ = (K2_*y_H2O_*xg_H2O_*P)**0.5
+        Xm_t = xm_H2O_*M_H2O + (1.-xm_H2O_)*M_m_
+        Xg_t = xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_O2_*M_O2 + xg_X_*M_X
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        if models.loc["insolubles","option"] == "no":
+            wm_H2_ = 0.
+        elif models.loc["insolubles","option"] == "yes":
+            wm_H2_ = K3_*y_H2_*xg_H2_*P
+        return xg_X_, xg_H2O_, xg_H2_, xm_H2O_, wm_X_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_H2_
+    
+    def mb_HOXFe(xg_O2_, xg_H2_):
+        xg_X_, xg_H2O_, xg_H2_, xm_H2O_, wm_X_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_H2_ = mg_HOXFe(xg_O2_, xg_H2_)
+        mbXO, mbXH, wt_g_O, wt_g_X, wt_g_H = f_HOXFe(xg_O2_,xg_H2_)
+        wt_g = (wt_g_O+wt_g_H+wt_g_X)/3.
+        wt_H_ = 2.0*M_H*((wt_g*(((xg_H2O_+xg_H2_)/Xg_t) - (xm_H2O_/Xm_t) - (wm_H2_/M_H2)))+(xm_H2O_/Xm_t) + (wm_H2_/M_H2))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_O2_ + xg_H2O_)/Xg_t) - (xm_H2O_/Xm_t)))+(xm_H2O_/Xm_t) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_X_ = M_X*((wt_g*(((xg_X_)/Xg_t) - (wm_X_/M_X))) + (wm_X_/M_X))
+        return wt_g, wt_O_, wt_X_, wt_H_
+    
+    def f_HOXFe(xg_O2_,xg_H2_):
+        xg_X_, xg_H2O_, xg_H2_, xm_H2O_, wm_X_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_H2_ = mg_HOXFe(xg_O2_, xg_H2_)
+        wt_g_X = ((wt_X/M_X) - (wm_X_/M_X))/(((xg_X_)/Xg_t) - (wm_X_/M_X))
+        wt_g_O = ((wt_O/M_O) - (xm_H2O_/Xm_t) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_O2_ + xg_H2O_)/Xg_t) - (xm_H2O_/Xm_t))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t)  - (wm_H2_/M_H2))/(((xg_H2O_+xg_H2_)/Xg_t) - (xm_H2O_/Xm_t) - (wm_H2_/M_H2))
+        mbXO = (wt_g_X - wt_g_O)
+        mbXH = (wt_g_X - wt_g_H)
+        return mbXO, mbXH, wt_g_O, wt_g_X, wt_g_H
+    
+    def df_HOXFe(xg_O2_,xg_H2_,constants):
+        dmbXO_O = de.HOXFe_XO_O2(xg_O2_,xg_H2_,constants)
+        dmbXO_H = de.HOXFe_XO_H2(xg_O2_,xg_H2_,constants)
+        dmbXH_O = de.HOXFe_XH_O2(xg_O2_,xg_H2_,constants) 
+        dmbXH_H = de.HOXFe_XH_H2(xg_O2_,xg_H2_,constants)
+        return dmbXO_O, dmbXO_H, dmbXH_O, dmbXH_H
+    
+    xg_O2_, xg_H2_ = jac_newton(guessx,guessy,constants,f_HOXFe,df_HOXFe,nr_step,nr_tol)
+    results1 = mg_HOXFe(xg_O2_,xg_H2_)
+    results2 = f_HOXFe(xg_O2_,xg_H2_)
+    results3 = mb_HOXFe(xg_O2_,xg_H2_)
+    return xg_O2_, xg_H2_, results1, results2, results3
+
+#############
+### CHOFe ###
+#############
+
+### insolubles not included
+
+def eq_CHOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_C = bulk_wf['C']
+    wt_H = bulk_wf['H']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KCOg(PT,models)
+    K3_ = mdv.KCOHg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_CH4_ = mdv.y_CH4(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    
+    constants = [P, wt_O, wt_C, wt_H, wt_Fe, K1_, K2_, K3_, K4_, K5_, KD1_, KD2, y, y_H2_, y_O2_, y_H2O_, y_CO_, y_CO2_, y_CH4_, M_C, M_H, M_O, M_Fe, M_O2, M_CO, M_CO2, M_H2, M_H2O, M_CH4, M_FeO, M_FeO15, M_m_]
+     
+    def mg_CHOFe(xg_O2_,xg_CO_):
+        xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+        a = (y_CO2_*xg_CO2_*y_H2O_**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        b = 1.0 + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5))
+        c = xg_CO2_ + xg_CO_ + xg_O2_ - 1.0
+        xg_H2O_ = (-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a)
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        return xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_CO2_
+    
+    def mb_CHOFe(xg_O2_, xg_CO_):
+        xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_CO2_ = mg_CHOFe(xg_O2_, xg_CO_)
+        mbCO, mbCH, wt_g_O, wt_g_C, wt_g_H = f_CHOFe(xg_O2_,xg_CO_)
+        wt_g = (wt_g_O+wt_g_H+wt_g_C)/3.0
+        wt_H_ = 2.0*M_H*((wt_g*(((xg_H2O_+xg_H2_+2.0*xg_CH4_)/Xg_t) - (xm_H2O_/Xm_t)))+(xm_H2O_/Xm_t))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_)/Xg_t) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t)))+(xm_H2O_/Xm_t) + ((2.0*xm_CO2_)/Xm_t) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_+xg_CH4_)/Xg_t) - (xm_CO2_/Xm_t))) + (xm_CO2_/Xm_t))
+        return wt_g, wt_O_, wt_C_, wt_H_
+    
+    def f_CHOFe(xg_O2_,xg_CO_):
+        xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_CO2_ = mg_CHOFe(xg_O2_, xg_CO_)
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t))/(((xg_CO2_+xg_CO_+xg_CH4_)/Xg_t) - (xm_CO2_/Xm_t))
+        wt_g_O = ((wt_O/M_O) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_)/Xg_t) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_)/Xg_t) - (xm_H2O_/Xm_t))
+        mbCO = (wt_g_C - wt_g_O)
+        mbCH = (wt_g_C - wt_g_H)
+        return mbCO, mbCH, wt_g_O, wt_g_C, wt_g_H
+    
+    def df_CHOFe(xg_O2_,xg_CO_,constants):
+        dmbCO_O = de.CHOFe_CO_O2(xg_O2_,xg_CO_,constants)
+        dmbCO_C = de.CHOFe_CO_CO(xg_O2_,xg_CO_,constants)
+        dmbCH_O = de.CHOFe_CH_O2(xg_O2_,xg_CO_,constants)
+        dmbCH_C = de.CHOFe_CH_CO(xg_O2_,xg_CO_,constants)
+        return dmbCO_O, dmbCO_C, dmbCH_O, dmbCH_C
+    
+    xg_O2_, xg_CO_ = jac_newton(guessx,guessy,constants,f_CHOFe,df_CHOFe,nr_step,nr_tol)
+    results1 = mg_CHOFe(xg_O2_,xg_CO_)
+    results2 = f_CHOFe(xg_O2_,xg_CO_)
+    results3 = mb_CHOFe(xg_O2_,xg_CO_)
+    return xg_O2_, xg_CO_, results1, results2, results3
+
+### insolubles included
+def eq_CHOFe_2(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_C = bulk_wf['C']
+    wt_H = bulk_wf['H']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KCOg(PT,models)
+    K3_ = mdv.KCOHg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models)
+    K6_ = mdv.C_H2(PT,melt_wf,species,models)/1000000.
+    K7_ = mdv.C_CO(PT,melt_wf,species,models)/1000000.
+    K8_ = mdv.C_CH4(PT,melt_wf,species,models)/1000000.
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_CH4_ = mdv.y_CH4(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    
+    constants = [P, wt_O, wt_C, wt_H, wt_Fe, K1_, K2_, K3_, K4_, K5_, K6_, K7_, K8_, KD1_, KD2, y, y_H2_, y_O2_, y_H2O_, y_CO_, y_CO2_, y_CH4_, M_C, M_H, M_O, M_Fe, M_O2, M_CO, M_CO2, M_H2, M_H2O, M_CH4, M_FeO, M_FeO15, M_m_]
+     
+    def mg_CHOFe(xg_O2_,xg_CO_):
+        xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+        a = (y_CO2_*xg_CO2_*y_H2O_**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        b = 1.0 + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5))
+        c = xg_CO2_ + xg_CO_ + xg_O2_ - 1.0
+        xg_H2O_ = (-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a)
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        wm_H2_ = K6_*y_H2_*xg_H2_*P
+        wm_CO_ = K7_*y_CO_*xg_CO_*P
+        wm_CH4_ = K8_*y_CH4_*xg_CH4_*P
+        return xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_CO2_, wm_H2_, wm_CO_, wm_CH4_
+    
+    def mb_CHOFe(xg_O2_, xg_CO_):
+        xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_CO2_, wm_H2_, wm_CO_, wm_CH4_ = mg_CHOFe(xg_O2_, xg_CO_)
+        mbCO, mbCH, wt_g_O, wt_g_C, wt_g_H = f_CHOFe(xg_O2_,xg_CO_)
+        wt_g = (wt_g_O+wt_g_H+wt_g_C)/3.0
+        wt_H_ = 2.0*M_H*((wt_g*(((xg_H2O_+xg_H2_+2.0*xg_CH4_)/Xg_t) - (xm_H2O_/Xm_t) - (wm_H2_/M_H2) - ((2.*wm_CH4_)/M_CH4)))+(xm_H2O_/Xm_t) + (wm_H2_/M_H2) + ((2.*wm_CH4_)/M_CH4))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_)/Xg_t) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (wm_CO_/M_CO)))+(xm_H2O_/Xm_t) + ((2.0*xm_CO2_)/Xm_t) + (wm_CO_/M_CO) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_+xg_CH4_)/Xg_t) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO) - (wm_CH4_/M_CH4))) + (xm_CO2_/Xm_t) + (wm_CO_/M_CO) + (wm_CH4_/M_CH4))
+        return wt_g, wt_O_, wt_C_, wt_H_
+    
+    def f_CHOFe(xg_O2_,xg_CO_):
+        xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, Fe32, Fe3T, wm_H2O_, wm_CO2_, wm_H2_, wm_CO_, wm_CH4_ = mg_CHOFe(xg_O2_, xg_CO_)
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO) - (wm_CH4_/M_CH4))/(((xg_CO2_+xg_CO_+xg_CH4_)/Xg_t) - (xm_CO2_/Xm_t) - (wm_CO_/M_CO) - (wm_CH4_/M_CH4))
+        wt_g_O = ((wt_O/M_O) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_)/Xg_t) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) -(wm_CO_/M_CO))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t)  - (wm_H2_/M_H2) - ((2.*wm_CH4_)/M_CH4))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_)/Xg_t) - (xm_H2O_/Xm_t) - (wm_H2_/M_H2) - ((2.*wm_CH4_)/M_CH4))
+        mbCO = (wt_g_C - wt_g_O)
+        mbCH = (wt_g_C - wt_g_H)
+        return mbCO, mbCH, wt_g_O, wt_g_C, wt_g_H
+    
+    def df_CHOFe(xg_O2_,xg_CO_,constants):
+        dmbCO_O = de.CHOFe_CO_O2_2(xg_O2_,xg_CO_,constants)
+        dmbCO_C = de.CHOFe_CO_CO_2(xg_O2_,xg_CO_,constants)
+        dmbCH_O = de.CHOFe_CH_O2_2(xg_O2_,xg_CO_,constants)
+        dmbCH_C = de.CHOFe_CH_CO_2(xg_O2_,xg_CO_,constants)
+        return dmbCO_O, dmbCO_C, dmbCH_O, dmbCH_C
+    
+    xg_O2_, xg_CO_ = jac_newton(guessx,guessy,constants,f_CHOFe,df_CHOFe,nr_step,nr_tol)
+    results1 = mg_CHOFe(xg_O2_,xg_CO_)
+    results2 = f_CHOFe(xg_O2_,xg_CO_)
+    results3 = mb_CHOFe(xg_O2_,xg_CO_)
+    return xg_O2_, xg_CO_, results1, results2, results3
+
+
+#########################
+### CH - H2O-CO2 only ###
+#########################
+
+def eq_CH(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses): # H2O
+    P = PT["P"]
+    wt_C = bulk_wf['C']
+    wt_H = bulk_wf['H']
+    guessx = guesses["guessx"]
+    
+    # equilibrium constants
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_H2O = species.loc['H2O','M']
+    M_CO2 = species.loc['CO2','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    
+    constants = [P, wt_C, wt_H, K4_, K5_, y_H2O_, y_CO2_, M_H, M_C, M_CO2, M_H2O, M_m_]
+     
+    def mg_CH(xg_CO2_):
+        xg_H2O_ = 1. - xg_CO2_
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        Xg_t = xg_CO2_*M_CO2 + xg_H2O_*M_H2O
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        return xg_CO2_, xg_H2O_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, wm_H2O_, wm_CO2_
+    
+    def mb_CH(xg_CO2_):
+        xg_CO2_, xg_H2O_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, wm_H2O_, wm_CO2_ = mg_CH(xg_CO2_)
+        mbCH, wt_g_C, wt_g_H = f_CH(xg_CO2_)
+        wt_g = (wt_g_H+wt_g_C)/2.
+        wt_H_ = 2.0*M_H*((wt_g*((xg_H2O_/Xg_t) - (xm_H2O_/Xm_t)))+(xm_H2O_/Xm_t))
+        wt_C_ = M_C*((wt_g*((xg_CO2_/Xg_t) - (xm_CO2_/Xm_t))) + (xm_CO2_/Xm_t))
+        return wt_g, "", wt_C_, wt_H_
+    
+    def f_CH(xg_CO2_):
+        xg_CO2_, xg_H2O_, xm_H2O_, xm_CO2_, Xm_t, Xg_t, wm_H2O_, wm_CO2_ = mg_CH(xg_CO2_)
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t))/((xg_CO2_/Xg_t) - (xm_CO2_/Xm_t))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t))/((xg_H2O_/Xg_t) - (xm_H2O_/Xm_t))
+        mbCH = (wt_g_C - wt_g_H)
+        return mbCH, wt_g_C, wt_g_H
+    
+    def df_CH(xg_CO2_,constants):
+        dmbCH_C = de.CH_CO2(xg_CO2_,constants)
+        return dmbCH_C
+    
+    xg_CO2_ = newton_raphson(guessx,constants,nr_tol,nr_step,f_CH,df_CH)
+    result1 = mg_CH(xg_CO2_)
+    result2 = f_CH(xg_CO2_)
+    result3 = mb_CH(xg_CO2_)
+    return xg_CO2_, result1, result2, result3
+
+##############                        
+### CHOXFe ###
+##############
+                        
+def eq_CHOXFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species):
+    species_X = models.loc["species X","option"]
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_X = bulk_wf['X']
+    wt_H = bulk_wf['H']
+    wt_C = bulk_wf['C']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    guessz = guesses["guessz"]
+        
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KCOg(PT,models)
+    K3_ = mdv.KCOHg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models)
+    K6_ = mdv.C_X(PT,melt_wf,species,models)/1000000.0
+    K11_ = mdv.C_CO(PT,melt_wf,species,models)/1000000.0
+    K12_ = mdv.C_CH4(PT,melt_wf,species,models)/1000000.0
+    K13_ = mdv.C_H2(PT,melt_wf,species,models)/1000000.0
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_CH4_ = mdv.y_CH4(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    y_X_ = mdv.y_X(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_O = species.loc['O','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_OH = species.loc['OH','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_X = species.loc[species_X,'M']                 
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    M_m_ox = mg.M_m_ox(melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_C, wt_H, wt_X, wt_Fe, K1_, K2_, K3_, K4_, K5_, K6_, K11_, K12_, K13_, KD1_, KD2, y, y_H2_, y_O2_, y_H2O_, y_CO_, y_CO2_, y_CH4_, y_X_, M_C, M_H, M_O, M_X, M_Fe, M_O2, M_CO, M_CO2, M_OH, M_H2, M_H2O, M_CH4, M_FeO, M_FeO15, M_m_, M_m_ox]
+       
+    def mg_CHOXFe(xg_O2_,xg_CO_,xg_X_):
+        xg_O2__ = xg_O2_
+        xg_CO__ = xg_CO_
+        xg_X__ = xg_X_                  
+        xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+        a = (y_CO2_*xg_CO2_*y_H2O_**2.)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.)
+        b = 1. + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5))
+        c = xg_CO2_ + xg_CO_ + xg_O2_ + xg_X_ - 1.
+        xg_H2O_ = (-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a)
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4 + xg_X_*M_X
+        # melt composition
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        wm_CO_ = K11_*y_CO_*xg_CO_*P
+        wm_CH4_ = K12_*y_CH4_*xg_CH4_*P
+        wm_H2_ = K13_*y_H2_*xg_H2_*P
+        wm_X_ = K6_*y_X_*xg_X_*P                
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        Xm_t_ox = ""
+        return xg_O2__, xg_H2_, xg_X__, xg_H2O_, xg_CO__, xg_CO2_, xg_CH4_, Xg_t, xm_H2O_, xm_CO2_, wm_X_, Xm_t, Xm_t_ox, Fe32, Fe3T, wm_H2O_, wm_CO2_, wm_H2_, wm_CH4_, wm_CO_    
+    
+    def mb_CHOXFe(xg_O2_,xg_CO_,xg_X_):
+        xg_O2__, xg_H2_, xg_X__, xg_H2O_, xg_CO__, xg_CO2_, xg_CH4_, Xg_t, xm_H2O_, xm_CO2_, wm_X_, Xm_t, Xm_t_ox, Fe32, Fe3T, wm_H2O_, wm_CO2_, wm_H2_, wm_CH4_, wm_CO_ = mg_CHOXFe(xg_O2_, xg_CO_, xg_X_)
+        mba, mbb, mbc, wt_g_O, wt_g_C, wt_g_H, wt_g_X = f_CHOXFe(xg_O2_, xg_CO_, xg_X_)
+        wt_g = (wt_g_O+wt_g_H+wt_g_C+wt_g_X)/4.
+        wt_H_ = 2.*M_H*((wt_g*(((xg_H2O_+xg_H2_+2.*xg_CH4_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4))) + (wm_H2O_/M_H2O) + (wm_H2_/M_H2) + (2.*wm_CH4_/M_CH4))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_)/Xg_t) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (wm_CO_/M_CO))) + (wm_H2O_/M_H2O) + ((2.0*wm_CO2_)/M_CO2) + (wm_CO_/M_CO) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_+xg_CH4_)/Xg_t) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))) + (wm_CO2_/M_CO2) + (wm_CH4_/M_CH4) + (wm_CO_/M_CO))
+        wt_X_ = M_X*((wt_g*(((xg_X_)/Xg_t) - (wm_X_/M_X))) + (wm_X_/M_X))
+        return wt_g, wt_O_, wt_C_, wt_H_, wt_X_
+    
+    def f_CHOXFe(xg_O2_,xg_CO_,xg_X_):
+        xg_O2__, xg_H2_, xg_X__, xg_H2O_, xg_CO__, xg_CO2_, xg_CH4_, Xg_t, xm_H2O_, xm_CO2_, wm_X_, Xm_t, Xm_t_ox, Fe32, Fe3T, wm_H2O_, wm_CO2_, wm_H2_, wm_CH4_, wm_CO_ = mg_CHOXFe(xg_O2_,xg_CO_,xg_X_)
+        wt_g_C = ((wt_C/M_C) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))/(((xg_CO2_+xg_CO_+xg_CH4_)/Xg_t) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))
+        wt_g_O = ((wt_O/M_O) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_)/Xg_t) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (wm_CO_/M_CO))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4))
+        wt_g_X = ((wt_X/M_X) - (wm_X_/M_X))/(((xg_X_)/Xg_t) - (wm_X_/M_X))
+        mba = (wt_g_C - wt_g_O) # mbCO
+        mbb = (wt_g_C - wt_g_H) # mbCH
+        mbc = (wt_g_C - wt_g_X) # mbCS
+        return mba, mbb, mbc, wt_g_O, wt_g_C, wt_g_H, wt_g_X
+    
+    def df_CHOXFe(xg_O2_,xg_CO_,xg_X_,constants): 
+        dmba_O = de.CHOXFe_CO_O2(xg_O2_,xg_CO_,xg_X_,constants) # dmbCO_O
+        dmba_A = de.CHOXFe_CO_CO(xg_O2_,xg_CO_,xg_X_,constants) # dmbCO_CO
+        dmba_B = de.CHOXFe_CO_X(xg_O2_,xg_CO_,xg_X_,constants) # dmbCO_S 
+        dmbb_O = de.CHOXFe_CH_O2(xg_O2_,xg_CO_,xg_X_,constants) # dmbCH_O 
+        dmbb_A = de.CHOXFe_CH_CO(xg_O2_,xg_CO_,xg_X_,constants) # dmbCH_CO
+        dmbb_B = de.CHOXFe_CH_X(xg_O2_,xg_CO_,xg_X_,constants) # dmbCH_S
+        dmbc_O = de.CHOXFe_CX_O2(xg_O2_,xg_CO_,xg_X_,constants) # dmbCS_O 
+        dmbc_A = de.CHOXFe_CX_CO(xg_O2_,xg_CO_,xg_X_,constants) # dmbCS_CO
+        dmbc_B = de.CHOXFe_CX_X(xg_O2_,xg_CO_,xg_X_,constants) # dmbCS_S
+        return dmba_O, dmba_A, dmba_B, dmbb_O, dmbb_A, dmbb_B, dmbc_O, dmbc_A, dmbc_B
+
+    xg_O2_, xg_CO_, xg_X_ = jac_newton3(guessx,guessy,guessz,constants,f_CHOXFe,df_CHOXFe,nr_step,nr_tol)
+    results1 = xg_O2_, xg_CO_, xg_X_
+    results2 = mg_CHOXFe(xg_O2_,xg_CO_,xg_X_)
+    results3 = f_CHOXFe(xg_O2_,xg_CO_,xg_X_)
+    results4 = mb_CHOXFe(xg_O2_,xg_CO_,xg_X_)
+    return results1, results2, results3, results4
+                        
+                        
+##############
+### SCHOFe ###
+##############
+
+# all gas species - only oxidised melt species - no H2S #
+
+def eq_SCHOFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_S = bulk_wf['S']
+    wt_H = bulk_wf['H']
+    wt_C = bulk_wf['C']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    guessz = guesses["guessz"]
+        
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KCOg(PT,models)
+    K3_ = mdv.KCOHg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models)
+    K6_ = mdv.KOSg(PT,models)
+    K7_ = mdv.KHOSg(PT,models)
+    K8_ = mdv.C_S(PT,melt_wf,species,models)/1000000.0
+    K9_ = (mdv.C_SO4(PT,melt_wf,species,models)/1000000.0)
+    K10_ = mdv.KOCSg(PT,models)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_CH4_ = mdv.y_CH4(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    y_S2_ = mdv.y_S2(PT,species,models)
+    y_SO2_ = mdv.y_SO2(PT,species,models)
+    y_H2S_ = mdv.y_H2S(PT,species,models)
+    y_OCS_ = mdv.y_OCS(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_O = species.loc['O','M']
+    M_S = species.loc['S','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_S2 = species.loc['S2','M']
+    M_SO2 = species.loc['SO2','M']
+    M_SO3 = species.loc['SO3','M']
+    M_H2S = species.loc['H2S','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_OCS = species.loc['OCS','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    
+    constants = [P, wt_O, wt_C, wt_H, wt_S, wt_Fe, K1_, K2_, K3_, K4_, K5_, K6_, K7_, K8_, K9_, K10_, KD1_, KD2, y, y_H2_, y_O2_, y_H2O_, y_CO_, y_CO2_, y_CH4_, y_SO2_, y_S2_, y_H2S_, y_OCS_, M_C, M_H, M_O, M_S, M_Fe, M_O2, M_CO, M_CO2, M_H2, M_H2O, M_CH4, M_S2, M_SO2, M_SO3, M_H2S, M_OCS, M_FeO, M_FeO15, M_m_]
+    
+    def mg_SCHOFe_OCS(xg_O2_,xg_CO_,xg_S2_):
+        xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+        xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+        xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)
+        a = (y_CO2_*xg_CO2_*y_H2O_**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        b = 1.0 + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)) + ((K7_*(y_S2_*xg_S2_)**0.5*y_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5))
+        c = xg_CO2_ + xg_CO_ + xg_O2_ + xg_S2_ + xg_SO2_ + xg_OCS_ - 1.0
+        xg_H2O_ = (-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a)
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4 + xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_H2S_*M_H2S + xg_OCS_*M_OCS
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K9_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3)
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        return xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_
+
+    def mg_SCHOFe_OHS(xg_O2_,xg_H2_,xg_S2_):
+        xg_H2O_ = (xg_H2_*K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)/y_H2O_
+        xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+        xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        xg_CO2_ = (1.0 - xg_S2_ - xg_O2_ - xg_H2_ - xg_H2O_ - xg_H2S_ - xg_SO2_)/(1.0 + (y_CO2_/(K2_*y_CO_*(y_O2_*xg_O2_*P)**0.5)) + ((y_CO2_*y_SO2_*xg_SO2_)/(K2_**3.0*K10_*y_OCS_*(y_O2_*xg_O2_)**1.5*P**0.5)) + ((y_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)))
+        xg_CO_ = (y_CO2_*xg_CO2_)/(K2_*y_CO_*(y_O2_*xg_O2_*P)**0.5)
+        xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4 + xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_H2S_*M_H2S + xg_OCS_*M_OCS
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K9_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3)
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        return xg_CO_, xg_CO2_, xg_H2O_, xg_CH4_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_    
+
+    def mg_SCHOFe_OCH(xg_O2_,xg_CO_,xg_H2_):
+        xg_H2O_ = (xg_H2_*K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)/y_H2O_
+        xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+        xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        a = 1.0
+        b = ((K6_*(y_S2_*P)**0.5*y_O2_*xg_O2_)/y_SO2_) + (((K7_*y_H2O_*xg_H2O_)/y_H2S_)*(y_S2_/(y_O2_*xg_O2_))**0.5) + (((y_CO_*xg_CO_)**3.0*P**1.5*K6_*y_S2_**0.5*y_O2_*xg_O2_)/(K10_*y_OCS_*(y_CO2_*xg_CO2_)**2.0))
+        c = xg_O2_ + xg_CO_ + xg_CO2_ + xg_H2_ + xg_H2O_ + xg_CH4_ - 1.0
+        xg_S2_ = ((-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a))**2.0
+        xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+        xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4 + xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_H2S_*M_H2S + xg_OCS_*M_OCS
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K9_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3)
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        return xg_CO2_, xg_H2O_, xg_CH4_, xg_S2_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_    
+        
+    def mb_SCHOFe(xg_O2_,xg_CO_,xg_H2_,xg_S2_):
+        if solve_species == "OCS":
+            xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = mg_SCHOFe_OCS(xg_O2_, xg_CO_, xg_S2_)
+            mbCO, mbCH, mbCS, wt_g_O, wt_g_C, wt_g_H, wt_g_S = f_SCHOFe_OCS(xg_O2_,xg_CO_,xg_S2_)
+        elif solve_species == "OHS":
+            xg_CO_, xg_CO2_, xg_H2O_, xg_CH4_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = mg_SCHOFe_OHS(xg_O2_, xg_H2_, xg_S2_)
+            mbHO, mbHC, mbHS, wt_g_O, wt_g_C, wt_g_H, wt_g_S = f_SCHOFe_OHS(xg_O2_,xg_H2_,xg_S2_)
+        elif solve_species == "OCH":
+            xg_CO2_, xg_H2O_, xg_CH4_, xg_S2_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = mg_SCHOFe_OCH(xg_O2_, xg_CO_, xg_H2_)
+            mbCO, mbCH, mbCS, wt_g_O, wt_g_C, wt_g_H, wt_g_S = f_SCHOFe_OCH(xg_O2_,xg_CO_,xg_H2_)
+        wt_g = (wt_g_O+wt_g_H+wt_g_C+wt_g_S)/4.0
+        wt_H_ = 2.0*M_H*((wt_g*(((xg_H2O_+xg_H2_+2.0*xg_CH4_+xg_H2S_)/Xg_t) - (xm_H2O_/Xm_t)))+(xm_H2O_/Xm_t))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_)/Xg_t) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (3.0*wm_SO3_/M_SO3)))+(xm_H2O_/Xm_t) + ((2.0*xm_CO2_)/Xm_t) + (3.0*wm_SO3_/M_SO3) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (xm_CO2_/Xm_t))) + (xm_CO2_/Xm_t))
+        wt_S_ = M_S*((wt_g*(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))) + (wm_S_/M_S) + (wm_SO3_/M_SO3))
+        return wt_g, wt_O_, wt_C_, wt_H_, wt_S_
+    
+    def f_SCHOFe_OCS(xg_O2_,xg_CO_,xg_S2_):
+        xg_CO2_, xg_H2O_, xg_H2_, xg_CH4_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = mg_SCHOFe_OCS(xg_O2_, xg_CO_, xg_S2_)
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t))/(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (xm_CO2_/Xm_t))
+        wt_g_O = ((wt_O/M_O) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (3.0*wm_SO3_/M_SO3) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_)/Xg_t) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (3.0*wm_SO3_/M_SO3))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_+xg_H2S_)/Xg_t) - (xm_H2O_/Xm_t))
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))
+        mbCO = (wt_g_C - wt_g_O)
+        mbCH = (wt_g_C - wt_g_H)
+        mbCS = (wt_g_C - wt_g_S)
+        return mbCO, mbCH, mbCS, wt_g_O, wt_g_C, wt_g_H, wt_g_S
+
+    def f_SCHOFe_OHS(xg_O2_,xg_H2_,xg_S2_):
+        xg_CO_, xg_CO2_, xg_H2O_, xg_CH4_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = mg_SCHOFe_OHS(xg_O2_, xg_H2_, xg_S2_)
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t))/(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (xm_CO2_/Xm_t))
+        wt_g_O = ((wt_O/M_O) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (3.0*wm_SO3_/M_SO3) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_)/Xg_t) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (3.0*wm_SO3_/M_SO3))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_+xg_H2S_)/Xg_t) - (xm_H2O_/Xm_t))
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))
+        mbHO = (wt_g_H - wt_g_O)
+        mbHC = (wt_g_H - wt_g_C)
+        mbHS = (wt_g_H - wt_g_S)
+        return mbHO, mbHC, mbHS, wt_g_O, wt_g_C, wt_g_H, wt_g_S 
+
+    def f_SCHOFe_OCH(xg_O2_,xg_CO_,xg_H2_):
+        xg_CO2_, xg_H2O_, xg_CH4_, xg_S2_, xg_SO2_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_ = mg_SCHOFe_OCH(xg_O2_, xg_CO_, xg_H2_)
+        wt_g_C = ((wt_C/M_C) - (xm_CO2_/Xm_t))/(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (xm_CO2_/Xm_t))
+        wt_g_O = ((wt_O/M_O) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (3.0*wm_SO3_/M_SO3) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_)/Xg_t) - (xm_H2O_/Xm_t) - ((2.0*xm_CO2_)/Xm_t) - (3.0*wm_SO3_/M_SO3))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (xm_H2O_/Xm_t))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_+xg_H2S_)/Xg_t) - (xm_H2O_/Xm_t))
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3))
+        mbCO = (wt_g_C - wt_g_O)
+        mbCH = (wt_g_C - wt_g_H)
+        mbCS = (wt_g_C - wt_g_S)
+        return mbCO, mbCH, mbCS, wt_g_O, wt_g_C, wt_g_H, wt_g_S
+    
+    def df_SCHOFe_OCS(xg_O2_,xg_CO_,xg_S2_,constants): 
+        dmbCO_O = de.SCHOFe_OCS_CO_O2(xg_O2_,xg_CO_,xg_S2_,constants)
+        dmbCO_CO = de.SCHOFe_OCS_CO_CO(xg_O2_,xg_CO_,xg_S2_,constants) 
+        dmbCO_S = de.SCHOFe_OCS_CO_S2(xg_O2_,xg_CO_,xg_S2_,constants)  
+        dmbCH_O = de.SCHOFe_OCS_CH_O2(xg_O2_,xg_CO_,xg_S2_,constants)
+        dmbCH_CO = de.SCHOFe_OCS_CH_CO(xg_O2_,xg_CO_,xg_S2_,constants)
+        dmbCH_S = de.SCHOFe_OCS_CH_S2(xg_O2_,xg_CO_,xg_S2_,constants) 
+        dmbCS_O = de.SCHOFe_OCS_CS_O2(xg_O2_,xg_CO_,xg_S2_,constants) 
+        dmbCS_CO = de.SCHOFe_OCS_CS_CO(xg_O2_,xg_CO_,xg_S2_,constants) 
+        dmbCS_S = de.SCHOFe_OCS_CS_S2(xg_O2_,xg_CO_,xg_S2_,constants)
+        return dmbCO_O, dmbCO_CO, dmbCO_S, dmbCH_O, dmbCH_CO, dmbCH_S, dmbCS_O, dmbCS_CO, dmbCS_S
+    
+    def df_SCHOFe_OHS(xg_O2_,xg_H2_,xg_S2_,constants):     
+        dmbHO_O = de.SCHOFe_OHS_HO_O2(xg_O2_,xg_H2_,xg_S2_,constants)
+        dmbHO_H = de.SCHOFe_OHS_HO_H2(xg_O2_,xg_H2_,xg_S2_,constants)
+        dmbHO_S = de.SCHOFe_OHS_HO_S2(xg_O2_,xg_H2_,xg_S2_,constants)
+        dmbHC_O = de.SCHOFe_OHS_HC_O2(xg_O2_,xg_H2_,xg_S2_,constants)
+        dmbHC_H = de.SCHOFe_OHS_HC_H2(xg_O2_,xg_H2_,xg_S2_,constants)
+        dmbHC_S = de.SCHOFe_OHS_HC_S2(xg_O2_,xg_H2_,xg_S2_,constants)
+        dmbHS_O = de.SCHOFe_OHS_HS_O2(xg_O2_,xg_H2_,xg_S2_,constants)
+        dmbHS_H = de.SCHOFe_OHS_HS_H2(xg_O2_,xg_H2_,xg_S2_,constants)
+        dmbHS_S = de.SCHOFe_OHS_HS_S2(xg_O2_,xg_H2_,xg_S2_,constants)
+        return dmbHO_O, dmbHO_H, dmbHO_S, dmbHC_O, dmbHC_H, dmbHC_S, dmbHS_O, dmbHS_H, dmbHS_S
+           
+    def df_SCHOFe_OCH(xg_O2_,xg_CO_,xg_H2_,constants):
+        dmbCO_O = de.SCHOFe_OCH_CO_O2(xg_O2_,xg_CO_,xg_H2_,constants)
+        dmbCO_CO = de.SCHOFe_OCH_CO_CO(xg_O2_,xg_CO_,xg_H2_,constants)
+        dmbCO_H = de.SCHOFe_OCH_CO_H2(xg_O2_,xg_CO_,xg_H2_,constants)
+        dmbCH_O = de.SCHOFe_OCH_CH_O2(xg_O2_,xg_CO_,xg_H2_,constants)
+        dmbCH_CO = de.SCHOFe_OCH_CH_CO(xg_O2_,xg_CO_,xg_H2_,constants)
+        dmbCH_H = de.SCHOFe_OCH_CH_H2(xg_O2_,xg_CO_,xg_H2_,constants)
+        dmbCS_O = de.SCHOFe_OCH_CS_O2(xg_O2_,xg_CO_,xg_H2_,constants)
+        dmbCS_CO = de.SCHOFe_OCH_CS_CO(xg_O2_,xg_CO_,xg_H2_,constants)
+        dmbCS_H = de.SCHOFe_OCH_CS_H2(xg_O2_,xg_CO_,xg_H2_,constants)
+        return dmbCO_O, dmbCO_CO, dmbCO_H, dmbCH_O, dmbCH_CO, dmbCH_H, dmbCS_O, dmbCS_CO, dmbCS_H
+    
+    if solve_species == "OCS":
+        xg_O2_, xg_CO_, xg_S2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe_OCS,df_SCHOFe_OCS,nr_step,nr_tol)
+        results1 = xg_O2_, xg_CO_, xg_S2_
+        results2 = mg_SCHOFe_OCS(xg_O2_,xg_CO_,xg_S2_)
+        results3 = f_SCHOFe_OCS(xg_O2_,xg_CO_,xg_S2_)
+        xg_H2_ = results2[2]
+    elif solve_species == "OHS":
+        xg_O2_, xg_H2_, xg_S2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe_OHS,df_SCHOFe_OHS,nr_step,nr_tol)
+        results1 = xg_O2_, xg_H2_, xg_S2_
+        results2 = mg_SCHOFe_OHS(xg_O2_,xg_H2_,xg_S2_)
+        results3 = f_SCHOFe_OHS(xg_O2_,xg_H2_,xg_S2_)
+        xg_CO_ = results2[0]
+    elif solve_species == "OCH":
+        xg_O2_, xg_CO_, xg_H2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe_OCH,df_SCHOFe_OCH,nr_step,nr_tol)
+        results1 = xg_O2_, xg_CO_, xg_H2_
+        results2 = mg_SCHOFe_OCH(xg_O2_,xg_CO_,xg_H2_)
+        results3 = f_SCHOFe_OCH(xg_O2_,xg_CO_,xg_H2_)
+        xg_S2_ = results2[3]    
+    results4 = mb_SCHOFe(xg_O2_,xg_CO_,xg_H2_,xg_S2_)
+    return results1, results2, results3, results4
+
+
+# all gas species - oxidised and reduced melt species - H2S #
+
+def eq_SCHOFe_2(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_S = bulk_wf['S']
+    wt_H = bulk_wf['H']
+    wt_C = bulk_wf['C']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    guessz = guesses["guessz"]
+        
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KCOg(PT,models)
+    K3_ = mdv.KCOHg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models)
+    K6_ = mdv.KOSg(PT,models)
+    K7_ = mdv.KHOSg(PT,models)
+    K8_ = mdv.C_S(PT,melt_wf,species,models)/1000000.0
+    K9_ = mdv.C_SO4(PT,melt_wf,species,models)/1000000.0
+    K10_ = mdv.KOCSg(PT,models)
+    K11_ = mdv.C_CO(PT,melt_wf,species,models)/1000000.0
+    K12_ = mdv.C_CH4(PT,melt_wf,species,models)/1000000.0
+    K13_ = mdv.C_H2(PT,melt_wf,species,models)/1000000.0
+    K14_ = mdv.C_H2S(PT,melt_wf,species,models)/1000000.0
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_CH4_ = mdv.y_CH4(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    y_S2_ = mdv.y_S2(PT,species,models)
+    y_SO2_ = mdv.y_SO2(PT,species,models)
+    y_H2S_ = mdv.y_H2S(PT,species,models)
+    y_OCS_ = mdv.y_OCS(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_O = species.loc['O','M']
+    M_S = species.loc['S','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_OH = species.loc['OH','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_S2 = species.loc['S2','M']
+    M_SO2 = species.loc['SO2','M']
+    M_SO3 = species.loc['SO3','M']
+    M_H2S = species.loc['H2S','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_OCS = species.loc['OCS','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    M_m_ox = mg.M_m_ox(melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_C, wt_H, wt_S, wt_Fe, K1_, K2_, K3_, K4_, K5_, K6_, K7_, K8_, K9_, K10_, K11_, K12_, K13_, K14_, KD1_, KD2, y, y_H2_, y_O2_, y_H2O_, y_CO_, y_CO2_, y_CH4_, y_SO2_, y_S2_, y_H2S_, y_OCS_, M_C, M_H, M_O, M_S, M_Fe, M_O2, M_CO, M_CO2, M_OH, M_H2, M_H2O, M_CH4, M_S2, M_SO2, M_SO3, M_H2S, M_OCS, M_FeO, M_FeO15, M_m_, M_m_ox]
+       
+    def mg_SCHOFe(xg_O2_,xg_A,xg_B):
+        xg_O2__ = xg_O2_
+        if solve_species == "OCS": # A = CO, B = S2
+            xg_CO_ = xg_A # mole fractions in the gas
+            xg_S2_ = xg_B                 
+            xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+            xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+            xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)
+            a = (y_CO2_*xg_CO2_*y_H2O_**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+            b = 1.0 + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)) + ((K7_*(y_S2_*xg_S2_)**0.5*y_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5))
+            c = xg_CO2_ + xg_CO_ + xg_O2_ + xg_S2_ + xg_SO2_ + xg_OCS_ - 1.0
+            xg_H2O_ = (-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a)
+            xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+            xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+            xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        elif solve_species == "OHS": # A = H2, B = S2
+            xg_H2_ = xg_A # mole fractions in the gas
+            xg_S2_ = xg_B
+            xg_H2O_ = (xg_H2_*K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)/y_H2O_
+            xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+            xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+            xg_CO2_ = (1.0 - xg_S2_ - xg_O2_ - xg_H2_ - xg_H2O_ - xg_H2S_ - xg_SO2_)/(1.0 + (y_CO2_/(K2_*y_CO_*(y_O2_*xg_O2_*P)**0.5)) + ((y_CO2_*y_SO2_*xg_SO2_)/(K2_**3.0*K10_*y_OCS_*(y_O2_*xg_O2_)**1.5*P**0.5)) + ((y_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)))
+            xg_CO_ = (y_CO2_*xg_CO2_)/(K2_*y_CO_*(y_O2_*xg_O2_*P)**0.5)
+            xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+            xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)        
+        elif solve_species == "OCH": # A = CO, B = H2
+            xg_CO_ = xg_A # mole fractions in the gas
+            xg_H2_ = xg_B
+            xg_H2O_ = (xg_H2_*K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)/y_H2O_
+            xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+            xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+            a = 1.0
+            b = ((K6_*(y_S2_*P)**0.5*y_O2_*xg_O2_)/y_SO2_) + (((K7_*y_H2O_*xg_H2O_)/y_H2S_)*(y_S2_/(y_O2_*xg_O2_))**0.5) + (((y_CO_*xg_CO_)**3.0*P**1.5*K6_*y_S2_**0.5*y_O2_*xg_O2_)/(K10_*y_OCS_*(y_CO2_*xg_CO2_)**2.0))
+            c = xg_O2_ + xg_CO_ + xg_CO2_ + xg_H2_ + xg_H2O_ + xg_CH4_ - 1.0
+            xg_S2_ = ((-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a))**2.0
+            xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+            xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+            xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)        
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4 + xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_H2S_*M_H2S + xg_OCS_*M_OCS
+        # melt composition
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        wm_CO_ = K11_*y_CO_*xg_CO_*P
+        wm_CH4_ = K12_*y_CH4_*xg_CH4_*P
+        wm_H2_ = K13_*y_H2_*xg_H2_*P
+        wm_H2S_ = K14_*y_H2S_*xg_H2S_*P
+        wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K9_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3) + ((M_S*wm_H2S_)/M_H2S)
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        Xm_t_ox = ""
+        return xg_O2__, xg_H2_, xg_S2_, xg_H2O_, xg_CO_, xg_CO2_, xg_SO2_, xg_CH4_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_, wm_H2S_, wm_H2_, wm_CH4_, wm_CO_    
+    
+    def mb_SCHOFe(xg_O2_,xg_CO_,xg_H2_,xg_S2_): # A = CO, B = H2, C = S2
+        if solve_species == "OCS":
+            xg_A = xg_CO_
+            xg_B = xg_S2_
+        elif solve_species == "OHS":
+            xg_A = xg_H2_
+            xg_B = xg_S2_
+        elif solve_species == "OCH":
+            xg_A = xg_CO_
+            xg_B = xg_H2_
+        xg_O2__, xg_H2_, xg_S2_, xg_H2O_, xg_CO_, xg_CO2_, xg_SO2_, xg_CH4_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_, wm_H2S_, wm_H2_, wm_CH4_, wm_CO_ = mg_SCHOFe(xg_O2_, xg_A, xg_B)
+        mba, mbb, mbc, wt_g_O, wt_g_C, wt_g_H, wt_g_S = f_SCHOFe(xg_O2_,xg_A,xg_B)
+        wt_g = (wt_g_O+wt_g_H+wt_g_C+wt_g_S)/4.
+        wt_H_ = 2.*M_H*((wt_g*(((xg_H2O_+xg_H2_+2.*xg_CH4_+xg_H2S_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (wm_H2S_/M_H2S) - (2.*wm_CH4_/M_CH4))) + (wm_H2O_/M_H2O) + (wm_H2_/M_H2) + (wm_H2S_/M_H2S) + (2.*wm_CH4_/M_CH4))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_)/Xg_t) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO))) + (wm_H2O_/M_H2O) + ((2.0*wm_CO2_)/M_CO2) + (3.0*wm_SO3_/M_SO3) + (wm_CO_/M_CO) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))) + (wm_CO2_/M_CO2) + (wm_CH4_/M_CH4) + (wm_CO_/M_CO))
+        wt_S_ = M_S*((wt_g*(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))) + (wm_S_/M_S) + (wm_SO3_/M_SO3) + (wm_H2S_/M_H2S))
+        return wt_g, wt_O_, wt_C_, wt_H_, wt_S_
+    
+    def f_SCHOFe(xg_O2_,xg_A,xg_B):
+        xg_O2__, xg_H2_, xg_S2_, xg_H2O_, xg_CO_, xg_CO2_, xg_SO2_, xg_CH4_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_, wm_H2S_, wm_H2_, wm_CH4_, wm_CO_ = mg_SCHOFe(xg_O2_, xg_A, xg_B)
+        wt_g_C = ((wt_C/M_C) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))/(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))
+        wt_g_O = ((wt_O/M_O) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_ )/Xg_t) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4) - (wm_H2S_/M_H2S))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_+xg_H2S_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4) - (wm_H2S_/M_H2S))
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))
+        if solve_species == "OCS":
+            mba = (wt_g_C - wt_g_O) # mbCO
+            mbb = (wt_g_C - wt_g_H) # mbCH
+            mbc = (wt_g_C - wt_g_S) # mbCS
+        elif solve_species == "OHS":
+            mba = (wt_g_H - wt_g_O) # mbHO
+            mbb = (wt_g_H - wt_g_C) # mbHC
+            mbc = (wt_g_H - wt_g_S) # mbHS
+        elif solve_species == "OCH":
+            mba = (wt_g_C - wt_g_O) # mbCO
+            mbb = (wt_g_C - wt_g_H) # mbCH
+            mbc = (wt_g_C - wt_g_S) # mbCS
+        return mba, mbb, mbc, wt_g_O, wt_g_C, wt_g_H, wt_g_S
+    
+    def df_SCHOFe(xg_O2_,xg_A,xg_B,constants): 
+        if solve_species == "OCS": # A = CO, B = S2 and a = C-O, b = C-H, c = C-S
+            dmba_O = de.SCHOFe2_OCS_CO_O2(xg_O2_,xg_A,xg_B,constants) # dmbCO_O
+            dmba_A = de.SCHOFe2_OCS_CO_CO(xg_O2_,xg_A,xg_B,constants) # dmbCO_CO
+            dmba_B = de.SCHOFe2_OCS_CO_S2(xg_O2_,xg_A,xg_B,constants) # dmbCO_S 
+            dmbb_O = de.SCHOFe2_OCS_CH_O2(xg_O2_,xg_A,xg_B,constants) # dmbCH_O 
+            dmbb_A = de.SCHOFe2_OCS_CH_CO(xg_O2_,xg_A,xg_B,constants) # dmbCH_CO
+            dmbb_B = de.SCHOFe2_OCS_CH_S2(xg_O2_,xg_A,xg_B,constants) # dmbCH_S
+            dmbc_O = de.SCHOFe2_OCS_CS_O2(xg_O2_,xg_A,xg_B,constants) # dmbCS_O 
+            dmbc_A = de.SCHOFe2_OCS_CS_CO(xg_O2_,xg_A,xg_B,constants) # dmbCS_CO
+            dmbc_B = de.SCHOFe2_OCS_CS_S2(xg_O2_,xg_A,xg_B,constants) # dmbCS_S
+        elif solve_species == "OHS": # A = H2, B = S2 and a = H-O, b = H-C, c = H-S TO DO
+            dmba_O = de.SCHOFe2_OHS_HO_O2(xg_O2_,xg_A,xg_B,constants) # dmbHO_O
+            dmba_A = de.SCHOFe2_OHS_HO_H2(xg_O2_,xg_A,xg_B,constants) # dmbHO_H
+            dmba_B = de.SCHOFe2_OHS_HO_S2(xg_O2_,xg_A,xg_B,constants) # dmbHO_S
+            dmbb_O = de.SCHOFe2_OHS_HC_O2(xg_O2_,xg_A,xg_B,constants) # dmbHC_O
+            dmbb_A = de.SCHOFe2_OHS_HC_H2(xg_O2_,xg_A,xg_B,constants) # dmbHC_H
+            dmbb_B = de.SCHOFe2_OHS_HC_S2(xg_O2_,xg_A,xg_B,constants) # dmbHC_S
+            dmbc_O = de.SCHOFe2_OHS_HS_O2(xg_O2_,xg_A,xg_B,constants) # dmbHS_O
+            dmbc_A = de.SCHOFe2_OHS_HS_H2(xg_O2_,xg_A,xg_B,constants) # dmbHS_H
+            dmbc_B = de.SCHOFe2_OHS_HS_S2(xg_O2_,xg_A,xg_B,constants) # dmbHS_S
+        elif solve_species == "OCH": # A = CO, B = H2 and a = C-O, b = C-H, c = C-S TO DO
+            dmba_O = de.SCHOFe2_OCH_CO_O2(xg_O2_,xg_A,xg_B,constants) # dmbCO_O
+            dmba_A = de.SCHOFe2_OCH_CO_CO(xg_O2_,xg_A,xg_B,constants) # dmbCO_CO
+            dmba_B = de.SCHOFe2_OCH_CO_H2(xg_O2_,xg_A,xg_B,constants) # dmbCO_H
+            dmbb_O = de.SCHOFe2_OCH_CH_O2(xg_O2_,xg_A,xg_B,constants) # dmbCH_O
+            dmbb_A = de.SCHOFe2_OCH_CH_CO(xg_O2_,xg_A,xg_B,constants) # dmbCH_CO
+            dmbb_B = de.SCHOFe2_OCH_CH_H2(xg_O2_,xg_A,xg_B,constants) # dmbCH_H
+            dmbc_O = de.SCHOFe2_OCH_CS_O2(xg_O2_,xg_A,xg_B,constants) # dmbCS_O
+            dmbc_A = de.SCHOFe2_OCH_CS_CO(xg_O2_,xg_A,xg_B,constants) # dmbCS_CO
+            dmbc_B = de.SCHOFe2_OCH_CS_H2(xg_O2_,xg_A,xg_B,constants) # dmbCS_H
+        return dmba_O, dmba_A, dmba_B, dmbb_O, dmbb_A, dmbb_B, dmbc_O, dmbc_A, dmbc_B
+
+    if solve_species == "OCS":
+        xg_O2_, xg_CO_, xg_S2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe,df_SCHOFe,nr_step,nr_tol)
+        results1 = xg_O2_, xg_CO_, xg_S2_
+        results2 = mg_SCHOFe(xg_O2_,xg_CO_,xg_S2_)
+        results3 = f_SCHOFe(xg_O2_,xg_CO_,xg_S2_)
+        xg_H2_ = results2[2]
+    elif solve_species == "OHS":
+        xg_O2_, xg_H2_, xg_S2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe,df_SCHOFe,nr_step,nr_tol)
+        results1 = xg_O2_, xg_H2_, xg_S2_
+        results2 = mg_SCHOFe(xg_O2_,xg_H2_,xg_S2_)
+        results3 = f_SCHOFe(xg_O2_,xg_H2_,xg_S2_)
+        xg_CO_ = results2[0]
+    elif solve_species == "OCH":
+        xg_O2_, xg_CO_, xg_H2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe,df_SCHOFe,nr_step,nr_tol)
+        results1 = xg_O2_, xg_CO_, xg_H2_
+        results2 = mg_SCHOFe(xg_O2_,xg_CO_,xg_H2_)
+        results3 = f_SCHOFe(xg_O2_,xg_CO_,xg_H2_)
+        xg_S2_ = results2[3]    
+    results4 = mb_SCHOFe(xg_O2_,xg_CO_,xg_H2_,xg_S2_)
+    return results1, results2, results3, results4
+
+# all gas species - oxidised and reduced melt species - H2S - H2O is linear with xmH2O #
+def eq_SCHOFe_3(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species):
+    P = PT["P"]
+    wt_O = bulk_wf['O']
+    wt_S = bulk_wf['S']
+    wt_H = bulk_wf['H']
+    wt_C = bulk_wf['C']
+    wt_Fe = bulk_wf['Fe']
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    guessz = guesses["guessz"]
+        
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KCOg(PT,models)
+    K3_ = mdv.KCOHg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models)
+    K6_ = mdv.KOSg(PT,models)
+    K7_ = mdv.KHOSg(PT,models)
+    K8_ = mdv.C_S(PT,melt_wf,species,models)/1000000.0
+    K9_ = mdv.C_SO4(PT,melt_wf,species,models)/1000000.0
+    K10_ = mdv.KOCSg(PT,models)
+    K11_ = mdv.C_CO(PT,melt_wf,species,models)/1000000.0
+    K12_ = mdv.C_CH4(PT,melt_wf,species,models)/1000000.0
+    K13_ = mdv.C_H2(PT,melt_wf,species,models)/1000000.0
+    K14_ = mdv.C_H2S(PT,melt_wf,species,models)/1000000.0
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_CH4_ = mdv.y_CH4(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    y_S2_ = mdv.y_S2(PT,species,models)
+    y_SO2_ = mdv.y_SO2(PT,species,models)
+    y_H2S_ = mdv.y_H2S(PT,species,models)
+    y_OCS_ = mdv.y_OCS(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_O = species.loc['O','M']
+    M_S = species.loc['S','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_OH = species.loc['OH','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_S2 = species.loc['S2','M']
+    M_SO2 = species.loc['SO2','M']
+    M_SO3 = species.loc['SO3','M']
+    M_H2S = species.loc['H2S','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_OCS = species.loc['OCS','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    M_m_ox = mg.M_m_ox(melt_wf,species,models)
+    
+    constants = [P, wt_O, wt_C, wt_H, wt_S, wt_Fe, K1_, K2_, K3_, K4_, K5_, K6_, K7_, K8_, K9_, K10_, K11_, K12_, K13_, K14_, KD1_, KD2, y, y_H2_, y_O2_, y_H2O_, y_CO_, y_CO2_, y_CH4_, y_SO2_, y_S2_, y_H2S_, y_OCS_, M_C, M_H, M_O, M_S, M_Fe, M_O2, M_CO, M_CO2, M_OH, M_H2, M_H2O, M_CH4, M_S2, M_SO2, M_SO3, M_H2S, M_OCS, M_FeO, M_FeO15, M_m_, M_m_ox]
+       
+    def mg_SCHOFe(xg_O2_,xg_A,xg_B):
+        xg_O2__ = xg_O2_
+        if solve_species == "OCS": # A = CO, B = S2
+            xg_CO_ = xg_A # mole fractions in the gas
+            xg_S2_ = xg_B                 
+            xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+            xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+            xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)
+            a = (y_CO2_*xg_CO2_*y_H2O_**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+            b = 1.0 + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)) + ((K7_*(y_S2_*xg_S2_)**0.5*y_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5))
+            c = xg_CO2_ + xg_CO_ + xg_O2_ + xg_S2_ + xg_SO2_ + xg_OCS_ - 1.0
+            xg_H2O_ = (-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a)
+            xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+            xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+            xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        #elif solve_species == "OHS": # A = H2, B = S2
+            #xg_H2_ = xg_A # mole fractions in the gas
+            #xg_S2_ = xg_B
+            #xg_H2O_ = (xg_H2_*K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)/y_H2O_
+            #xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+            #xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+            #xg_CO2_ = (1.0 - xg_S2_ - xg_O2_ - xg_H2_ - xg_H2O_ - xg_H2S_ - xg_SO2_)/(1.0 + (y_CO2_/(K2_*y_CO_*(y_O2_*xg_O2_*P)**0.5)) + ((y_CO2_*y_SO2_*xg_SO2_)/(K2_**3.0*K10_*y_OCS_*(y_O2_*xg_O2_)**1.5*P**0.5)) + ((y_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)))
+            #xg_CO_ = (y_CO2_*xg_CO2_)/(K2_*y_CO_*(y_O2_*xg_O2_*P)**0.5)
+            #xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+            #xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)        
+        #elif solve_species == "OCH": # A = CO, B = H2
+            #xg_CO_ = xg_A # mole fractions in the gas
+            #xg_H2_ = xg_B
+            #xg_H2O_ = (xg_H2_*K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)/y_H2O_
+            #xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+            #xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+            #a = 1.0
+            #b = ((K6_*(y_S2_*P)**0.5*y_O2_*xg_O2_)/y_SO2_) + (((K7_*y_H2O_*xg_H2O_)/y_H2S_)*(y_S2_/(y_O2_*xg_O2_))**0.5) + (((y_CO_*xg_CO_)**3.0*P**1.5*K6_*y_S2_**0.5*y_O2_*xg_O2_)/(K10_*y_OCS_*(y_CO2_*xg_CO2_)**2.0))
+            #c = xg_O2_ + xg_CO_ + xg_CO2_ + xg_H2_ + xg_H2O_ + xg_CH4_ - 1.0
+            #xg_S2_ = ((-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a))**2.0
+            #xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+            #xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+            #xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)        
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4 + xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_H2S_*M_H2S + xg_OCS_*M_OCS
+        # melt composition
+        xm_H2O_ = K4_*y_H2O_*xg_H2O_*P
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        wm_CO_ = K11_*y_CO_*xg_CO_*P
+        wm_CH4_ = K12_*y_CH4_*xg_CH4_*P
+        wm_H2_ = K13_*y_H2_*xg_H2_*P
+        wm_H2S_ = K14_*y_H2S_*xg_H2S_*P
+        wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K9_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3) + ((M_S*wm_H2S_)/M_H2S)
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        Xm_t_ox = ""
+        return xg_O2__, xg_H2_, xg_S2_, xg_H2O_, xg_CO_, xg_CO2_, xg_SO2_, xg_CH4_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_, wm_H2S_, wm_H2_, wm_CH4_, wm_CO_    
+    
+    def mb_SCHOFe(xg_O2_,xg_CO_,xg_H2_,xg_S2_): # A = CO, B = H2, C = S2
+        if solve_species == "OCS":
+            xg_A = xg_CO_
+            xg_B = xg_S2_
+        #elif solve_species == "OHS":
+            #xg_A = xg_H2_
+            #xg_B = xg_S2_
+        #elif solve_species == "OCH":
+            #xg_A = xg_CO_
+            #ßxg_B = xg_H2_
+        xg_O2__, xg_H2_, xg_S2_, xg_H2O_, xg_CO_, xg_CO2_, xg_SO2_, xg_CH4_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_, wm_H2S_, wm_H2_, wm_CH4_, wm_CO_ = mg_SCHOFe(xg_O2_, xg_A, xg_B)
+        mba, mbb, mbc, wt_g_O, wt_g_C, wt_g_H, wt_g_S = f_SCHOFe(xg_O2_,xg_A,xg_B)
+        wt_g = (wt_g_O+wt_g_H+wt_g_C+wt_g_S)/4.
+        wt_H_ = 2.*M_H*((wt_g*(((xg_H2O_+xg_H2_+2.*xg_CH4_+xg_H2S_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (wm_H2S_/M_H2S) - (2.*wm_CH4_/M_CH4))) + (wm_H2O_/M_H2O) + (wm_H2_/M_H2) + (wm_H2S_/M_H2S) + (2.*wm_CH4_/M_CH4))
+        wt_O_ = M_O*((wt_g*(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_)/Xg_t) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO))) + (wm_H2O_/M_H2O) + ((2.0*wm_CO2_)/M_CO2) + (3.0*wm_SO3_/M_SO3) + (wm_CO_/M_CO) + (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))
+        wt_C_ = M_C*((wt_g*(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))) + (wm_CO2_/M_CO2) + (wm_CH4_/M_CH4) + (wm_CO_/M_CO))
+        wt_S_ = M_S*((wt_g*(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))) + (wm_S_/M_S) + (wm_SO3_/M_SO3) + (wm_H2S_/M_H2S))
+        return wt_g, wt_O_, wt_C_, wt_H_, wt_S_
+    
+    def f_SCHOFe(xg_O2_,xg_A,xg_B):
+        xg_O2__, xg_H2_, xg_S2_, xg_H2O_, xg_CO_, xg_CO2_, xg_SO2_, xg_CH4_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_, wm_H2S_, wm_H2_, wm_CH4_, wm_CO_ = mg_SCHOFe(xg_O2_, xg_A, xg_B)
+        wt_g_C = ((wt_C/M_C) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))/(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))
+        wt_g_O = ((wt_O/M_O) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_ )/Xg_t) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO))
+        wt_g_H = ((wt_H/(2.0*M_H)) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4) - (wm_H2S_/M_H2S))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_+xg_H2S_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4) - (wm_H2S_/M_H2S))
+        wt_g_S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))
+        if solve_species == "OCS":
+            mba = (wt_g_C - wt_g_O) # mbCO
+            mbb = (wt_g_C - wt_g_H) # mbCH
+            mbc = (wt_g_C - wt_g_S) # mbCS
+        #elif solve_species == "OHS":
+            #mba = (wt_g_H - wt_g_O) # mbHO
+            #mbb = (wt_g_H - wt_g_C) # mbHC
+            #mbc = (wt_g_H - wt_g_S) # mbHS
+        #elif solve_species == "OCH":
+            #mba = (wt_g_C - wt_g_O) # mbCO
+            #mbb = (wt_g_C - wt_g_H) # mbCH
+            #mbc = (wt_g_C - wt_g_S) # mbCS
+        return mba, mbb, mbc, wt_g_O, wt_g_C, wt_g_H, wt_g_S
+    
+    def df_SCHOFe(xg_O2_,xg_A,xg_B,constants): 
+        if solve_species == "OCS": # A = CO, B = S2 and a = C-O, b = C-H, c = C-S
+            dmba_O = de.SCHOFe3_OCS_CO_O2(xg_O2_,xg_A,xg_B,constants) # dmbCO_O
+            dmba_A = de.SCHOFe3_OCS_CO_CO(xg_O2_,xg_A,xg_B,constants) # dmbCO_CO
+            dmba_B = de.SCHOFe3_OCS_CO_S2(xg_O2_,xg_A,xg_B,constants) # dmbCO_S 
+            dmbb_O = de.SCHOFe3_OCS_CH_O2(xg_O2_,xg_A,xg_B,constants) # dmbCH_O 
+            dmbb_A = de.SCHOFe3_OCS_CH_CO(xg_O2_,xg_A,xg_B,constants) # dmbCH_CO
+            dmbb_B = de.SCHOFe3_OCS_CH_S2(xg_O2_,xg_A,xg_B,constants) # dmbCH_S
+            dmbc_O = de.SCHOFe3_OCS_CS_O2(xg_O2_,xg_A,xg_B,constants) # dmbCS_O 
+            dmbc_A = de.SCHOFe3_OCS_CS_CO(xg_O2_,xg_A,xg_B,constants) # dmbCS_CO
+            dmbc_B = de.SCHOFe3_OCS_CS_S2(xg_O2_,xg_A,xg_B,constants) # dmbCS_S
+        #elif solve_species == "OHS": # A = H2, B = S2 and a = H-O, b = H-C, c = H-S TO DO
+            #dmba_O = de.SCHOFe3_OHS_HO_O2(xg_O2_,xg_A,xg_B,constants) # dmbHO_O
+            #dmba_A = de.SCHOFe3_OHS_HO_H2(xg_O2_,xg_A,xg_B,constants) # dmbHO_H
+            #dmba_B = de.SCHOFe3_OHS_HO_S2(xg_O2_,xg_A,xg_B,constants) # dmbHO_S
+            #dmbb_O = de.SCHOFe3_OHS_HC_O2(xg_O2_,xg_A,xg_B,constants) # dmbHC_O
+            #dmbb_A = de.SCHOFe3_OHS_HC_H2(xg_O2_,xg_A,xg_B,constants) # dmbHC_H
+            #dmbb_B = de.SCHOFe3_OHS_HC_S2(xg_O2_,xg_A,xg_B,constants) # dmbHC_S
+            #dmbc_O = de.SCHOFe3_OHS_HS_O2(xg_O2_,xg_A,xg_B,constants) # dmbHS_O
+            #dmbc_A = de.SCHOFe3_OHS_HS_H2(xg_O2_,xg_A,xg_B,constants) # dmbHS_H
+            #dmbc_B = de.SCHOFe3_OHS_HS_S2(xg_O2_,xg_A,xg_B,constants) # dmbHS_S
+        #elif solve_species == "OCH": # A = CO, B = H2 and a = C-O, b = C-H, c = C-S TO DO
+            #dmba_O = de.SCHOFe3_OCH_CO_O2(xg_O2_,xg_A,xg_B,constants) # dmbCO_O
+            #dmba_A = de.SCHOFe3_OCH_CO_CO(xg_O2_,xg_A,xg_B,constants) # dmbCO_CO
+            #dmba_B = de.SCHOFe3_OCH_CO_H2(xg_O2_,xg_A,xg_B,constants) # dmbCO_H
+            #dmbb_O = de.SCHOFe3_OCH_CH_O2(xg_O2_,xg_A,xg_B,constants) # dmbCH_O
+            #dmbb_A = de.SCHOFe3_OCH_CH_CO(xg_O2_,xg_A,xg_B,constants) # dmbCH_CO
+            #dmbb_B = de.SCHOFe3_OCH_CH_H2(xg_O2_,xg_A,xg_B,constants) # dmbCH_H
+            #dmbc_O = de.SCHOFe3_OCH_CS_O2(xg_O2_,xg_A,xg_B,constants) # dmbCS_O
+            #dmbc_A = de.SCHOFe3_OCH_CS_CO(xg_O2_,xg_A,xg_B,constants) # dmbCS_CO
+            #dmbc_B = de.SCHOFe3_OCH_CS_H2(xg_O2_,xg_A,xg_B,constants) # dmbCS_H
+        return dmba_O, dmba_A, dmba_B, dmbb_O, dmbb_A, dmbb_B, dmbc_O, dmbc_A, dmbc_B
+
+    if solve_species == "OCS":
+        xg_O2_, xg_CO_, xg_S2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe,df_SCHOFe,nr_step,nr_tol)
+        results1 = xg_O2_, xg_CO_, xg_S2_
+        results2 = mg_SCHOFe(xg_O2_,xg_CO_,xg_S2_)
+        results3 = f_SCHOFe(xg_O2_,xg_CO_,xg_S2_)
+        xg_H2_ = results2[2]
+    #elif solve_species == "OHS":
+        #xg_O2_, xg_H2_, xg_S2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe,df_SCHOFe,nr_step,nr_tol)
+        #results1 = xg_O2_, xg_H2_, xg_S2_
+        #results2 = mg_SCHOFe(xg_O2_,xg_H2_,xg_S2_)
+        #results3 = f_SCHOFe(xg_O2_,xg_H2_,xg_S2_)
+        #xg_CO_ = results2[0]
+    #elif solve_species == "OCH":
+        #xg_O2_, xg_CO_, xg_H2_ = jac_newton3(guessx,guessy,guessz,constants,f_SCHOFe,df_SCHOFe,nr_step,nr_tol)
+        #results1 = xg_O2_, xg_CO_, xg_H2_
+        #results2 = mg_SCHOFe(xg_O2_,xg_CO_,xg_H2_)
+        #results3 = f_SCHOFe(xg_O2_,xg_CO_,xg_H2_)
+        #xg_S2_ = results2[3]    
+    results4 = mb_SCHOFe(xg_O2_,xg_CO_,xg_H2_,xg_S2_)
+    return results1, results2, results3, results4
+
+
+def eq_SCHOFe_test(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species):
+   
+    P = float(PT["P"])
+    wt_O = float(bulk_wf['O'])
+    wt_S = float(bulk_wf['S'])
+    wt_H = float(bulk_wf['H'])
+    wt_C = float(bulk_wf['C'])
+    wt_Fe = float(bulk_wf['Fe'])
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    guessz = guesses["guessz"]
+        
+    # equilibrium constants
+    K1_ = float(mdv.KHOg(PT,models))
+    K2_ = float(mdv.KCOg(PT,models))
+    K3_ = float(mdv.KCOHg(PT,models))
+    K4_ = float(mdv.C_H2O(PT,melt_wf,species,models))
+    K5_ = float(mdv.C_CO3(PT,melt_wf,species,models))
+    K6_ = float(mdv.KOSg(PT,models))
+    K7_ = float(mdv.KHOSg(PT,models))
+    K8_ = float(mdv.C_S(PT,melt_wf,species,models)/1000000.0)
+    K9_ = float(mdv.C_SO4(PT,melt_wf,species,models)/1000000.0)
+    K10_ = float(mdv.KOCSg(PT,models))
+    K11_ = float(mdv.C_CO(PT,melt_wf,species,models)/1000000.0)
+    K12_ = float(mdv.C_CH4(PT,melt_wf,species,models)/1000000.0)
+    K13_ = float(mdv.C_H2(PT,melt_wf,species,models)/1000000.0)
+    K14_ = float(mdv.C_H2S(PT,melt_wf,species,models)/1000000.0)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+    KD1_=float(KD1_)
+    KD2=float(KD2)
+    y=float(y)
+   
+    # fugacity coefficients
+    y_CO_ = float(mdv.y_CO(PT,species,models))
+    y_O2_ = float(mdv.y_O2(PT,species,models))
+    y_CO2_ = float(mdv.y_CO2(PT,species,models))
+    y_CH4_ = float(mdv.y_CH4(PT,species,models))
+    y_H2O_ = float(mdv.y_H2O(PT,species,models))
+    y_H2_ = float(mdv.y_H2(PT,species,models))
+    y_S2_ = float(mdv.y_S2(PT,species,models))
+    y_SO2_ = float(mdv.y_SO2(PT,species,models))
+    y_H2S_ = float(mdv.y_H2S(PT,species,models))
+    y_OCS_ = float(mdv.y_OCS(PT,species,models))
+    
+    # molecular masses
+    M_H = float(species.loc['H','M'])
+    M_C = float(species.loc['C','M'])
+    M_O = float(species.loc['O','M'])
+    M_S = float(species.loc['S','M'])
+    M_Fe = float(species.loc['Fe','M'])
+    M_O2 = float(species.loc['O2','M'])
+    M_CO = float(species.loc['CO','M'])
+    M_OH = float(species.loc['OH','M'])
+    M_H2O = float(species.loc['H2O','M'])
+    M_H2 = float(species.loc['H2','M'])
+    M_CO2 = float(species.loc['CO2','M'])
+    M_CH4 = float(species.loc['CH4','M'])
+    M_S2 = float(species.loc['S2','M'])
+    M_SO2 = float(species.loc['SO2','M'])
+    M_SO3 = float(species.loc['SO3','M'])
+    M_H2S = float(species.loc['H2S','M'])
+    M_FeO = float(species.loc['FeO','M'])
+    M_FeO15 = float(species.loc['FeO1.5','M'])
+    M_OCS = float(species.loc['OCS','M'])
+    M_m_ = float(mg.M_m_SO(melt_wf,species))
+    M_m_ox = float(mg.M_m_ox(melt_wf,species,models))
+    
+    def system(guesses):
+        xg_O2_ = guesses[0]
+        xg_CO_ = guesses[1]
+        xg_S2_ = guesses[2]
+        xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+        xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+        xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)
+        a = (y_CO2_*xg_CO2_*y_H2O_**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        b = 1.0 + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)) + ((K7_*(y_S2_*xg_S2_)**0.5*y_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5))
+        c = xg_CO2_ + xg_CO_ + xg_O2_ + xg_S2_ + xg_SO2_ + xg_OCS_ - 1.0
+        xg_H2O_ = (-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a)
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4 + xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_H2S_*M_H2S + xg_OCS_*M_OCS
+        # melt composition
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        wm_CO_ = K11_*y_CO_*xg_CO_*P
+        wm_CH4_ = K12_*y_CH4_*xg_CH4_*P
+        wm_H2_ = K13_*y_H2_*xg_H2_*P
+        wm_H2S_ = K14_*y_H2S_*xg_H2S_*P
+        wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K9_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3) + ((M_S*wm_H2S_)/M_H2S)
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        return xg_O2_,xg_CO_,xg_S2_,xg_H2_,xg_H2O_,xg_CO2_,xg_OCS_,xg_SO2_,xg_H2S_,xg_CH4_,Xg_t,wm_CO2_,wm_CH4_,wm_CO_,wm_H2O_,wm_H2_,wm_SO3_,wm_S_,wm_H2S_,wm_ST_,xm_H2O_,xm_CO2_,Xm_t,Fe32,Fe3T,S62,S6T
+    
+    def solvers(guesses):
+        xg_O2_,xg_CO_,xg_S2_,xg_H2_,xg_H2O_,xg_CO2_,xg_OCS_,xg_SO2_,xg_H2S_,xg_CH4_,Xg_t,wm_CO2_,wm_CH4_,wm_CO_,wm_H2O_,wm_H2_,wm_SO3_,wm_S_,wm_H2S_,wm_ST_,xm_H2O_,xm_CO2_,Xm_t,Fe32,Fe3T,S62,S6T = system(guesses) 
+        C = ((wt_C/M_C) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))/(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))
+        O = ((wt_O/M_O) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_ )/Xg_t) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO))
+        H = ((wt_H/(2.0*M_H)) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4) - (wm_H2S_/M_H2S))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_+xg_H2S_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4) - (wm_H2S_/M_H2S))
+        S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))
+        return C-O,C-H,C-S,C
+
+    
+    def solve_system(guesses):        
+        CO,CH,CS,C = solvers(guesses)
+        return [float(CO),float(CH),float(CS)]
+    
+    newguess = optimize.fsolve(solve_system, [float(guessx),float(guessy),float(guessz)])
+    xg_O2_,xg_CO_,xg_S2_,xg_H2_,xg_H2O_,xg_CO2_,xg_OCS_,xg_SO2_,xg_H2S_,xg_CH4_,Xg_t,wm_CO2_,wm_CH4_,wm_CO_,wm_H2O_,wm_H2_,wm_SO3_,wm_S_,wm_H2S_,wm_ST_,xm_H2O_,xm_CO2_,Xm_t,Fe32,Fe3T,S62,S6T = system(newguess)
+    CO,CH,CS,CX,wt_g = solvers(newguess)
+    
+    A = xg_O2_, xg_CO_, xg_S2_
+    B = xg_O2_, xg_H2_, xg_S2_, xg_H2O_, xg_CO_, xg_CO2_, xg_SO2_, xg_CH4_, xg_H2S_, xg_OCS_, Xg_t, xm_H2O_, xm_CO2_, wm_S_, wm_SO3_, Xm_t, Xm_t_ox, Fe32, Fe3T, S62, S6T, wm_H2O_, wm_CO2_, wm_ST_, wm_H2S_, wm_H2_, wm_CH4_, wm_CO_ 
+    C = "", "", "", "", "", "", "" 
+    D = wt_g, "","","",""
+    return A, B, C, D
+
+###############
+### EDITING ###
+###############
+
+def eq_SCHOXFe(PT,bulk_wf,melt_wf,species,models,nr_step,nr_tol,guesses,solve_species):
+    species_X = models.loc["species X","option"]
+    
+    P = float(PT["P"])
+    wt_O = float(bulk_wf['O'])
+    wt_S = float(bulk_wf['S'])
+    wt_H = float(bulk_wf['H'])
+    wt_C = float(bulk_wf['C'])
+    wt_X = float(bulk_wf['X'])
+    wt_Fe = float(bulk_wf['Fe'])
+    guessx = guesses["guessx"]
+    guessy = guesses["guessy"]
+    guessz = guesses["guessz"]
+    guessz = guesses["guessz"]
+        
+    # equilibrium constants
+    K1_ = float(mdv.KHOg(PT,models))
+    K2_ = float(mdv.KCOg(PT,models))
+    K3_ = float(mdv.KCOHg(PT,models))
+    K4_ = float(mdv.C_H2O(rT,melt_wf,species,models))
+    K5_ = float(mdv.C_CO3(PT,melt_wf,species,models))
+    K6_ = float(mdv.KOSg(PT,models))
+    K7_ = float(mdv.KHOSg(PT,models))
+    K8_ = float(mdv.C_S(PT,melt_wf,species,models)/1000000.0)
+    K9_ = float(mdv.C_SO4(PT,melt_wf,species,models)/1000000.0)
+    K10_ = float(mdv.KOCSg(PT,models))
+    K11_ = float(mdv.C_CO(PT,melt_wf,species,models)/1000000.0)
+    K12_ = float(mdv.C_CH4(PT,melt_wf,species,models)/1000000.0)
+    K13_ = float(mdv.C_H2(PT,melt_wf,species,models)/1000000.0)
+    K14_ = float(mdv.C_H2S(PT,melt_wf,species,models)/1000000.0)
+    K15_ = float(mdv.C_X(PT,melt_wf,species,models)/1000000.0)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+    KD1_=float(KD1_)
+    KD2=float(KD2)
+    y=float(y)
+   
+    # fugacity coefficients
+    y_CO_ = float(mdv.y_CO(PT,species,models))
+    y_O2_ = float(mdv.y_O2(PT,species,models))
+    y_CO2_ = float(mdv.y_CO2(PT,species,models))
+    y_CH4_ = float(mdv.y_CH4(PT,species,models))
+    y_H2O_ = float(mdv.y_H2O(PT,species,models))
+    y_H2_ = float(mdv.y_H2(PT,species,models))
+    y_S2_ = float(mdv.y_S2(PT,species,models))
+    y_SO2_ = float(mdv.y_SO2(PT,species,models))
+    y_H2S_ = float(mdv.y_H2S(PT,species,models))
+    y_OCS_ = float(mdv.y_OCS(PT,species,models))
+    y_X_ = float(mdv.y_X(PT,species,models))
+    
+    # molecular masses
+    M_H = float(species.loc['H','M'])
+    M_C = float(species.loc['C','M'])
+    M_O = float(species.loc['O','M'])
+    M_S = float(species.loc['S','M'])
+    M_Fe = float(species.loc['Fe','M'])
+    M_O2 = float(species.loc['O2','M'])
+    M_CO = float(species.loc['CO','M'])
+    M_OH = float(species.loc['OH','M'])
+    M_H2O = float(species.loc['H2O','M'])
+    M_H2 = float(species.loc['H2','M'])
+    M_CO2 = float(species.loc['CO2','M'])
+    M_CH4 = float(species.loc['CH4','M'])
+    M_S2 = float(species.loc['S2','M'])
+    M_SO2 = float(species.loc['SO2','M'])
+    M_SO3 = float(species.loc['SO3','M'])
+    M_H2S = float(species.loc['H2S','M'])
+    M_FeO = float(species.loc['FeO','M'])
+    M_FeO15 = float(species.loc['FeO1.5','M'])
+    M_OCS = float(species.loc['OCS','M'])
+    M_X = float(species.loc[species_X,'M'])
+    M_m_ = float(mg.M_m_SO(melt_wf,species))
+    M_m_ox = float(mg.M_m_ox(melt_wf,species,models))
+    
+    def system(guesses):
+        xg_O2_ = guesses[0]
+        xg_CO_ = guesses[1]
+        xg_S2_ = guesses[2]
+        xg_X_ = guesses[3]
+        xg_CO2_ = (K2_*y_CO_*xg_CO_*(y_O2_*xg_O2_*P)**0.5)/y_CO2_
+        xg_SO2_ = (K6_*y_O2_*xg_O2_*(y_S2_*xg_S2_*P)**0.5)/y_SO2_
+        xg_OCS_ = ((xg_CO_*y_CO_)**3.0*xg_SO2_*y_SO2_*P)/(y_OCS_*(xg_CO2_*y_CO2_)**2.0*K10_)
+        a = (y_CO2_*xg_CO2_*y_H2O_**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        b = 1.0 + (y_H2O_/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)) + ((K7_*(y_S2_*xg_S2_)**0.5*y_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5))
+        c = xg_CO2_ + xg_CO_ + xg_O2_ + xg_S2_ + xg_SO2_ + xg_OCS_ - 1.0
+        xg_H2O_ = (-b + (b**2.0-(4.0*a*c))**0.5)/(2.0*a)
+        xg_H2_ = (y_H2O_*xg_H2O_)/(K1_*y_H2_*(y_O2_*xg_O2_*P)**0.5)
+        xg_CH4_ = (y_CO2_*xg_CO2_*(y_H2O_*xg_H2O_)**2.0)/(K3_*y_CH4_*(y_O2_*xg_O2_)**2.0)
+        xg_H2S_ = (K7_*(y_S2_*xg_S2_)**0.5*y_H2O_*xg_H2O_)/(y_H2S_*(y_O2_*xg_O2_)**0.5)
+        Xg_t = xg_CO2_*M_CO2 + xg_CO_*M_CO + xg_O2_*M_O2 + xg_H2O_*M_H2O + xg_H2_*M_H2 + xg_CH4_*M_CH4 + xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_H2S_*M_H2S + xg_OCS_*M_OCS + xg_X_*M_X
+        # melt composition
+        xm_H2O_ = (K4_*y_H2O_*xg_H2O_*P)**0.5
+        xm_CO2_ = K5_*y_CO2_*xg_CO2_*P
+        Xm_t = xm_CO2_*M_CO2 + xm_H2O_*M_H2O + (1.0-xm_CO2_-xm_H2O_)*M_m_
+        wm_H2O_ = (xm_H2O_*M_H2O)/Xm_t
+        wm_CO2_ = (xm_CO2_*M_CO2)/Xm_t
+        wm_CO_ = K11_*y_CO_*xg_CO_*P
+        wm_CH4_ = K12_*y_CH4_*xg_CH4_*P
+        wm_H2_ = K13_*y_H2_*xg_H2_*P
+        wm_H2S_ = K14_*y_H2S_*xg_H2S_*P
+        wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+        wm_SO3_ = ((K9_*(y_S2_*xg_S2_)**0.5*(y_O2_*xg_O2_)**1.5*P**2.0)/M_S)*M_SO3
+        wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3) + ((M_S*wm_H2S_)/M_H2S)
+        wm_X_ = K15_*y_X_*xg_X_*P
+        Fe32 = ((KD1_*(y_O2_*xg_O2_*P)**0.25)+(2.0*y*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y))))/(1.0 + (1.0 - 2.0*y)*KD2*(KD1_**(2.0*y))*((y_O2_*xg_O2_*P)**(0.5*y)))
+        Fe3T = Fe32/(1.0+Fe32)
+        S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+        S6T = S62/(1.0+S62)
+        return xg_O2_,xg_CO_,xg_S2_,xg_X_,xg_H2_,xg_H2O_,xg_CO2_,xg_OCS_,xg_SO2_,xg_H2S_,xg_CH4_,Xg_t,wm_CO2_,wm_CH4_,wm_CO_,wm_H2O_,wm_H2_,wm_SO3_,wm_S_,wm_H2S_,wm_ST_,wm_X_,xm_H2O_,xm_CO2_,Xm_t,Fe32,Fe3T,S62,S6T
+    
+    def solvers(guesses):
+        xg_O2_,xg_CO_,xg_S2_,xg_X_,xg_H2_,xg_H2O_,xg_CO2_,xg_OCS_,xg_SO2_,xg_H2S_,xg_CH4_,Xg_t,wm_CO2_,wm_CH4_,wm_CO_,wm_H2O_,wm_H2_,wm_SO3_,wm_S_,wm_H2S_,wm_ST_,wm_X_,xm_H2O_,xm_CO2_,Xm_t,Fe32,Fe3T,S62,S6T = system(guesses) 
+        C = ((wt_C/M_C) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))/(((xg_CO2_+xg_CO_+xg_CH4_+xg_OCS_)/Xg_t) - (wm_CO2_/M_CO2) - (wm_CH4_/M_CH4) - (wm_CO_/M_CO))
+        O = ((wt_O/M_O) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO) - (wt_Fe/M_Fe)*((1.5*Fe32+1.0)/(Fe32+1.0)))/(((2.0*xg_CO2_ + xg_CO_ + 2.0*xg_O2_ + xg_H2O_ + 2.0*xg_SO2_ + xg_OCS_ )/Xg_t) - (wm_H2O_/M_H2O) - ((2.0*wm_CO2_)/M_CO2) - (3.0*wm_SO3_/M_SO3) - (wm_CO_/M_CO))
+        H = ((wt_H/(2.0*M_H)) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4) - (wm_H2S_/M_H2S))/(((xg_H2O_+xg_H2_+2.0*xg_CH4_+xg_H2S_)/Xg_t) - (wm_H2O_/M_H2O) - (wm_H2_/M_H2) - (2.*wm_CH4_/M_CH4) - (wm_H2S_/M_H2S))
+        S = ((wt_S/M_S) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))/(((xg_SO2_+2.0*xg_S2_+xg_H2S_+xg_OCS_)/Xg_t) - (wm_S_/M_S) - (wm_SO3_/M_SO3) - (wm_H2S_/M_H2S))
+        X = ((wt_X/M_X) - (wm_X_/M_X))/(((xg_X_)/Xg_t) - (wm_X_/M_X))
+        return C-O,C-H,C-S,C-X,C
+
+    
+    def solve_system(guesses):        
+        CO,CH,CS,CX,C = solvers(guesses)
+        return [float(CO),float(CH),float(CS),float(CX)]
+    
+    newguess = optimize.fsolve(solve_system, [float(guessx),float(guessy),float(guessz),float(guessw)])
+    xg_O2_,xg_CO_,xg_S2_,xg_X_,xg_H2_,xg_H2O_,xg_CO2_,xg_OCS_,xg_SO2_,xg_H2S_,xg_CH4_,Xg_t,wm_CO2_,wm_CH4_,wm_CO_,wm_H2O_,wm_H2_,wm_SO3_,wm_S_,wm_H2S_,wm_ST_,wm_X_,xm_H2O_,xm_CO2_,Xm_t,Fe32,Fe3T,S62,S6T = system(newguess)
+    CO,CH,CS,CX,wt_g = solvers(newguess)
+    return xg_O2_,xg_CO_,xg_S2_,xg_X_,xg_H2_,xg_H2O_,xg_CO2_,xg_OCS_,xg_SO2_,xg_H2S_,xg_CH4_,Xg_t,wm_CO2_,wm_CH4_,wm_CO_,wm_H2O_,wm_H2_,wm_SO3_,wm_S_,wm_H2S_,wm_ST_,wm_X_,xm_H2O_,xm_CO2_,Xm_t,Fe32,Fe3T,S62,S6T,wt_g
+    
+    
+
+#################################
+### sulfur solubility minimum ###
+#################################
+
+# pressure of vapour saturation and melt S content for a given fO2 and fS2
+def p_tot_fO2_fS2(run,PT,melt_wf,setup,species,models): 
+    melt_wf["Fe3FeT"] = mg.Fe3FeT_i(PT,melt_wf,species,models)
+    fO2 = mdv.f_O2(PT,melt_wf,species,models)
+    fS2 = setup.loc[run,"fS2"]
+    K1 = mdv.KOSg(PT,models)
+    K2 = mdv.C_S(PT,melt_wf,species,models)/1000000.
+    K3 = mdv.C_SO4(PT,melt_wf,species,models)/1000000.
+    yO2 = mdv.y_O2(PT,species,models)
+    yS2 = mdv.y_S2(PT,species,models)
+    ySO2 = mdv.y_SO2(PT,species,models)
+    
+    fSO2 = K1*fS2**0.5*fO2
+    wm_S2 = ((fS2/fO2)**0.5)*K2 # wf S2- in the melt
+    wm_S6 = ((fS2*fO2**3)**0.5)*K3 # wf S6+ in the melt
+    wm_ST = wm_S2 + wm_S6 # wf ST in the melt
+    
+    pS2 = fS2/yS2
+    pO2 = fO2/yO2
+    pSO2 = fSO2/ySO2
+    
+    P_tot = pS2 + pO2 + pSO2
+    
+    xgS2 = pS2/P_tot
+    xgO2 = pO2/P_tot
+    xgSO2 = pSO2/P_tot
+    
+    result = {"P_tot":P_tot, "wm_ST":wm_ST, "fSO2":fSO2, "wm_S2":wm_S2, "wm_S6":wm_S6, "pS2":pS2, "pO2":pO2, "pSO2":pSO2, "xgS2":xgS2, "xgO2":xgO2, "xgSO2":xgSO2}
+    
+    return result
+
+# S content of the melt and fS2 for a given fO2 and P (and fH2O)
+def S_P_fO2(PT,fO2,melt_wf,species,models):
+    P = PT["P"]
+    
+    # equilibrium constants
+    K1_ = mdv.KHOg(PT,models)
+    K2_ = mdv.KCOg(PT,models)
+    K3_ = mdv.KCOHg(PT,models)
+    K4_ = mdv.C_H2O(PT,melt_wf,species,models)
+    K5_ = mdv.C_CO3(PT,melt_wf,species,models)
+    K6_ = mdv.KOSg(PT,models)
+    K7_ = mdv.KHOSg(PT,models)
+    K8_ = mdv.C_S(PT,melt_wf,species,models)/1000000.0
+    K9_ = (mdv.C_SO4(PT,melt_wf,species,models)/1000000.0)
+    K10_ = mdv.KOCSg(PT,models)
+    K11_ = mdv.KOSg2(PT,models) 
+    K12_ = mdv.KHOm(PT,melt_wf,species,models)
+    K13_ = mdv.C_H2(PT,melt_wf,species,models)
+    KD1_, KD2, y = mdv.FefO2_KC91_EqA_terms(PT,melt_wf,species,models)
+   
+    # fugacity coefficients
+    y_CO_ = mdv.y_CO(PT,species,models)
+    y_O2_ = mdv.y_O2(PT,species,models)
+    y_CO2_ = mdv.y_CO2(PT,species,models)
+    y_CH4_ = mdv.y_CH4(PT,species,models)
+    y_H2O_ = mdv.y_H2O(PT,species,models)
+    y_H2_ = mdv.y_H2(PT,species,models)
+    y_S2_ = mdv.y_S2(PT,species,models)
+    y_SO2_ = mdv.y_SO2(PT,species,models)
+    y_H2S_ = mdv.y_H2S(PT,species,models)
+    y_OCS_ = mdv.y_OCS(PT,species,models)
+    y_SO3_ = mdv.y_SO3(PT,species,models)
+    
+    # molecular masses
+    M_H = species.loc['H','M']
+    M_C = species.loc['C','M']
+    M_O = species.loc['O','M']
+    M_S = species.loc['S','M']
+    M_Fe = species.loc['Fe','M']
+    M_O2 = species.loc['O2','M']
+    M_CO = species.loc['CO','M']
+    M_OH = species.loc['OH','M']
+    M_H2O = species.loc['H2O','M']
+    M_H2 = species.loc['H2','M']
+    M_CO2 = species.loc['CO2','M']
+    M_CH4 = species.loc['CH4','M']
+    M_S2 = species.loc['S2','M']
+    M_SO2 = species.loc['SO2','M']
+    M_SO3 = species.loc['SO3','M']
+    M_H2S = species.loc['H2S','M']
+    M_FeO = species.loc['FeO','M']
+    M_FeO15 = species.loc['FeO1.5','M']
+    M_OCS = species.loc['OCS','M']
+    M_m_ = mg.M_m_SO(melt_wf,species)
+    M_m_ox = mg.M_m_ox(melt_wf,species,models)
+    
+    xg_O2_ = fO2/(P*y_O2_)
+    
+    if melt_wf["H2OT"] > 0.:
+        wm_H2O_ = melt_wf["H2OT"]
+        xm_H2O_ = mg.xm_H2OT_so(melt_wf,species)
+        wm_H2_, xm_H2_, wm_H2Omol_, xm_H2Omol_, wm_OH_, xm_OH_ = 0., 0., 0., 0., 0., 0.
+        fH2O = mg.f_H2O(PT,melt_wf,species,models)
+        xg_H2O_ = fH2O/(y_H2O_*P)
+        xg_H2_ = fH2O/(K1_*fO2**0.5*y_H2_*P)
+        a = 1.
+        b = (K6_*fO2)/(y_SO2_*P*(y_S2_*P)**0.5) + (K7_*fH2O)/(y_H2S_*P*fO2**0.5*(y_S2_*P)**0.5)
+        c = xg_O2_ + xg_H2O_ + xg_H2_ - 1.
+    else:
+        wm_H2O_, xm_H2O_, wm_H2_, xm_H2_, wm_H2Omol_, xm_H2Omol_, wm_OH_, xm_OH_, xg_H2_, xg_H2O_, xg_H2S_ = 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0. 
+        a = 1.
+        b = (K6_*(y_S2_*P)**0.5*xg_O2_*y_O2_)/y_SO2_
+        c = xg_O2_ - 1.
+
+    x = (-b + (b**2 - 4.*a*c)**0.5)/(2.*a)
+    xg_S2_ = x**2
+    xg_SO2_ = (K6_*(xg_S2_*P*y_S2_)**0.5*(xg_O2_*P*y_O2_))/(y_SO2_*P)
+    wm_S_ = K8_*((y_S2_*xg_S2_)/(y_O2_*xg_O2_))**0.5
+    wm_SO3_ = (K9_*(y_S2_*xg_S2_*P)**0.5*(y_O2_*xg_O2_*P)**1.5)*(M_SO3/M_S)
+    wm_ST_ = wm_S_ + ((M_S*wm_SO3_)/M_SO3)
+    S62 = (wm_SO3_/M_SO3)/(wm_S_/M_S)
+    S6T = S62/(1+S62)
+    Xg_t = xg_SO2_*M_SO2 + xg_S2_*M_S2 + xg_O2_*M_O2
+    xg_SO3_ = (K11_*(y_O2_*xg_O2_)**1.5*(y_S2_*xg_S2_)**0.5*P)/y_SO3_
+    if melt_wf["H2OT"] > 0.:
+        xg_H2S_ = (K7_*fH2O*(xg_S2_*y_S2_*P)**0.5)/(fO2**0.5*y_H2S_*P)
+    
+    wm_CO2_, xm_CO2_, xg_CO_, xg_CO2_, xg_CH4_, xg_OCS_, Xm_t, Xm_t_ox = 0., 0., 0., 0., 0., 0., 0., 0.
+    wt_H_, wt_C_, wt_S_, wt_g  = "na", "na", "na", "na"
+    
+    gas = {"xg_O2":xg_O2_, "xg_S2":xg_S2_, "xg_SO2":xg_SO2_, "xg_SO3":xg_SO3_, "xg_H2":xg_H2_, "xg_H2O":xg_H2O_, "xg_H2S":xg_H2S_, "xg_CO":xg_CO_, "xg_CO2":xg_CO2_, "xg_CH4":xg_CH4_, "xg_OCS":xg_OCS_,"wt_g":wt_g, "Xg_t":Xg_t}
+    
+    melt = {"wm_S":wm_S_, "wm_SO3":wm_SO3_, "wm_ST":wm_ST_, "S6T":S6T, "wm_H2O":wm_H2O_, "xm_H2O":xm_H2O_, "wm_H2":wm_H2_, "xm_H2":xm_H2_, "wm_H2Omol":wm_H2Omol_, "xm_H2Omol":xm_H2Omol_, "wm_OH":wm_OH_, "xm_OH":xm_OH_, "wm_CO2":wm_CO2_, "xm_CO2":xm_CO2_, "Xm_t":Xm_t, "Xm_t_ox":Xm_t_ox, "wt_C":wt_C_, "wt_H":wt_H_, "wt_S":wt_S_} 
+    
+    return gas, melt