VolFe 0.2__py3-none-any.whl

VolFe/melt_gas.py

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+# melt_gas.py
+
+import pandas as pd
+import numpy as np
+import gmpy2 as gp
+import math
+
+#import model_dependent_variables as mdv
+import VolFe.model_dependent_variables as mdv
+
+### TO SORT ###
+# species X solubility
+# species X fugacity coefficient
+
+################
+### Contents ###
+################
+
+# Fugacity, mole fraction, partial pressure
+# Speciation 
+# Converting gas and melt compositions
+# Volume and density
+
+#################################################################################################################################
+########################################### FUGACITY, MOLE FRACTION, PARTIAL PRESSURE ###########################################
+#################################################################################################################################
+
+def f_H2O(PT,melt_wf,species,models):
+    
+    """ 
+    Calculates fugacity of water in the vapor from concentration of water in the melt
+
+
+    Parameters
+    ----------
+    PT: pandas.DataFrame
+        Dataframe of pressure-temperature conditions: pressure (bars) as "P" and temperature ('C) as "T". 
+        
+    melt_wf: pandas.DataFrame
+        Dataframe of melt composition. WHAT.
+        
+    species: pandas.DataFrame
+        Dataframe of species.csv file.
+    
+    models: pandas.DataFrame
+        Dataframe of models.csv file.
+
+    Returns
+    -------
+    fH2O in bars as <class 'mpfr'>
+
+    """
+    
+    Hspeciation = models.loc["Hspeciation","option"]
+    if Hspeciation == "none": # fH2O = xmH2OT^2/CH2O
+        value = ((xm_H2OT_so(melt_wf,species))**2.0)/mdv.C_H2O(PT,melt_wf,species,models)
+        return value
+    elif Hspeciation == "linear": # fH2O = xmH2OT/CH2O
+        value = xm_H2OT_so(melt_wf,species)/mdv.C_H2O(PT,melt_wf,species,models)
+        return value        
+    else: # regular or ideal: fH2O = xmH2Omol/CH2O
+        value = xm_H2Omol_so(PT,melt_wf,species,models)/mdv.C_H2O(PT,melt_wf,species,models)
+        return value
+    
+def f_CO2(PT,melt_wf,species,models):
+    CO3model = models.loc["carbon dioxide","option"]
+    wm_CO2 = 100.*melt_wf['CO2']
+    if CO3model == "Shishkina14": # wtppm CO2 modified from Shishkina et al. (2014) Chem. Geol. 388:112-129
+        f = (wm_CO2*10000.0)/mdv.C_CO3(PT,melt_wf,species,models)
+    else: # fCO2 = xmCO2/C_CO3
+        f = xm_CO2_so(melt_wf,species)/mdv.C_CO3(PT,melt_wf,species,models)
+    return f
+
+def f_S2(PT,melt_wf,species,models): # wtppm S2- NOT mole fraction due to parameterisation by O'Neill (2020)
+    K = mdv.C_S(PT,melt_wf,species,models)/1000000.
+    fS2 = ((melt_wf["S2-"]/K)**2.)*mdv.f_O2(PT,melt_wf,species,models)
+    return fS2
+    
+def f_H2(PT,melt_wf,species,models):
+    K = mdv.KHOg(PT,models)
+    return f_H2O(PT,melt_wf,species,models)/(K*mdv.f_O2(PT,melt_wf,species,models)**0.5)
+
+def f_CO(PT,melt_wf,species,models):
+    K = mdv.KCOg(PT,models)
+    return f_CO2(PT,melt_wf,species,models)/(K*mdv.f_O2(PT,melt_wf,species,models)**0.5)
+
+def f_H2S(PT,melt_wf,species,models):
+    K = mdv.KHOSg(PT,models)
+    return (K*f_S2(PT,melt_wf,species,models)**0.5*f_H2O(PT,melt_wf,species,models))/mdv.f_O2(PT,melt_wf,species,models)**0.5
+
+def f_SO2(PT,melt_wf,species,models):
+    K = mdv.KOSg(PT,models)
+    return K*mdv.f_O2(PT,melt_wf,species,models)*f_S2(PT,melt_wf,species,models)**0.5
+
+def f_SO3(PT,melt_wf,species,models):
+    K = mdv.KOSg2(PT,models)
+    return K*(mdv.f_O2(PT,melt_wf,species,models))**1.5*(f_S2(PT,melt_wf,species,models))**0.5
+
+def f_CH4(PT,melt_wf,species,models):
+    K = mdv.KCOHg(PT,models)
+    return (f_CO2(PT,melt_wf,species,models)*f_H2O(PT,melt_wf,species,models)**2.0)/(K*mdv.f_O2(PT,melt_wf,species,models)**2.0)
+
+def f_OCS(PT,melt_wf,species,models):
+    OCSmodel = models.loc["carbonylsulfide","option"]
+    K = mdv.KOCSg(PT,models)
+    if OCSmodel == "COHS":
+        if f_H2O(PT,melt_wf,species,models) > 0.0:
+            return (f_CO2(PT,melt_wf,species,models)*f_H2S(PT,melt_wf,species,models))/(f_H2O(PT,melt_wf,species,models)*K)
+        else:
+            return 0.0
+    else:
+        if f_CO2(PT,melt_wf,species,models) > 0.0:
+            return ((f_CO(PT,melt_wf,species,models)**3.0)*f_SO2(PT,melt_wf,species,models))/((f_CO2(PT,melt_wf,species,models)**2.0)*K)
+        else:
+            return 0.0
+        
+def f_X(PT,melt_wf,species,models):
+    K = mdv.C_X(PT,melt_wf,species,models)/1000000.
+    f_X = melt_wf["XT"]/K
+    return f_X
+
+
+#######################
+### oxygen fugacity ###
+#######################
+
+# buffers
+def fO22Dbuffer(PT,fO2,buffer,models):
+    if buffer == "NNO":
+        return math.log10(fO2) - mdv.NNO(PT,models)
+    elif buffer == "FMQ":
+        return math.log10(fO2) - mdv.FMQ(PT,models)
+def Dbuffer2fO2(PT,D,buffer,model):
+    if buffer == "NNO":
+        return 10.0**(D + mdv.NNO(PT,model))
+    elif buffer == "FMQ":
+        return 10.0**(D + mdv.FMQ(PT,model))
+        
+def S6S2_2_fO2(S62,melt_wf,PT,species,models):
+    CSO4 = mdv.C_SO4(PT,melt_wf,species,models)
+    CS = mdv.C_S(PT,melt_wf,species,models)
+    if models.loc["H2S_m","option"] == "no":
+        fO2 = ((S62*CS)/CSO4)**0.5
+    elif models.loc["H2S_m","option"] == "yes":
+        KHS = mdv.KHOSg(PT,models)
+        CH2S = mdv.C_H2S(PT,melt_wf,species,models)
+        CH2OT = mdv.C_H2O(PT,melt_wf,species,models)
+        xmH2O = xm_H2OT_so(melt_wf,species)
+        W = (CSO4/((KHS*CH2S*(xmH2O**2./CH2OT)) + CS))
+        fO2 = (S62/W)**0.5
+    return fO2
+    
+    
+########################        
+### partial pressure ###
+########################
+
+def p_H2(PT,melt_wf,species,models):
+    return f_H2(PT,melt_wf,species,models)/mdv.y_H2(PT,species,models)
+def p_H2O(PT,melt_wf,species,models):
+    return f_H2O(PT,melt_wf,species,models)/mdv.y_H2O(PT,species,models)
+def p_O2(PT,melt_wf,species,models):
+    return mdv.f_O2(PT,melt_wf,species,models)/mdv.y_O2(PT,species,models)
+def p_SO2(PT,melt_wf,species,models):
+    return f_SO2(PT,melt_wf,species,models)/mdv.y_SO2(PT,species,models)
+def p_S2(PT,melt_wf,species,models):
+    return f_S2(PT,melt_wf,species,models)/mdv.y_S2(PT,species,models)
+def p_H2S(PT,melt_wf,species,models):
+    return f_H2S(PT,melt_wf,species,models)/mdv.y_H2S(PT,species,models)
+def p_CO2(PT,melt_wf,species,models):
+    return f_CO2(PT,melt_wf,species,models)/mdv.y_CO2(PT,species,models)
+def p_CO(PT,melt_wf,species,models):
+    return f_CO(PT,melt_wf,species,models)/mdv.y_CO(PT,species,models)
+def p_CH4(PT,melt_wf,species,models):
+    return f_CH4(PT,melt_wf,species,models)/mdv.y_CH4(PT,species,models)
+def p_OCS(PT,melt_wf,species,models):
+    return f_OCS(PT,melt_wf,species,models)/mdv.y_OCS(PT,species,models)
+def p_X(PT,melt_wf,species,models):
+    return f_X(PT,melt_wf,species,models)/mdv.y_X(PT,species,models)
+
+def p_tot(PT,melt_wf,species,models):
+    return p_H2(PT,melt_wf,species,models) + p_H2O(PT,melt_wf,species,models) + p_O2(PT,melt_wf,species,models) + p_SO2(PT,melt_wf,species,models) + p_S2(PT,melt_wf,species,models) + p_H2S(PT,melt_wf,species,models) + p_CO2(PT,melt_wf,species,models) + p_CO(PT,melt_wf,species,models) + p_CH4(PT,melt_wf,species,models) + p_OCS(PT,melt_wf,species,models) + p_X(PT,melt_wf,species,models)
+
+
+############################       
+### vapor molar fraction ###
+############################
+
+def xg_H2(PT,melt_wf,species,models):
+    return p_H2(PT,melt_wf,species,models)/PT['P']
+def xg_H2O(PT,melt_wf,species,models):
+    return p_H2O(PT,melt_wf,species,models)/PT['P']
+def xg_O2(PT,melt_wf,species,models):
+    return p_O2(PT,melt_wf,species,models)/PT['P']
+def xg_SO2(PT,melt_wf,species,models):
+    return p_SO2(PT,melt_wf,species,models)/PT['P']
+def xg_S2(PT,melt_wf,species,models):
+    return p_S2(PT,melt_wf,species,models)/PT['P']
+def xg_H2S(PT,melt_wf,species,models):
+    return p_H2S(PT,melt_wf,species,models)/PT['P']
+def xg_CO2(PT,melt_wf,species,models):
+    return p_CO2(PT,melt_wf,species,models)/PT['P']
+def xg_CO(PT,melt_wf,species,models):
+    return p_CO(PT,melt_wf,species,models)/PT['P']
+def xg_CH4(PT,melt_wf,species,models):
+    return p_CH4(PT,melt_wf,species,models)/PT['P']
+def xg_OCS(PT,melt_wf,species,models):
+    return p_OCS(PT,melt_wf,species,models)/PT['P']
+def xg_X(PT,melt_wf,species,models):
+    return p_X(PT,melt_wf,species,models)/PT['P']
+def Xg_tot(PT,melt_wf,species,models):
+    species_X = models.loc["species X","option"]
+    Xg_t = xg_CO2(PT,melt_wf,species,models)*species.loc["CO2","M"] + xg_CO(PT,melt_wf,species,models)*species.loc["CO","M"] + xg_O2(PT,melt_wf,species,models)*species.loc["O2","M"] + xg_H2O(PT,melt_wf,species,models)*species.loc["H2O","M"] + xg_H2(PT,melt_wf,species,models)*species.loc["H2","M"] + xg_CH4(PT,melt_wf,species,models)*species.loc["CH4","M"] + xg_SO2(PT,melt_wf,species,models)*species.loc["SO2","M"] + xg_S2(PT,melt_wf,species,models)*species.loc["S2","M"] + xg_H2S(PT,melt_wf,species,models)*species.loc["H2S","M"] + xg_OCS(PT,melt_wf,species,models)*species.loc["OCS","M"] + xg_X(PT,melt_wf,species,models)*species.loc[species_X,"M"]
+    return Xg_t
+
+
+##########################
+### melt mole fraction ###
+##########################
+
+# totals
+def wm_vol(melt_wf): # wt% total volatiles in the melt
+    wm_H2OT = 100.*melt_wf["H2OT"]
+    wm_CO2 = 100.*melt_wf["CO2"]
+    return wm_H2OT + wm_CO2 #+ wm_S(wm_ST) + wm_SO3(wm_ST,species)
+def wm_nvol(melt_wf): # wt% total of non-volatiles in the melt
+    return 100. - wm_vol(melt_wf)
+
+# molecular mass on a singular oxygen basis
+def M_m_SO(melt_wf,species):
+    # single oxide, no volatiles, all Fe as FeOT
+    melt_comp = melt_single_O(melt_wf,species,"no","no")
+    M_m = 1./melt_comp["Xmtot"]
+    return M_m
+
+# molecular mass on a oxide basis
+def M_m_ox(melt_wf,species,models): # no volatiles, all Fe as FeOT
+    melt_comp = melt_mole_fraction(melt_wf,species,models,"no","no") 
+    M_m = 1./melt_comp["mol_tot"]
+    return M_m
+    
+# Number of moles in the melt
+def Xm_H2OT(melt_wf,species):
+    wm_H2OT = 100.*melt_wf['H2OT']
+    return wm_H2OT/species.loc["H2O","M"]
+def Xm_CO2(melt_wf,species):
+    wm_CO2 = 100.*melt_wf['CO2']
+    return wm_CO2/species.loc["CO2","M"]
+
+# Mole fraction in the melt based on mixing between volatile-free melt on a singular oxygen basis and volatiles
+def Xm_m_so(melt_wf,species): # singular oxygen basis
+    return wm_nvol(melt_wf)/M_m_SO(melt_wf,species)    
+def Xm_tot_so(melt_wf,species):
+    return Xm_H2OT(melt_wf,species) + Xm_CO2(melt_wf,species) + Xm_m_so(melt_wf,species)
+def xm_H2OT_so(melt_wf,species):
+    return Xm_H2OT(melt_wf,species)/Xm_tot_so(melt_wf,species)
+def xm_CO2_so(melt_wf,species):
+    return Xm_CO2(melt_wf,species)/Xm_tot_so(melt_wf,species)
+def xm_melt_so(melt_wf,species):
+    return Xm_m_so(melt_wf,species)/Xm_tot_so(melt_wf,species)
+def Xm_t_so(melt_wf,species):
+    return xm_H2OT_so(melt_wf,species)*species.loc["H2O","M"] + xm_CO2_so(melt_wf,species)*species.loc["CO2","M"] + xm_melt_so(melt_wf,species)*M_m_SO(melt_wf,species)
+
+################################################################################################################################
+########################################################## SPECIATION ##########################################################
+################################################################################################################################
+
+def ratio2overtotal(x):
+    return x/x+1.
+
+def overtotal2ratio(x):
+    return x/(1.-x)
+
+###########################
+### hydrogen speciation ###
+###########################
+
+def xm_OH_so(PT,melt_wf,species,models):
+    Hspeciation = models.loc["Hspeciation","option"]
+    Hspeccomp = models.loc["Hspeccomp","option"]
+    T_K = PT['T']+273.15
+    wm_H2OT = 100.*melt_wf['H2OT']
+    
+    Z = xm_H2OT_so(melt_wf,species)
+    
+    def f(A, B, C, Z, x): # regular solution model rearranged to equal 0 to solve for xm_OH
+        return (A + B*x + C*(Z - 0.5*x) + gp.log((x**2.0)/((Z - 0.5*x)*(1.0 - Z - 0.5*x))))
+
+    def df(B, C, Z, x): # derivative of above
+        return (B - 0.5*C - (2.0/x) + (0.5/(Z-0.5*x) + (0.5/(1.0-Z-0.5*x))))
+
+    def dx(A,B,C,x):
+        return (abs(0-f(A, B, C, Z, x)))
+ 
+    def nr(A,B,C,x0,e1):
+        delta1 = dx(A,B,C,x0)
+        while delta1 > e1:
+            x0 = x0 - f(A, B, C, Z, x0)/df(B, C, Z, x0)
+            delta1 = dx(A,B,C,x0)
+        return x0
+    
+    if Z == 0.0: 
+        return 0.0
+    elif Hspeciation == "ideal": # ideal mixture from Silver & Stolper (1985) J. Geol. 93(2) 161-177
+        K = mdv.KHOm(T,melt_wf,species,models)
+        return (0.5 - (0.25 - ((K - 4.0)/K)*(Z - Z**2.0))**0.5)/((K - 4.0)/(2.0*K)) 
+    elif Hspeciation == "none": # all OH-
+        return 0.0
+    
+    elif Hspeciation == "regular": # else use regular solution model from Silver & Stolper (1989) J.Pet. 30(3)667-709
+        tol = 0.000001 #tolerance
+        K = mdv.KHOm(PT,melt_wf,species,models)
+        x0 = (0.5 - (0.25 - ((K - 4.0)/K)*(Z - Z**2.0))**0.5)/((K - 4.0)/(2.0*K))
+        R = 83.15 #cm3.bar/mol.K
+        A, B, C = mdv.KregH2O(PT,melt_wf,species,models)
+        return nr(A,B,C,x0,tol)
+
+def xm_H2Omol_so(PT,melt_wf,species,models):
+    Z = xm_H2OT_so(melt_wf,species)
+    return Z - 0.5*xm_OH_so(PT,melt_wf,species,models)
+
+def wm_H2Omol_OH(PT,melt_wf,species,models): # wt fraction
+    H2Omol = xm_H2Omol_so(PT,melt_wf,species,models)*species.loc["H2O","M"]
+    OH = xm_OH_so(PT,melt_wf,species,models)*species.loc["OH","M"]
+    melt = xm_melt_so(melt_wf,species)*M_m_SO(melt_wf,species)
+    CO2T = xm_CO2_so(melt_wf,species)
+    wm_H2Omol = H2Omol/(H2Omol + OH + melt + CO2T)
+    wm_OH = OH/(H2Omol + OH + melt + CO2T)
+    return wm_H2Omol, wm_OH
+
+#########################
+### carbon speciation ###
+#########################
+
+def xm_CO32_CO2mol(PT,melt_wf,species,models): # mole fraction
+    xm_CO2T = xm_CO2_so(melt_wf,species)
+    xm_H2OT = xm_H2OT_so(melt_wf,species)
+    if models.loc["Cspeccomp","option"] == "basalt":
+        xm_CO32 = xm_CO2T
+        xm_CO2mol = 0.
+    elif models.loc["Cspeccomp","option"] == "rhyolite":
+        xm_CO32 = 0.
+        xm_CO2mol = xm_CO2T
+    else: 
+        K = mdv.KCOm(PT,melt_wf,species,models)
+        xm_CO32 = (K*xm_CO2T*(1.-xm_CO2T-xm_H2OT))/(1.+ K*(1.-xm_CO2T-xm_H2OT))
+        xm_CO2mol = xm_CO2T - xm_CO32
+    return xm_CO32, xm_CO2mol
+
+def wm_CO32_CO2mol(PT,melt_wf,species,models): # wt fraction
+    xm_CO32, xm_CO2mol = xm_CO32_CO2mol(PT,melt_wf,species,models)
+    CO2mol = xm_CO2mol*species.loc["CO2","M"]
+    CO2carb = xm_CO32*species.loc["CO2","M"]
+    melt = xm_melt_so(melt_wf,species)*M_m_SO(melt_wf,species)
+    H2OT = xm_H2OT_so(melt_wf,species)*species.loc["H2O","M"]
+    wm_CO2mol = CO2mol/(CO2mol + CO2carb + H2OT + melt)
+    wm_CO2carb = CO2carb/(CO2mol + CO2carb + H2OT + melt)   
+    return wm_CO2carb, wm_CO2mol 
+
+##########################
+### sulfur speciation ###
+##########################
+
+def S6S2(PT,melt_wf,species,models):
+    T_K = PT['T']+273.15
+    model = models.loc["sulfate","option"]
+    if model == "Nash19":
+        A, B = mdv.S_Nash19_terms(PT)
+        result = 10.**(A*math.log10(Fe3Fe2(melt_wf)) + B)
+    else:
+        CSO4 = mdv.C_SO4(PT,melt_wf,species,models)
+        CS = mdv.C_S(PT,melt_wf,species,models)
+        fO2 = mdv.f_O2(PT,melt_wf,species,models)
+        if models.loc["H2S_m","option"] == "no":
+            result = (CSO4/CS)*fO2**2.
+        elif models.loc["H2S_m","option"] == "yes":
+            KHS = mdv.KHOSg(PT,models)
+            CH2S = mdv.C_H2S(PT,melt_wf,species,models)
+            CH2OT = mdv.C_H2O(PT,melt_wf,species,models)
+            xmH2O = xm_H2OT_so(melt_wf,species)
+            result = (CSO4/((KHS*CH2S*(xmH2O**2./CH2OT)) + CS))*fO2**2.
+    return result
+    
+def S6ST(PT,melt_wf,species,models):
+    S6S2_ = S6S2(PT,melt_wf,species,models)
+    return S6S2_/(S6S2_+1.)
+
+def wm_S(PT,melt_wf,species,models):
+    wm_ST = 100.*melt_wf['ST']
+    S6ST_ = S6ST(PT,melt_wf,species,models)
+    return wm_ST*(1.0-S6ST_)
+
+def wm_SO3(PT,melt_wf,species,models):
+    wm_ST = 100.*melt_wf['ST']
+    S6ST_ = S6ST(PT,melt_wf,species,models)    
+    return ((wm_ST*S6ST_)/species.loc["S","M"])*species.loc["SO3","M"]
+
+
+#######################
+### iron speciation ###
+#######################
+
+def Fe3Fe2(melt_wf):
+    Fe3FeT = melt_wf['Fe3FeT']
+    return Fe3FeT/(1.0 - Fe3FeT)
+
+def Wm_FeT(melt_wf,species):
+    if melt_wf["FeOT"] > 0.0:
+        return (melt_wf["FeOT"]/species.loc["FeO","M"])*species.loc["Fe","M"]
+    elif melt_wf["Fe2O3T"] > 0.0:
+        return (melt_wf["Fe2O3T"]/species.loc["Fe2O3","M"])*species.loc["Fe","M"]
+    else:
+        return ((melt_wf["FeO"]/species.loc["FeO","M"]) + (melt_wf["Fe2O3"]/species.loc["Fe2O3","M"]))*species.loc["Fe","M"]
+
+def Wm_FeO(melt_wf,species):
+    Fe3FeT = melt_wf['Fe3FeT']
+    return (Wm_FeT(melt_wf,species)/species.loc["Fe","M"])*(1.0-Fe3FeT)*species.loc["FeO","M"]
+
+def Wm_Fe2O3(melt_wf,species):
+    Fe3FeT = melt_wf['Fe3FeT']
+    return (Wm_FeT(melt_wf,species)/species.loc["Fe","M"])*Fe3FeT*species.loc["Fe2O3","M"]
+
+def Wm_FeOT(melt_wf,species):
+    return (Wm_FeT(melt_wf,species)/species.loc["Fe","M"])*species.loc["FeO","M"]
+
+def wm_Fe_nv(melt_wf,species): # no volatiles
+    Wm_tot = melt_wf["SiO2"] + melt_wf["TiO2"] + melt_wf["Al2O3"] + melt_wf["MnO"] + melt_wf["MgO"] + melt_wf["MnO"] + melt_wf["CaO"] + melt_wf["Na2O"] + melt_wf["K2O"] + melt_wf["P2O5"] + Wm_FeO(melt_wf,species) + Wm_Fe2O3(melt_wf,species)
+    FeT = species.loc["Fe","M"]*((2.0*Wm_Fe2O3(melt_wf,species)/species.loc["Fe2O3","M"]) + (Wm_FeO(melt_wf,species)/species.loc["FeO","M"]))
+    return 100.0*FeT/Wm_tot
+
+def Fe3FeT_i(PT,melt_wf,species,models):
+    model = models.loc["fO2","option"]
+    T_K = PT['T']+273.15
+    
+    if model == "buffered":
+        fO2 = 10**(melt_wf["logfO2_i"])
+        return mdv.fO22Fe3FeT(fO2,PT,melt_wf,species,models)
+    else:
+        if pd.isnull(melt_wf["Fe3FeT_i"]) == False:
+            return melt_wf["Fe3FeT_i"]
+        elif pd.isnull(melt_wf["logfO2_i"]) == False:
+            fO2 = 10.0**(melt_wf["logfO2_i"])
+            return mdv.fO22Fe3FeT(fO2,PT,melt_wf,species,models)
+        elif pd.isnull(melt_wf["DNNO"]) == False:
+            D = melt_wf["DNNO"]
+            fO2 = Dbuffer2fO2(PT,D,"NNO",models)
+            return mdv.fO22Fe3FeT(fO2,PT,melt_wf,species,models)
+        elif pd.isnull(melt_wf["DFMQ"]) == False:
+            D = melt_wf["DFMQ"]
+            fO2 = Dbuffer2fO2(PT,D,"FMQ",models)
+            return mdv.fO22Fe3FeT(fO2,PT,melt_wf,species,models)
+        elif pd.isnull(melt_wf["S6ST_i"]) == False:
+            S6T = melt_wf["S6ST_i"]
+            S62 = overtotal2ratio(S6T)
+            fO2 = S6S2_2_fO2(S62,melt_wf,PT,species,models)
+            return mdv.fO22Fe3FeT(fO2,PT,melt_wf,species,models)
+        else:
+            return ((2.0*melt_wf["Fe2O3"])/species.loc["Fe2O3","M"])/(((2.0*melt_wf["Fe2O3"])/species.loc["Fe2O3","M"]) + (melt_wf["FeO"]/species.loc["FeO","M"]))
+        
+    
+#################################################################################################################################
+############################################## converting gas and melt compositions #############################################
+#################################################################################################################################
+
+# C/S ratio of the vapor
+def gas_CS(PT,melt_wf,species,models):
+    S_values = ((2.*xg_S2(PT,melt_wf,species,models))+xg_SO2(PT,melt_wf,species,models)+xg_OCS(PT,melt_wf,species,models)+xg_H2S(PT,melt_wf,species,models))
+    if S_values > 0:
+        xgCS = (xg_CO(PT,melt_wf,species,models)+xg_CO2(PT,melt_wf,species,models)+xg_OCS(PT,melt_wf,species,models)+xg_CH4(PT,melt_wf,species,models))/S_values
+    else:
+        xgCS = ""
+    return xgCS
+
+def gas_CS_alt(xg):
+    S_values = ((2.*xg["S2"])+xg["SO2"]+xg["OCS"]+xg["H2S"])
+    if S_values > 0:
+        xgCS = (xg["CO"]+xg["CO2"]+xg["OCS"]+xg["CH4"])/S_values
+    else:
+        xgCS = ""
+    return xgCS
+
+# all carbon as CO2 and all hydrogen as H2O
+def melt_H2O_CO2_eq(melt_wf,species):
+    wmCO2eq = melt_wf["CO2"] + species.loc["CO2","M"]*((melt_wf["CO"]/species.loc["CO","M"])+(melt_wf["CH4"]/species.loc["CH4","M"]))
+    wmH2Oeq = melt_wf["H2OT"] + species.loc["H2O","M"]*((melt_wf["H2"]/species.loc["H2","M"])+(2.*melt_wf["CH4"]/species.loc["CH4","M"])+(melt_wf["H2S"]/species.loc["H2S","M"]))
+    return wmCO2eq, wmH2Oeq
+
+# calculate weight fraction of species in the gas
+def gas_wf(gas_mf,species,models):
+    wg_O2 = (species.loc["O2","M"]*gas_mf["O2"])/gas_mf["Xg_t"]
+    wg_H2 = (species.loc["H2","M"]*gas_mf["H2"])/gas_mf["Xg_t"]
+    wg_H2O = (species.loc["H2O","M"]*gas_mf["H2O"])/gas_mf["Xg_t"]
+    wg_H2S = (species.loc["H2S","M"]*gas_mf["H2S"])/gas_mf["Xg_t"]
+    wg_S2 = (species.loc["S2","M"]*gas_mf["S2"])/gas_mf["Xg_t"]
+    wg_SO2 = (species.loc["SO2","M"]*gas_mf["SO2"])/gas_mf["Xg_t"]
+    wg_CO2 = (species.loc["CO2","M"]*gas_mf["CO2"])/gas_mf["Xg_t"]
+    wg_CO = (species.loc["CO","M"]*gas_mf["CO"])/gas_mf["Xg_t"]
+    wg_CH4 = (species.loc["CH4","M"]*gas_mf["CH4"])/gas_mf["Xg_t"]
+    wg_OCS = (species.loc["OCS","M"]*gas_mf["OCS"])/gas_mf["Xg_t"]
+    species_X = models.loc["species X","option"]
+    wg_X = (species.loc[species_X,"M"]*gas_mf["X"])/gas_mf["Xg_t"]
+    result = {"wg_O2":wg_O2, "wg_H2":wg_H2, "wg_H2O":wg_H2O, "wg_H2S":wg_H2S, "wg_S2":wg_S2, "wg_SO2":wg_SO2, "wg_CO2":wg_CO2, "wg_CO":wg_CO, "wg_CH4":wg_CH4, "wg_OCS":wg_OCS, "wg_X":wg_X}
+    return result
+
+# calculate weight fraction of species in the gas relative to total system
+def gas_wft(gas_mf,species):
+    gaswf = gas_wf(gas_mf,species,models)
+    wgt_O2 = gaswf["wg_O2"]*gas_mf['wt_g']
+    wgt_H2 = gaswf["wg_H2"]*gas_mf['wt_g']
+    wgt_H2O = gaswf["wg_H2O"]*gas_mf['wt_g']
+    wgt_H2S = gaswf["wg_H2S"]*gas_mf['wt_g']
+    wgt_S2 = gaswf["wg_S2"]*gas_mf['wt_g']
+    wgt_SO2 = gaswf["wg_SO2"]*gas_mf['wt_g']
+    wgt_CO2 = gaswf["wg_CO2"]*gas_mf['wt_g']
+    wgt_CO = gaswf["wg_CO"]*gas_mf['wt_g']
+    wgt_CH4 = gaswf["wg_CH4"]*gas_mf['wt_g']
+    wgt_OCS = gaswf["wg_OCS"]*gas_mf['wt_g']
+    wgt_X = gaswf["wg_X"]*gas_mf['wt_g']
+    result = {"wgt_O2":wgt_O2, "wgt_H2":wgt_H2, "wgt_H2O":wgt_H2O, "wgt_H2S":wgt_H2S, "wgt_S2":wgt_S2, "wgt_SO2":wgt_SO2, "wgt_CO2":wgt_CO2, "wgt_CO":wgt_CO, "wgt_CH4":wgt_CH4, "wgt_OCS":wgt_OCS, "wgt_X":wgt_X}
+    return result
+
+def gas_weight(gas_mf,bulk_wf,species):
+    gaswft = gas_wft(gas_mf,species)
+    Wg_O2 = gaswtf["wgt_O2"]*bulk_wf['Wt']
+    Wg_H2 = gaswtf["wgt_H2"]*bulk_wf['Wt']
+    Wg_H2O = gaswtf["wgt_H2O"]*bulk_wf['Wt']
+    Wg_H2S = gaswtf["wgt_H2S"]*bulk_wf['Wt']
+    Wg_S2 = gaswtf["wgt_S2"]*bulk_wf['Wt']
+    Wg_SO2 = gaswtf["wgt_SO2"]*bulk_wf['Wt']
+    Wg_CO2 = gaswtf["wgt_CO2"]*bulk_wf['Wt']
+    Wg_CO = gaswtf["wgt_CO"]*bulk_wf['Wt']
+    Wg_CH4 = gaswtf["wgt_CH4"]*bulk_wf['Wt']
+    Wg_OCS = gaswtf["wgt_OCS"]*bulk_wf['Wt']
+    Wg_X = gaswtf["wgt_X"]*bulk_wf['Wt']
+    Wg_t = gas_mf['wt_g']*bulk_wf['Wt']
+    result = {"Wg_O2":Wg_O2, "Wg_H2":Wg_H2, "Wg_H2O":Wg_H2O, "Wg_H2S":Wg_H2S, "Wg_S2":Wg_S2, "Wg_SO2":Wg_SO2, "Wg_CO2":Wg_CO2, "Wg_CO":Wg_CO, "Wg_CH4":Wg_CH4, "Wg_OCS":Wg_OCS, "Wg_X":Wg_X,"Wg_t":Wg_t}
+    return result
+
+def gas_moles(gas_mf,bulk_wf,species,models):
+    gasw = gas_weight(gas_mf,bulk_wf,species)
+    Xg_O2 = gasw["Wg_O2"]/species.loc["O2","M"]
+    Xg_H2O = gasw["Wg_H2O"]/species.loc["H2O","M"]
+    Xg_H2 = gasw["Wg_H2"]/species.loc["H2","M"]
+    Xg_H2S = gasw["Wg_H2S"]/species.loc["H2S","M"]
+    Xg_S2 = gasw["Wg_S2"]/species.loc["S2","M"]
+    Xg_SO2 = gasw["Wg_SO2"]/species.loc["SO2","M"]
+    Xg_CO2 = gasw["Wg_CO2"]/species.loc["CO2","M"]
+    Xg_CO = gasw["Wg_CO"]/species.loc["CO","M"]
+    Xg_CH4 = gasw["Wg_CH4"]/species.loc["CH4","M"]
+    Xg_OCS = gasw["g_OCS"]/species.loc["OCS","M"]
+    species_X = models.loc["species X","option"]
+    Xg_X = gasw["Wg_X"]/species.loc[species_X,"M"]
+    Xt_g = Xg_O2 + Xg_H2 + Xg_H2O + Xg_H2S + Xg_S2 + Xg_SO2 + Xg_CO2 + Xg_CO + Xg_CH4 + Xg_OCS + Xg_X
+    result = {"Xg_O2":Xg_O2, "Xg_H2":Xg_H2, "Xg_H2O":Xg_H2O, "Xg_H2S":Xg_H2S, "Xg_S2":Xg_S2, "Xg_SO2":Xg_SO2, "Xg_CO2":Xg_CO2, "Xg_CO":Xg_CO, "Xg_CH4":Xg_CH4, "Xg_OCS":Xg_OCS, "Xg_X":Xg_X,"Xg_t":Xg_t}
+    return result
+        
+# calculate weight fraction of elements in the gas
+def gas_elements(gas_mf,species):
+    gaswf = gas_wf(gas_mf,species)
+    wg_O = gaswf["wg_O2"] + species.loc["O","M"]*((gaswf["wg_H2O"]/species.loc["H2O","M"]) + (2.*gaswf["wg_SO2"]/species.loc["SO2","M"]) + (2.*gaswf["wg_CO2"]/species.loc["CO2","M"]) + (gaswf["wg_CO"]/species.loc["CO","M"]) + (gaswf["wg_OCS"]/species.loc["OCS","M"]))
+    wg_H = gaswf["wg_H2"] + species.loc["H","M"]*((2.*gaswf["wg_H2O"]/species.loc["H2O","M"]) + (2.*gaswf["wg_H2S"]/species.loc["H2S","M"]) + (4.*gaswf["wg_CH4"]/species.loc["CH4","M"]))
+    wg_S = gaswf["wg_S2"] + species.loc["S","M"]*((gaswf["wg_H2S"]/species.loc["H2S","M"]) + (gaswf["wg_SO2"]/species.loc["SO2","M"]) + (gaswf["wg_OCS"]/species.loc["OCS","M"]))
+    wg_C = species.loc["S","M"]*((gaswf["wg_CO2"]/species.loc["CO2","M"]) + (gaswf["wg_CO"]/species.loc["CO","M"]) + (gaswf["wg_OCS"]/species.loc["OCS","M"]) + (gaswf["wg_CH4"]/species.loc["CH4","M"]))
+    result = {"wg_O":wg_O,"wg_H":wg_H, "wg_S":wg_S, "wg_C":wg_C, "wg_X":wg_X}
+    return result
+
+# calculate weight fraction of elements in the melt
+def melt_elements(PT,melt_wf,bulk_wf,gas_comp,species,models):
+    wm_C = species.loc["C","M"]*((melt_wf["CO2"]/species.loc["CO2","M"] + 
+                                        melt_wf["CO"]/species.loc["CO","M"] + melt_wf["CH4"]/species.loc["CH4","M"]))
+    wm_H = 2.*species.loc["H","M"]*((melt_wf["H2OT"]/species.loc["H2O","M"] + melt_wf["H2"]/species.loc["H2","M"] + melt_wf["H2S"]/species.loc["H2S","M"] + (2.*melt_wf["CH4"])/species.loc["CH4","M"]))
+    wm_S = species.loc["S","M"]*(((melt_wf["S2-"]+melt_wf["S6+"])/species.loc["S","M"] + (melt_wf["H2S"]/species.loc["H2S","M"])))
+    wm_Fe = bulk_wf["Fe"]/(1.-gas_comp["wt_g"])
+    Fe32 = overtotal2ratio(melt_wf["Fe3FeT"])
+    wm_O = species.loc["O","M"]*((melt_wf["H2OT"]/species.loc["H2O","M"]) + ((2.0*melt_wf["CO2"])/species.loc["CO2","M"]) + (3.0*melt_wf["S6+"]/species.loc["S","M"]) + (melt_wf["CO"]/species.loc["CO","M"]) + (wm_Fe/species.loc["Fe","M"])*((1.5*Fe32+1.0)/(Fe32+1.0)))
+    wm_X = melt_wf["XT"]
+    result = {"wm_C":wm_C, "wm_H":wm_H, "wm_S":wm_S, "wm_Fe":wm_Fe, "wm_O":wm_O, "wm_X":wm_X}
+    return result
+
+
+
+#################################################################################################################################
+###################################################### VOLUME AND DENSITY #######################################################
+#################################################################################################################################
+
+# molar volume of individual gas species (J/mol/bar - *10 for cm3/bar)
+def gas_molar_volume(gas_species,PT,species,models):
+    P = PT['P']
+    T = PT['T']+273.15
+    Pr = P/species.loc[gas_species,"Pcr"]
+    Tr = T/species.loc[gas_species,"Tcr"]
+    PTr = {"P":Pr,"T":Tr}
+    R = 8.3145 # J/mol/K
+    if gas_species == "O2" or "CO2" or "OCS" or "CH4" or "CO":
+        y = mdv.y_SS(PT,species,models)
+    elif gas_species == "SO2":
+        y = mdv.y_SO2(PT,species,models)
+    elif gas_species == "H2S":
+        y = mdv.y_H2S(PT,species,models)
+    elif gas_species == "H2":
+        y = mdv.y_H2(PT,species,models)
+    elif gas_species == "H2O":
+        y = mdv.y_H2O(PT,species,models)
+    Vm = (R*T*y)/P
+    PT = {"P":P,"T":T-273.15}
+    return Vm
+
+def Vm_O2(PT,species,models):
+    gas_species = "O2"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_H2(PT,species,models):
+    gas_species = "H2"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_H2O(PT,species,models):
+    gas_species = "H2O"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_CO2(PT,species,models):
+    gas_species = "CO2"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_CH4(PT,species,models):
+    gas_species = "CH4"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_CO(PT,species,models):
+    gas_species = "CO"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_S2(PT,species,models):
+    gas_species = "S2"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_SO2(PT,species,models):
+    gas_species = "SO2"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_H2S(PT,species,models):
+    gas_species = "H2S"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+def Vm_OCS(PT,species,models):
+    gas_species = "OCS"
+    Vm = gas_molar_volume(gas_species,PT,species,models)
+    return Vm
+
+# molar volume of the gas in J/bar/mol
+def Vm_gas(gas_mf,PT,species,models):
+    Vm = gas_mf["O2"]*Vm_O2(PT,species,models) + gas_mf["H2"]*Vm_H2(PT,species,models) + gas_mf["H2O"]*Vm_H2O(PT,species,models) + gas_mf["CO2"]*Vm_CO2(PT,species,models) + gas_mf["CO"]*Vm_CO(PT,species,models) + gas_mf["CH4"]*Vm_CH4(PT,species,models) + gas_mf["S2"]*Vm_S2(PT,species,models) + gas_mf["H2S"]*Vm_H2S(PT,species,models) + gas_mf["SO2"]*Vm_SO2(PT,species,models) + gas_mf["OCS"]*Vm_OCS(PT,species,models)
+    return Vm
+
+# volume of the gas in cm3
+def gas_volume(PT,gas_mf,bulk_wf,species,models):
+    Xg_O2, Xg_H2, Xg_H2O, Xg_H2S, Xg_S2, Xg_SO2, Xg_CO2, Xg_CO, Xg_CH4, Xg_OCS, Xt_g = gas_moles(gas_mf,bulk_wf,species)
+    volume = Xt_g*Vm_gas(gas_mf,PT,species,models) # in J/bar
+    volume_cm3 = volume*10.
+    return volume_cm3
+
+# density of the gas in g/cm3
+def gas_density(PT,gas_mf,bulk_wf,species,models):
+    volume = gas_volume(PT,gas_mf,bulk_wf,species,models) # cm3
+    mass = (gas_mf['wt_g']*bulk_wf['Wt']) # g
+    density = mass/volume
+    return density
+
+
+# volume of the melt in cm3
+def melt_volume(run,PT,melt_wf,bulk_wf,gas_mf,setup,species):
+    density = mdv.melt_density(run,PT,melt_wf,setup,species)
+    mass = bulk_wf['Wt']*(1-gas_mf['wt_g'])
+    volume = mass/density
+    return volume
+
+# volume of the system (melt + gas)
+def system_density(run,PT,melt_wf,gas_mf,bulk_wf,setup,species,models):
+    wt_g_ = gas_mf['wt_g']
+    wt_m_ = 1. - wt_g_
+    density_m = mdv.melt_density(run,PT,melt_wf,setup,species)
+    if wt_g_ > 0.:
+        density_g = gas_density(PT,gas_mf,bulk_wf,species,models)
+    else:
+        density_g = 0.
+    density_sys = density_m*wt_m_ + density_g*wt_g_
+    return density_sys
+
+##################################################################################################################################
+######################################################## melt composition ########################################################
+##################################################################################################################################
+
+def melt_comp(run,setup):
+    melt_wf = {'SiO2':setup.loc[run,"SiO2"],'TiO2':setup.loc[run,"TiO2"],'Al2O3':setup.loc[run,"Al2O3"],'FeOT':setup.loc[run,"FeOT"],'Fe2O3T':setup.loc[run,"Fe2O3T"],'FeO':setup.loc[run,"FeO"],'Fe2O3':setup.loc[run,"Fe2O3"],'MgO':setup.loc[run,"MgO"],'MnO':setup.loc[run,"MnO"],'CaO':setup.loc[run,"CaO"],'Na2O':setup.loc[run,"Na2O"],'K2O':setup.loc[run,"K2O"],'P2O5':setup.loc[run,"P2O5"],"logfO2_i":setup.loc[run,"logfO2"],"Fe3FeT_i":setup.loc[run,"Fe3FeT"],"DNNO":setup.loc[run,"DNNO"],"DFMQ":setup.loc[run,"DFMQ"],"S6ST_i":setup.loc[run,"S6ST"]}
+    return melt_wf
+
+# normalise melt composition in weight fraction
+def melt_normalise_wf(melt_wf,species,volatiles,Fe_speciation):
+    if volatiles == "yes": # assumes all H is H2O, all C is CO2, all S is S, all X is X
+        H2O = (melt_wf["HT"]/species.loc["H2","M"])*species.loc["H2O","M"]
+        CO2 = (melt_wf["CT"]/species.loc["C","M"])*species.loc["CO2","M"]
+        S = melt_wf["ST"]
+        X = melt_wf["XT"]
+    elif volatiles == "water": # assumes all H is H2O
+        H2O = (melt_wf["HT"]/species.loc["H2","M"])*species.loc["H2O","M"]
+        CO2, S, X = 0.,0.,0.
+    elif volatiles == "no":
+        H2O, CO2, S, X = 0.,0.,0.,0.
+    volatiles = H2O + CO2 + S + X
+    if Fe_speciation == "no":
+        Wm_FeOT_ = Wm_FeOT(melt_wf,species)
+        Wm_FeO_ = 0.
+        Wm_Fe2O3_ = 0.
+    elif Fe_speciation == "yes":
+        Wm_FeOT_ = 0.
+        Wm_FeO_ = Wm_FeO(melt_wf,species)
+        Wm_Fe2O3_ = Wm_Fe2O3(melt_wf,species)
+    tot = (melt_wf["SiO2"] + melt_wf["TiO2"] + melt_wf["Al2O3"] + Wm_FeOT_ + Wm_FeO_ + Wm_Fe2O3_ + melt_wf["MgO"] + melt_wf["MnO"] + melt_wf["CaO"] + melt_wf["Na2O"] + melt_wf["K2O"] + melt_wf["P2O5"])
+    result = {"SiO2":(melt_wf["SiO2"]/tot)*(1.-volatiles)}
+    result["TiO2"] = (melt_wf["TiO2"]/tot)*(1.-volatiles)
+    result["Al2O3"] = (melt_wf["Al2O3"]/tot)*(1.-volatiles)
+    result["FeOT"] = (Wm_FeOT_/tot)*(1.-volatiles)
+    result["FeO"] = (Wm_FeO_/tot)*(1.-volatiles)
+    result["Fe2O3"] = (Wm_Fe2O3_/tot)*(1.-volatiles)
+    result["MgO"] = (melt_wf["MgO"]/tot)*(1.-volatiles)
+    result["MnO"] = (melt_wf["MnO"]/tot)*(1.-volatiles)
+    result["CaO"] = (melt_wf["CaO"]/tot)*(1.-volatiles)
+    result["Na2O"] = (melt_wf["Na2O"]/tot)*(1.-volatiles)
+    result["K2O"] = (melt_wf["K2O"]/tot)*(1.-volatiles)
+    result["P2O5"] = (melt_wf["P2O5"]/tot)*(1.-volatiles)
+    result["H2O"] = H2O
+    result["CO2"] = CO2
+    result["S"] = S
+    result["X"] = X
+    return result
+
+# calculate cation proportions
+def melt_cation_proportion(melt_wf,species,volatiles,Fe_speciation):
+    melt_comp = melt_normalise_wf(melt_wf,species,volatiles,Fe_speciation)
+    tot = ((species.loc["SiO2","no_cat"]*melt_comp["SiO2"])/species.loc["SiO2","M"]) + ((species.loc["TiO2","no_cat"]*melt_comp["TiO2"])/species.loc["TiO2","M"]) + ((species.loc["Al2O3","no_cat"]*melt_comp["Al2O3"])/species.loc["Al2O3","M"]) + ((species.loc["FeO","no_cat"]*melt_comp["FeOT"])/species.loc["FeO","M"]) + ((species.loc["FeO","no_cat"]*melt_comp["FeO"])/species.loc["FeO","M"]) + ((species.loc["Fe2O3","no_cat"]*melt_comp["Fe2O3"])/species.loc["Fe2O3","M"]) + ((species.loc["MgO","no_cat"]*melt_comp["MgO"])/species.loc["MgO","M"]) + ((species.loc["MnO","no_cat"]*melt_comp["MnO"])/species.loc["MnO","M"]) + ((species.loc["CaO","no_cat"]*melt_comp["CaO"])/species.loc["CaO","M"]) + ((species.loc["Na2O","no_cat"]*melt_comp["Na2O"])/species.loc["Na2O","M"]) + ((species.loc["K2O","no_cat"]*melt_comp["K2O"])/species.loc["K2O","M"]) + ((species.loc["P2O5","no_cat"]*melt_comp["P2O5"])/species.loc["P2O5","M"]) + ((species.loc["H2O","no_cat"]*melt_comp["H2O"])/species.loc["H2O","M"]) + ((species.loc["CO2","no_cat"]*melt_comp["CO2"])/species.loc["CO2","M"])
+    result = {"Si":((species.loc["SiO2","no_cat"]*melt_comp["SiO2"])/species.loc["SiO2","M"])/tot}
+    result["Ti"] = ((species.loc["TiO2","no_cat"]*melt_comp["TiO2"])/species.loc["TiO2","M"])/tot
+    result["Al"] = ((species.loc["Al2O3","no_cat"]*melt_comp["Al2O3"])/species.loc["Al2O3","M"])/tot
+    result["FeT"] = ((species.loc["FeO","no_cat"]*melt_comp["FeOT"])/species.loc["FeO","M"])/tot
+    result["Fe2"] = ((species.loc["FeO","no_cat"]*melt_comp["FeO"])/species.loc["FeO","M"])/tot
+    result["Fe3"] = ((species.loc["Fe2O3","no_cat"]*melt_comp["Fe2O3"])/species.loc["Fe2O3","M"])/tot    
+    result["Mg"] = ((species.loc["MgO","no_cat"]*melt_comp["MgO"])/species.loc["MgO","M"])/tot
+    result["Mn"] = ((species.loc["MgO","no_cat"]*melt_comp["MnO"])/species.loc["MnO","M"])/tot
+    result["Ca"] = ((species.loc["CaO","no_cat"]*melt_comp["CaO"])/species.loc["CaO","M"])/tot
+    result["Na"] = ((species.loc["Na2O","no_cat"]*melt_comp["Na2O"])/species.loc["Na2O","M"])/tot
+    result["K"] = ((species.loc["K2O","no_cat"]*melt_comp["K2O"])/species.loc["K2O","M"])/tot
+    result["P"] = ((species.loc["P2O5","no_cat"]*melt_comp["P2O5"])/species.loc["P2O5","M"])/tot
+    result["H"] = ((species.loc["H2O","no_cat"]*melt_comp["H2O"])/species.loc["H2O","M"])/tot
+    result["C"] = ((species.loc["CO2","no_cat"]*melt_comp["CO2"])/species.loc["CO2","M"])/tot
+    return result
+
+# calculate mole fractions in the melt
+def melt_mole_fraction(melt_wf,species,models,volatiles,Fe_speciation):
+    melt_comp = melt_normalise_wf(melt_wf,species,volatiles,Fe_speciation)
+    species_X = models.loc["species X","option"]
+    mol_tot = (melt_comp["SiO2"]/species.loc["SiO2","M"]) + (melt_comp["TiO2"]/species.loc["TiO2","M"]) + (melt_comp["Al2O3"]/species.loc["Al2O3","M"]) + (melt_comp["FeOT"]/species.loc["FeO","M"]) + (melt_comp["FeO"]/species.loc["FeO","M"]) + (melt_comp["Fe2O3"]/species.loc["Fe2O3","M"]) + (melt_comp["MnO"]/species.loc["MnO","M"]) + (melt_comp["MgO"]/species.loc["MgO","M"]) + (melt_comp["CaO"]/species.loc["CaO","M"]) + (melt_comp["Na2O"]/species.loc["Na2O","M"]) + (melt_comp["K2O"]/species.loc["K2O","M"]) + (melt_comp["P2O5"]/species.loc["P2O5","M"]) + (melt_comp["H2O"]/species.loc["H2O","M"]) + (melt_comp["CO2"]/species.loc["CO2","M"]) + (melt_comp["S"]/species.loc["S","M"]) + (melt_comp["X"]/species.loc[species_X,"M"])
+    result = {"SiO2":(melt_comp["SiO2"]/species.loc["SiO2","M"])/mol_tot}
+    result["TiO2"] = (melt_comp["TiO2"]/species.loc["TiO2","M"])/mol_tot
+    result["Al2O3"] = (melt_comp["Al2O3"]/species.loc["Al2O3","M"])/mol_tot 
+    result["FeOT"] = (melt_comp["FeOT"]/species.loc["FeO","M"])/mol_tot 
+    result["FeO"] = (melt_comp["FeO"]/species.loc["FeO","M"])/mol_tot
+    result["Fe2O3"] = (melt_comp["Fe2O3"]/species.loc["Fe2O3","M"])/mol_tot
+    result["MnO"] = (melt_comp["MnO"]/species.loc["MnO","M"])/mol_tot
+    result["MgO"] = (melt_comp["MgO"]/species.loc["MgO","M"])/mol_tot
+    result["CaO"] = (melt_comp["CaO"]/species.loc["CaO","M"])/mol_tot
+    result["Na2O"] = (melt_comp["Na2O"]/species.loc["Na2O","M"])/mol_tot
+    result["K2O"] = (melt_comp["K2O"]/species.loc["K2O","M"])/mol_tot
+    result["P2O5"] = (melt_comp["P2O5"]/species.loc["P2O5","M"])/mol_tot
+    result["H2O"] = (melt_comp["H2O"]/species.loc["H2O","M"])/mol_tot
+    result["CO2"] = (melt_comp["CO2"]/species.loc["CO2","M"])/mol_tot
+    result["S"] = (melt_comp["S"]/species.loc["S","M"])/mol_tot
+    result["X"] = (melt_comp["X"]/species.loc[species_X,"M"])/mol_tot
+    result["mol_tot"] = mol_tot      
+    return result
+
+def melt_single_O(melt_wf,species,volatiles,Fe_speciation):
+    melt_comp = melt_normalise_wf(melt_wf,species,volatiles,Fe_speciation)
+    Xmtot = (melt_comp["SiO2"]/(species.loc["SiO2","M"]/species.loc["SiO2","no_O"])) + (melt_comp["TiO2"]/(species.loc["TiO2","M"]/species.loc["TiO2","no_O"])) + (melt_comp["Al2O3"]/(species.loc["Al2O3","M"]/species.loc["Al2O3","no_O"])) + (melt_comp["MnO"]/(species.loc["MnO","M"]/species.loc["MnO","no_O"])) + (melt_comp["MgO"]/(species.loc["MgO","M"]/species.loc["MgO","no_O"])) + (melt_comp["CaO"]/(species.loc["CaO","M"]/species.loc["CaO","no_O"])) + (melt_comp["Na2O"]/(species.loc["Na2O","M"]/species.loc["Na2O","no_O"])) + (melt_comp["K2O"]/(species.loc["K2O","M"]/species.loc["K2O","no_O"])) + (melt_comp["P2O5"]/(species.loc["P2O5","M"]/species.loc["P2O5","no_O"])) + (melt_comp["FeOT"]/(species.loc["FeO","M"]/species.loc["FeO","no_O"])) + (melt_comp["FeO"]/(species.loc["FeO","M"]/species.loc["FeO","no_O"])) + (melt_comp["Fe2O3"]/(species.loc["Fe2O3","M"]/species.loc["Fe2O3","no_O"])) + (melt_comp["H2O"]/(species.loc["H2O","M"]/species.loc["H2O","no_O"])) + (melt_comp["CO2"]/(species.loc["CO2","M"]/species.loc["CO2","no_O"]))
+    result = {"SiO2": (melt_comp["SiO2"]/(species.loc["SiO2","M"]/species.loc["SiO2","no_O"]))/Xmtot}
+    result["TiO2"] = (melt_comp["TiO2"]/(species.loc["TiO2","M"]/species.loc["TiO2","no_O"]))/Xmtot
+    result["Al2O3"] = (melt_comp["Al2O3"]/(species.loc["Al2O3","M"]/species.loc["Al2O3","no_O"]))/Xmtot 
+    result["FeOT"] = (melt_comp["FeOT"]/(species.loc["FeO","M"]/species.loc["FeO","no_O"]))/Xmtot 
+    result["FeO"] = (melt_comp["FeO"]/(species.loc["FeO","M"]/species.loc["FeO","no_O"]))/Xmtot
+    result["Fe2O3"] = (melt_comp["Fe2O3"]/(species.loc["Fe2O3","M"]/species.loc["Fe2O3","no_O"]))/Xmtot
+    result["MnO"] = (melt_comp["MnO"]/(species.loc["MnO","M"]/species.loc["MnO","no_O"]))/Xmtot
+    result["MgO"] = (melt_comp["MgO"]/(species.loc["MgO","M"]/species.loc["MgO","no_O"]))/Xmtot
+    result["CaO"] = (melt_comp["CaO"]/(species.loc["CaO","M"]/species.loc["CaO","no_O"]))/Xmtot
+    result["P2O5"] = (melt_comp["P2O5"]/(species.loc["P2O5","M"]/species.loc["P2O5","no_O"]))/Xmtot
+    result["Na2O"] = (melt_comp["Na2O"]/(species.loc["Na2O","M"]/species.loc["Na2O","no_O"]))/Xmtot
+    result["K2O"] = (melt_comp["K2O"]/(species.loc["K2O","M"]/species.loc["K2O","no_O"]))/Xmtot
+    result["H2O"] = (melt_comp["H2O"]/species.loc["H2O","M"])/Xmtot
+    result["CO2"] = (melt_comp["CO2"]/species.loc["CO2","M"])/Xmtot 
+    result["Xmtot"] = Xmtot
+    return result
+
+def melt_pysulfsat(melt_wf,species): # output dataframe for pysulfsat
+    comp = {'SiO2_Liq': [melt_wf["SiO2"]],
+            'TiO2_Liq': [melt_wf["TiO2"]],
+            'Al2O3_Liq': [melt_wf["Al2O3"]],
+            'FeOt_Liq': [Wm_FeOT(melt_wf,species)],
+            'MnO_Liq': [melt_wf["MnO"]],
+            'MgO_Liq': [melt_wf["MgO"]],
+            'CaO_Liq': [melt_wf["CaO"]],
+            'Na2O_Liq': [melt_wf["Na2O"]],
+            'K2O_Liq': [melt_wf["K2O"]],
+            'P2O5_Liq': [melt_wf["P2O5"]]}
+    comp = pd.DataFrame(comp)    
+    return comp