In [1]:

import numpy as np
import pandas as pd
import sys
sys.path.append("..")
import matplotlib.pyplot as plt
import Thermobar as pt
import sympy as sym
pd.options.display.max_columns = None

In [2]:

LiqT=pd.DataFrame(data={"SiO2_Liq": 51,
                            "TiO2_Liq": 0.48,
                            "Al2O3_Liq": 19,
                            "FeOt_Liq": 5.3,
                            "MnO_Liq": 0.1,
                            "MgO_Liq": 4.5,
                            "CaO_Liq": 9,
                            "Na2O_Liq": 4.2,
                            "K2O_Liq": 0.1,
                            "Cr2O3_Liq": 0.11,
                            "P2O5_Liq": 0.11,
                            "H2O_Liq": 5,
 "Fe3Fet_Liq":0.1,
}, index=[0])

AmpT=pd.DataFrame(data={"SiO2_Amp": 40.57,
                            "TiO2_Amp": 2.45,
                            "Al2O3_Amp": 12.82,
                            "FeOt_Amp": 13.110,
                            "MnO_Amp": 0.26,
                            "MgO_Amp": 13.02,
                            "CaO_Amp": 11.63,
                            "Na2O_Amp": 2.20,
                            "K2O_Amp": 0.92,
                            "Cr2O3_Amp": 0.01,
                       'F_Amp': 0,
                       'Cl_Amp': 0}, index=[0])

In [3]:

df_ideal_amp = pd.DataFrame(columns=['SiO2_Amp', 'TiO2_Amp', 'Al2O3_Amp',
 'FeOt_Amp', 'MnO_Amp', 'MgO_Amp', 'CaO_Amp', 'Na2O_Amp', 'K2O_Amp',
 'Cr2O3_Amp', 'F_Amp', 'Cl_Amp'])

In [4]:

pt.calculate_amp_only_press(amp_comps=AmpT, equationP="P_Ridolfi2021")

Out[4]:

	P_kbar_calc	Input_Check	Fail Msg	classification	equation	H2O_calc	Fe2O3_calc	FeO_calc	Total_recalc	Sum_input	SiO2_Amp_cat_prop	MgO_Amp_cat_prop	FeOt_Amp_cat_prop	CaO_Amp_cat_prop	Al2O3_Amp_cat_prop	Na2O_Amp_cat_prop	K2O_Amp_cat_prop	MnO_Amp_cat_prop	TiO2_Amp_cat_prop	Cr2O3_Amp_cat_prop	F_Amp_cat_prop	Cl_Amp_cat_prop	Si_Amp_13_cat	Mg_Amp_13_cat	Fet_Amp_13_cat	Ca_Amp_13_cat	Al_Amp_13_cat	Na_Amp_13_cat	K_Amp_13_cat	Mn_Amp_13_cat	Ti_Amp_13_cat	Cr_Amp_13_cat	F_Amp_13_cat	Cl_Amp_13_cat	cation_sum_Si_Mg	Si_T	Al_IV_T	Ti_T	Cr_C	Fe3_C	Mg_C	Fe2_C	Mn_C	Ca_B	Na_B	Na_A	K_A	Al_VI_C	Ti_C	Charge	Fe3_calc	Fe2_calc	O=F,Cl	Total	Mgno_Fe2	Mgno_FeT	Na_calc	B_Sum	A_Sum	class	APE
0	4.589114	True		Mg-hastingsite	(1b+1c)/2	1.917952	7.00609	6.80583	99.609873	96.99	0.675221	0.323045	0.182474	0.207386	0.251469	0.070992	0.019534	0.003665	0.030664	0.000132	0.0	0.0	5.984905	2.863347	1.617377	1.838191	2.228923	0.629244	0.173141	0.032487	0.271795	0.001166	0.0	0.0	1.466669	5.984905	2.015095	0	0.001166	0.777744	2.863347	0.839633	0.032487	1.838191	0.161809	0.467435	0.173141	0.213828	0.271795	45.222256	0.777744	0.839633	-0.0	NaN	0.773255	0.639037	0.161809	2.0	0.640576	N/A	29.021213

In [5]:

pt.calculate_amp_only_press(amp_comps=AmpT, 
       equationP="P_Mutch2016").P_kbar_calc[0]

Out[5]:

6.251692054556109

In [6]:

pt.calculate_amp_only_press(amp_comps=AmpT, 
       equationP="P_Anderson1995", T=1100)[0]

Out[6]:

4.199270205779337

In [7]:

pt.calculate_amp_only_temp(amp_comps=AmpT, 
       equationT="T_Put2016_eq5")[0]

Out[7]:

1229.1534012312634

In [8]:

pt.calculate_amp_only_temp(amp_comps=AmpT, 
       equationT="T_Put2016_eq8", P=6)[0]

Out[8]:

1227.6548856789914

In [9]:

pt.calculate_amp_only_press_temp(amp_comps=AmpT,
       equationP="P_Anderson1995", equationT="T_Put2016_eq8").P_kbar_calc[0]

Out[9]:

0.10279462682872165

In [10]:

pt.calculate_amp_only_press_temp(amp_comps=AmpT,
       equationP="P_Anderson1995", equationT="T_Put2016_eq8")

Out[10]:

	P_kbar_calc	T_K_calc	Delta_P_kbar_Iter	Delta_T_K_Iter	SiO2_Amp	TiO2_Amp	Al2O3_Amp	FeOt_Amp	MnO_Amp	MgO_Amp	CaO_Amp	Na2O_Amp	K2O_Amp	Cr2O3_Amp	F_Amp	Cl_Amp	Sample_ID_Amp
0	0.102795	1203.682746	0.0	0.0	40.57	2.45	12.82	13.11	0.26	13.02	11.63	2.2	0.92	0.01	0	0	0

In [11]:

pt.calculate_amp_only_press_temp(amp_comps=AmpT,
       equationP="P_Anderson1995", equationT="T_Put2016_eq8").T_K_calc[0]

Out[11]:

1203.68274583705

In [12]:

pt.calculate_amp_only_press_temp(amp_comps=AmpT,
       equationP="P_Ridolfi2021", equationT="T_Put2016_eq8").T_K_calc[0]

Out[12]:

1221.9196325167923

In [13]:

pt.calculate_amp_only_press_temp(amp_comps=AmpT,
       equationP="P_Ridolfi2021", equationT="T_Put2016_eq8").P_kbar_calc[0]

Out[13]:

4.589113613235159

In [14]:

pt.calculate_amp_liq_temp(liq_comps=LiqT, amp_comps=AmpT, equationT="T_Put2016_eq4a_amp_sat")

Out[14]:

0    1247.384143
dtype: float64

In [15]:

pt.calculate_amp_liq_temp(liq_comps=LiqT, amp_comps=AmpT, equationT="T_Put2016_eq4b")

Out[15]:

0    1234.702307
dtype: float64

In [16]:

pt.calculate_amp_liq_temp(liq_comps=LiqT, amp_comps=AmpT, equationT="T_Put2016_eq4b", H2O_Liq=0)

Out[16]:

0    1220.480674
dtype: float64

In [17]:

pt.calculate_amp_liq_press(liq_comps=LiqT, amp_comps=AmpT, equationP="P_Put2016_eq7a", H2O_Liq=0)

Note - Putirka 2016 spreadsheet calculates H2O using a H2O-solubility law of uncertian origin based on the pressure calculated for 7a, and iterates H2O and P. We dont do this, as we dont believe a pure h2o model is necessarily valid as you may be mixed fluid saturated or undersaturated. We recomend instead you choose a reasonable H2O content based on your system.

Out[17]:

0    2.701862
dtype: float64

In [18]:

pt.calculate_amp_liq_press(liq_comps=LiqT, amp_comps=AmpT, equationP="P_Put2016_eq7b", H2O_Liq=0)

Out[18]:

0    0.495501
dtype: float64

In [19]:

pt.calculate_amp_liq_press(liq_comps=LiqT, amp_comps=AmpT, equationP="P_Put2016_eq7b", eq_tests=True)

Out[19]:

	P_kbar_calc	Kd-Fe-Mg	Eq Putirka 2016?
0	4.359844	0.854897	N

In [20]:

LiqT

Out[20]:

	SiO2_Liq	TiO2_Liq	Al2O3_Liq	FeOt_Liq	MnO_Liq	MgO_Liq	CaO_Liq	Na2O_Liq	K2O_Liq	Cr2O3_Liq	P2O5_Liq	H2O_Liq	Fe3Fet_Liq
0	51	0.48	19	5.3	0.1	4.5	9	4.2	0.1	0.11	0.11	5	0.1

In [21]:

pt.calculate_amp_liq_press_temp(liq_comps=LiqT, amp_comps=AmpT, 
                                equationP="P_Put2016_eq7a", equationT="T_Put2016_eq4b")

Youve selected a P-independent function
Note - Putirka 2016 spreadsheet calculates H2O using a H2O-solubility law of uncertian origin based on the pressure calculated for 7a, and iterates H2O and P. We dont do this, as we dont believe a pure h2o model is necessarily valid as you may be mixed fluid saturated or undersaturated. We recomend instead you choose a reasonable H2O content based on your system.
Youve selected a T-independent function

Out[21]:

	P_kbar_calc	T_K_calc	Delta_P_kbar_Iter	Delta_T_K_Iter
0	5.264159	1234.702307	0.0	0.0

In [22]:

P_func = pt.calculate_amp_only_press(amp_comps=AmpT, equationP="P_Kraw2012", T="Solve", deltaNNO=1)

Youve selected a T-independent function

g:\my drive\postdoc\pymme\mybarometers\thermobar_outer\src\Thermobar\amphibole.py:453: UserWarning: This barometer gives the PH2O for the first appearance of amphibole. It should only be applied to the highest Mg# in each sample suite. Note, if there is CO2 in the system P=/ PH2O
  w.warn('This barometer gives the PH2O for the first appearance of'

In [23]:

P_func

Out[23]:

	PH2O_kbar_calc	Mg#_Amp
0	0.154678	63.902798

In [24]:

pt.calculate_amp_only_press_temp( amp_comps=AmpT, 
                                equationP="P_Kraw2012", equationT="T_Put2016_eq5", deltaNNO=1)

Youve selected a P-independent function
Youve selected a T-independent function

g:\my drive\postdoc\pymme\mybarometers\thermobar_outer\src\Thermobar\amphibole.py:453: UserWarning: This barometer gives the PH2O for the first appearance of amphibole. It should only be applied to the highest Mg# in each sample suite. Note, if there is CO2 in the system P=/ PH2O
  w.warn('This barometer gives the PH2O for the first appearance of'

Out[24]:

	P_kbar_calc	T_K_calc	Delta_P_kbar_Iter	Delta_T_K_Iter	SiO2_Amp	TiO2_Amp	Al2O3_Amp	FeOt_Amp	MnO_Amp	MgO_Amp	CaO_Amp	Na2O_Amp	K2O_Amp	Cr2O3_Amp	F_Amp	Cl_Amp	Sample_ID_Amp
0	0.154678	1229.153401	0	0	40.57	2.45	12.82	13.11	0.26	13.02	11.63	2.2	0.92	0.01	0	0	0

In [25]:

pt.calculate_amp_only_press( amp_comps=AmpT, 
                                equationP="P_Kraw2012", deltaNNO=1)

Out[25]:

	PH2O_kbar_calc	Mg#_Amp
0	0.154678	63.902798

In [ ]: