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Importing MELTS tbl files
This notebook shows how to import liquid outputs from MELTS for models you have already run, and calculate the SCSS
If you are interested in using MELTS more, please see the “Integration” example which allows you to run MELTS models and perform SCSS calculations in a single jupyter notebook
You can see the relevant files here
https://github.com/PennyWieser/PySulfSat/blob/main/docs/Examples/Data_Input/melts-liquid.tbl
Unless you want to download the entire Github repo, it is easiest to do copy the data out of the file on github and paste into a notebook file, and save that
We have noticed there are two types of MELTS ‘tbl’ outputs. Some have the file ending .tbl, and look like this, you need to use import data ‘MELTS=True’
If you have the second type, which is labelled _tbl.txt and is actually a text file, and looks like this - You need to use MELTS_txt=True instead
If you havent done so already, you need to pip install PySulfSat
Do this by removing the #. You only need to do this once per computer. After your initial installation, you will want to upgrade instead using the second command
[1]:
#!pip install PySulfSat
#!pip install PySulfSat --upgrade
[2]:
import numpy as np
import pandas as pd
import matplotlib.pyplot as plt
import PySulfSat as ss
pd.options.display.max_columns = None
ss.__version__
[2]:
'1.0.3'
[3]:
# Example for the MELTS tbl files which are actually txt
df_out_txt=ss.import_data('Liquid_comp_tbl.txt', MELTS_txt=True)
df_out_txt.head()
We have replaced all missing liquid oxides and strings with zeros.
[3]:
| SiO2_Liq | TiO2_Liq | Al2O3_Liq | FeOt_Liq | MnO_Liq | MgO_Liq | CaO_Liq | Na2O_Liq | K2O_Liq | P2O5_Liq | H2O_Liq | Fe3Fet_Liq | Ni_Liq_ppm | Cu_Liq_ppm | FeO_Liq | Fe2O3_Liq | Cr2O3_Liq | T_K | P_kbar | Sample_ID_Liq | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 68.5601 | 0.348669 | 8.93126 | 0.519895 | 6.01693 | 0.126507 | 1.13755 | 4.53924 | 2.23895 | 0 | 7.48517 | 0.071178 | 0.0 | 0.0 | 0.482890 | 0.041118 | 0.091587 | 1316.3 | 10.0 | 0 |
| 1 | 68.4066 | 0.343060 | 8.91372 | 0.521499 | 6.09564 | 0.125099 | 1.13587 | 4.56404 | 2.21544 | 0 | 7.58195 | 0.071316 | 0.0 | 0.0 | 0.484308 | 0.041325 | 0.092953 | 1315.3 | 10.0 | 1 |
| 2 | 68.2464 | 0.337571 | 8.89906 | 0.522901 | 6.17574 | 0.123774 | 1.13402 | 4.58794 | 2.19191 | 0 | 7.68203 | 0.071449 | 0.0 | 0.0 | 0.485540 | 0.041513 | 0.094454 | 1314.3 | 10.0 | 2 |
| 3 | 68.0801 | 0.332064 | 8.88396 | 0.524447 | 6.25858 | 0.122492 | 1.13215 | 4.61258 | 2.16785 | 0 | 7.78552 | 0.071582 | 0.0 | 0.0 | 0.486906 | 0.041713 | 0.096032 | 1313.3 | 10.0 | 3 |
| 4 | 67.9072 | 0.326535 | 8.86838 | 0.526150 | 6.34439 | 0.121253 | 1.13026 | 4.63799 | 2.14323 | 0 | 7.89271 | 0.071717 | 0.0 | 0.0 | 0.488416 | 0.041927 | 0.097695 | 1312.3 | 10.0 | 4 |
[8]:
# Example for the MELTS tbl files which are actually tbl
df_out=ss.import_data('melts-liquid.tbl', MELTS=True)
df_out.head()
We have replaced all missing liquid oxides and strings with zeros.
[8]:
| SiO2_Liq | TiO2_Liq | Al2O3_Liq | FeOt_Liq | MnO_Liq | MgO_Liq | CaO_Liq | Na2O_Liq | K2O_Liq | P2O5_Liq | H2O_Liq | Fe3Fet_Liq | Ni_Liq_ppm | Cu_Liq_ppm | Index | T (C) | P (kbars) | log(10) f O2 | liq mass (gm) | liq rho (gm/cc) | Fe2O3_Liq | Cr2O3_Liq | FeO_Liq | NiO_Liq | CoO | CO2 | SO3 | Cl2O-1 | F2O-1 | liq G (kJ) | liq H (kJ) | liq S (J/K) | liq V (cc) | liq Cp (J/K) | activity SiO2 | activity TiO2 | activity Al2O3 | activity Fe2O3 | activity MgCr2O4 | activity Fe2SiO4 | activity MnSi0.5O2 | activity Mg2SiO4 | activity NiSi0.5O2 | activity CoSi0.5O2 | activity CaSiO3 | activity Na2SiO3 | activity KAlSiO4 | activity Ca3(PO4)2 | activity CO2 | activity SO3 | activity Cl2O-1 | activity F2O-1 | activity H2O | liq vis (log 10 poise) | sol mass (gm) | sol rho (gm/cc) | sol G (kJ) | sol H (kJ) | sol S (J/K) | sol V (cc) | sol Cp (J/K) | sys G (kJ) | sys H (kJ) | sys S (J/K) | sys V (cc) | sys Cp (J/K) | sys dVdT (cc/K) | sys dVdP (cc/bar) | sys alpha (1/K) | sys beta (1/bar) | liq dVdT (cc/K) | liq dVdP (cc/bar) | liq alpha (1/K) | liq beta (1/bar) | T_K | P_kbar | Sample_ID_Liq | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 48.9395 | 1.7076 | 14.5468 | 11.562153 | 0.0 | 7.8134 | 11.4532 | 3.2432 | 0.0498 | 0.1426 | 0.3565 | 0.106109 | 0.0 | 0.0 | 1 | 1180.0 | 1.0 | -9.448 | 55.896906 | 2.7049 | 1.3632 | 0.0490 | 10.3353 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -889.125226 | -670.934890 | 150.149906 | 20.665419 | 82.069460 | 0.405807 | 0.038712 | 0.010619 | 0.002097 | 0.002286 | 0.080498 | 0.576997 | 0.055631 | 1.430376 | 0.599800 | 0.127654 | 0.000239 | 0.000923 | 0.081268 | 0.708770 | 0.722384 | 0.722384 | 0.722384 | 0.003026 | 2.2104 | 44.103094 | 2.8565 | -741.707841 | -587.118037 | 106.382551 | 15.439601 | 53.975711 | -1630.833067 | -1258.052927 | 256.532457 | 36.105020 | 136.045171 | 0.001998 | -0.000133 | 0.000055 | 0.000004 | 0.001529 | -0.000114 | 0.000074 | 0.000006 | 1453.15 | 1.0 | 0 |
| 1 | 48.9395 | 1.7076 | 14.5468 | 11.562153 | 0.0 | 7.8134 | 11.4532 | 3.2432 | 0.0498 | 0.1426 | 0.3565 | 0.106109 | 0.0 | 0.0 | 2 | 1180.0 | 1.0 | -9.448 | 55.896906 | 2.7049 | 1.3632 | 0.0490 | 10.3353 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -889.125226 | -670.934890 | 150.149906 | 20.665419 | 82.069460 | 0.405807 | 0.038712 | 0.010619 | 0.002097 | 0.002286 | 0.080498 | 0.576997 | 0.055631 | 1.430376 | 0.599800 | 0.127654 | 0.000239 | 0.000923 | 0.081268 | 0.708770 | 0.722384 | 0.722384 | 0.722384 | 0.003026 | 2.2104 | 44.103094 | 2.8565 | -741.707841 | -587.118037 | 106.382551 | 15.439601 | 53.975711 | -1630.833067 | -1258.052927 | 256.532457 | 36.105020 | 136.045171 | 0.001998 | -0.000133 | 0.000055 | 0.000004 | 0.001529 | -0.000114 | 0.000074 | 0.000006 | 1453.15 | 1.0 | 1 |
| 2 | 48.9395 | 1.7076 | 14.5468 | 11.562153 | 0.0 | 7.8134 | 11.4532 | 3.2432 | 0.0498 | 0.1426 | 0.3565 | 0.106109 | 0.0 | 0.0 | 3 | 1180.0 | 1.0 | -9.448 | 55.896906 | 2.7049 | 1.3632 | 0.0490 | 10.3353 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -889.125226 | -670.934890 | 150.149906 | 20.665419 | 82.069460 | 0.405807 | 0.038712 | 0.010619 | 0.002097 | 0.002286 | 0.080498 | 0.576997 | 0.055631 | 1.430376 | 0.599800 | 0.127654 | 0.000239 | 0.000923 | 0.081268 | 0.708770 | 0.722384 | 0.722384 | 0.722384 | 0.003026 | 2.2104 | 44.103094 | 2.8565 | -741.707841 | -587.118037 | 106.382551 | 15.439601 | 53.975711 | -1630.833067 | -1258.052927 | 256.532457 | 36.105020 | 136.045171 | 0.001998 | -0.000133 | 0.000055 | 0.000004 | 0.001529 | -0.000114 | 0.000074 | 0.000006 | 1453.15 | 1.0 | 2 |
| 3 | 50.8353 | 2.0476 | 15.4702 | 7.875019 | 0.0 | 7.8919 | 11.3077 | 3.6987 | 0.0615 | 0.1784 | 0.4459 | 0.174339 | 0.0 | 0.0 | 4 | 1180.0 | 1.0 | -8.319 | 44.686234 | 2.6387 | 1.5255 | 0.0351 | 6.5021 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -729.691232 | -553.768074 | 121.063316 | 16.934974 | 66.123105 | 0.408704 | 0.049839 | 0.010763 | 0.003345 | 0.002017 | 0.051490 | 0.612639 | 0.060601 | 1.607300 | 0.669707 | 0.123438 | 0.000244 | 0.000918 | 0.093562 | 0.761409 | 0.730981 | 0.730981 | 0.730981 | 0.004260 | 2.4458 | 155.313766 | 3.1037 | -2539.546999 | -1994.001576 | 375.422650 | 50.041172 | 193.525898 | -3269.238231 | -2547.769650 | 496.485966 | 66.976146 | 259.649003 | 0.003297 | -0.000143 | 0.000049 | 0.000002 | 0.001234 | -0.000097 | 0.000073 | 0.000006 | 1453.15 | 1.0 | 3 |
| 4 | 47.0739 | 2.1197 | 16.5263 | 13.655123 | 0.0 | 6.4283 | 8.8927 | 4.2407 | 0.0776 | 0.2397 | 0.5994 | 0.088679 | 0.0 | 0.0 | 5 | 1180.0 | 4.0 | -9.395 | 33.248594 | 2.7463 | 1.3455 | 0.0119 | 12.4442 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -519.502831 | -388.524460 | 90.134103 | 12.106775 | 48.371558 | 0.379223 | 0.060544 | 0.013647 | 0.001527 | 0.000467 | 0.100219 | 0.545487 | 0.047987 | 1.479920 | 0.704750 | 0.094522 | 0.000247 | 0.001330 | 0.164303 | 0.687288 | 0.759876 | 0.759876 | 0.759876 | 0.008261 | 2.0688 | 66.751406 | 2.9567 | -1100.722101 | -868.021114 | 160.135559 | 22.576115 | 80.899907 | -1620.224933 | -1256.545574 | 250.269661 | 34.682890 | 129.271465 | 0.001730 | -0.000093 | 0.000050 | 0.000003 | 0.000986 | -0.000067 | 0.000081 | 0.000006 | 1453.15 | 4.0 | 4 |
Calculating SCSS with Smythe 2017 and fixed sulfide composition
[5]:
Smythe_CalcSulf=ss.calculate_S2017_SCSS(df=df_out, T_K=df_out['T_K'],
P_kbar=df_out['P_kbar'], Fe_FeNiCu_Sulf=0.65,
Fe3Fet_Liq=df_out['Fe3Fet_Liq'])
Smythe_CalcSulf.head()
Using inputted Fe_FeNiCu_Sulf ratio for calculations.
no non ideal SCSS as no Cu/CuFeNiCu
[5]:
| SCSS2_ppm_ideal_Smythe2017 | SCSS2_ppm_ideal_Smythe2017_1sigma | T_Input_K | P_Input_kbar | Fe_FeNiCu_Sulf | Fe3Fet_Liq_input | Si_wt_atom | Ti_wt_atom | Al_wt_atom | Mg_wt_atom | Mn_wt_atom | Fe2_wt_atom | Fe3_wt_atom | Ca_wt_atom | Na_wt_atom | K_wt_atom | P_wt_atom | H_wt_atom | Si_XA_ideal | Ti_XA_ideal | Al_XA_ideal | Mg_XA_ideal | Fe2_XA_ideal | Ca_XA_ideal | Na_XA_ideal | K_XA_ideal | H_XA_ideal | Si*Fe_ideal | Si_XA_non_ideal | Ti_XA_non_ideal | Al_XA_non_ideal | Mg_XA_non_ideal | Fe2_XA_non_ideal | Ca_XA_non_ideal | Na_XA_non_ideal | K_XA_non_ideal | H_XA_non_ideal | Si*Fe_non_ideal | log_SCSS_ideal | Fe_FeNiCu_Sulf_calc | SiO2_Liq | TiO2_Liq | Al2O3_Liq | FeOt_Liq | MnO_Liq | MgO_Liq | CaO_Liq | Na2O_Liq | K2O_Liq | P2O5_Liq | H2O_Liq | Fe3Fet_Liq | Ni_Liq_ppm | Cu_Liq_ppm | Index | T (C) | P (kbars) | log(10) f O2 | liq mass (gm) | liq rho (gm/cc) | Fe2O3_Liq | Cr2O3_Liq | FeO_Liq | NiO_Liq | CoO | CO2 | SO3 | Cl2O-1 | F2O-1 | liq G (kJ) | liq H (kJ) | liq S (J/K) | liq V (cc) | liq Cp (J/K) | activity SiO2 | activity TiO2 | activity Al2O3 | activity Fe2O3 | activity MgCr2O4 | activity Fe2SiO4 | activity MnSi0.5O2 | activity Mg2SiO4 | activity NiSi0.5O2 | activity CoSi0.5O2 | activity CaSiO3 | activity Na2SiO3 | activity KAlSiO4 | activity Ca3(PO4)2 | activity CO2 | activity SO3 | activity Cl2O-1 | activity F2O-1 | activity H2O | liq vis (log 10 poise) | sol mass (gm) | sol rho (gm/cc) | sol G (kJ) | sol H (kJ) | sol S (J/K) | sol V (cc) | sol Cp (J/K) | sys G (kJ) | sys H (kJ) | sys S (J/K) | sys V (cc) | sys Cp (J/K) | sys dVdT (cc/K) | sys dVdP (cc/bar) | sys alpha (1/K) | sys beta (1/bar) | liq dVdT (cc/K) | liq dVdP (cc/bar) | liq alpha (1/K) | liq beta (1/bar) | T_K | P_kbar | Sample_ID_Liq | Fe_FeNiCu_Sulf_calc | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 1180.083129 | 322.363043 | 1453.15 | 1.0 | 0.65 | 0.106109 | 0.445689 | 0.011694 | 0.156133 | 0.106077 | 0.0 | 0.078713 | 0.009342 | 0.111753 | 0.057265 | 0.000579 | 0.001099 | 0.021656 | -12283.648081 | -131.217873 | -2880.697448 | -1481.866451 | -2697.820544 | -875.118099 | -758.576749 | -16.787217 | -378.878598 | 4089.363437 | -12477.695182 | -125.306344 | -2966.516361 | -1539.447180 | -2746.710717 | -986.955956 | -785.260232 | -16.538086 | -384.744100 | 4133.141251 | 7.07334 | 0.65 | 48.9395 | 1.7076 | 14.5468 | 11.562153 | 0.0 | 7.8134 | 11.4532 | 3.2432 | 0.0498 | 0.1426 | 0.3565 | 0.106109 | 0.0 | 0.0 | 1 | 1180.0 | 1.0 | -9.448 | 55.896906 | 2.7049 | 1.3632 | 0.0490 | 10.3353 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -889.125226 | -670.934890 | 150.149906 | 20.665419 | 82.069460 | 0.405807 | 0.038712 | 0.010619 | 0.002097 | 0.002286 | 0.080498 | 0.576997 | 0.055631 | 1.430376 | 0.599800 | 0.127654 | 0.000239 | 0.000923 | 0.081268 | 0.708770 | 0.722384 | 0.722384 | 0.722384 | 0.003026 | 2.2104 | 44.103094 | 2.8565 | -741.707841 | -587.118037 | 106.382551 | 15.439601 | 53.975711 | -1630.833067 | -1258.052927 | 256.532457 | 36.105020 | 136.045171 | 0.001998 | -0.000133 | 0.000055 | 0.000004 | 0.001529 | -0.000114 | 0.000074 | 0.000006 | 1453.15 | 1.0 | 0 | 0.65 |
| 1 | 1180.083129 | 322.363043 | 1453.15 | 1.0 | 0.65 | 0.106109 | 0.445689 | 0.011694 | 0.156133 | 0.106077 | 0.0 | 0.078713 | 0.009342 | 0.111753 | 0.057265 | 0.000579 | 0.001099 | 0.021656 | -12283.648081 | -131.217873 | -2880.697448 | -1481.866451 | -2697.820544 | -875.118099 | -758.576749 | -16.787217 | -378.878598 | 4089.363437 | -12477.695182 | -125.306344 | -2966.516361 | -1539.447180 | -2746.710717 | -986.955956 | -785.260232 | -16.538086 | -384.744100 | 4133.141251 | 7.07334 | 0.65 | 48.9395 | 1.7076 | 14.5468 | 11.562153 | 0.0 | 7.8134 | 11.4532 | 3.2432 | 0.0498 | 0.1426 | 0.3565 | 0.106109 | 0.0 | 0.0 | 2 | 1180.0 | 1.0 | -9.448 | 55.896906 | 2.7049 | 1.3632 | 0.0490 | 10.3353 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -889.125226 | -670.934890 | 150.149906 | 20.665419 | 82.069460 | 0.405807 | 0.038712 | 0.010619 | 0.002097 | 0.002286 | 0.080498 | 0.576997 | 0.055631 | 1.430376 | 0.599800 | 0.127654 | 0.000239 | 0.000923 | 0.081268 | 0.708770 | 0.722384 | 0.722384 | 0.722384 | 0.003026 | 2.2104 | 44.103094 | 2.8565 | -741.707841 | -587.118037 | 106.382551 | 15.439601 | 53.975711 | -1630.833067 | -1258.052927 | 256.532457 | 36.105020 | 136.045171 | 0.001998 | -0.000133 | 0.000055 | 0.000004 | 0.001529 | -0.000114 | 0.000074 | 0.000006 | 1453.15 | 1.0 | 1 | 0.65 |
| 2 | 1180.083129 | 322.363043 | 1453.15 | 1.0 | 0.65 | 0.106109 | 0.445689 | 0.011694 | 0.156133 | 0.106077 | 0.0 | 0.078713 | 0.009342 | 0.111753 | 0.057265 | 0.000579 | 0.001099 | 0.021656 | -12283.648081 | -131.217873 | -2880.697448 | -1481.866451 | -2697.820544 | -875.118099 | -758.576749 | -16.787217 | -378.878598 | 4089.363437 | -12477.695182 | -125.306344 | -2966.516361 | -1539.447180 | -2746.710717 | -986.955956 | -785.260232 | -16.538086 | -384.744100 | 4133.141251 | 7.07334 | 0.65 | 48.9395 | 1.7076 | 14.5468 | 11.562153 | 0.0 | 7.8134 | 11.4532 | 3.2432 | 0.0498 | 0.1426 | 0.3565 | 0.106109 | 0.0 | 0.0 | 3 | 1180.0 | 1.0 | -9.448 | 55.896906 | 2.7049 | 1.3632 | 0.0490 | 10.3353 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -889.125226 | -670.934890 | 150.149906 | 20.665419 | 82.069460 | 0.405807 | 0.038712 | 0.010619 | 0.002097 | 0.002286 | 0.080498 | 0.576997 | 0.055631 | 1.430376 | 0.599800 | 0.127654 | 0.000239 | 0.000923 | 0.081268 | 0.708770 | 0.722384 | 0.722384 | 0.722384 | 0.003026 | 2.2104 | 44.103094 | 2.8565 | -741.707841 | -587.118037 | 106.382551 | 15.439601 | 53.975711 | -1630.833067 | -1258.052927 | 256.532457 | 36.105020 | 136.045171 | 0.001998 | -0.000133 | 0.000055 | 0.000004 | 0.001529 | -0.000114 | 0.000074 | 0.000006 | 1453.15 | 1.0 | 2 | 0.65 |
| 3 | 909.541313 | 248.459196 | 1453.15 | 1.0 | 0.65 | 0.174339 | 0.456132 | 0.013816 | 0.163597 | 0.105564 | 0.0 | 0.048790 | 0.010300 | 0.108707 | 0.064346 | 0.000704 | 0.001355 | 0.026688 | -12571.484753 | -155.026276 | -3018.418492 | -1474.700833 | -1672.233653 | -851.270226 | -852.370179 | -20.425741 | -466.908045 | 2594.172305 | -12770.078864 | -148.042148 | -3108.340255 | -1532.003129 | -1702.538038 | -960.060385 | -882.352914 | -20.122612 | -474.136349 | 2621.943667 | 6.81294 | 0.65 | 50.8353 | 2.0476 | 15.4702 | 7.875019 | 0.0 | 7.8919 | 11.3077 | 3.6987 | 0.0615 | 0.1784 | 0.4459 | 0.174339 | 0.0 | 0.0 | 4 | 1180.0 | 1.0 | -8.319 | 44.686234 | 2.6387 | 1.5255 | 0.0351 | 6.5021 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -729.691232 | -553.768074 | 121.063316 | 16.934974 | 66.123105 | 0.408704 | 0.049839 | 0.010763 | 0.003345 | 0.002017 | 0.051490 | 0.612639 | 0.060601 | 1.607300 | 0.669707 | 0.123438 | 0.000244 | 0.000918 | 0.093562 | 0.761409 | 0.730981 | 0.730981 | 0.730981 | 0.004260 | 2.4458 | 155.313766 | 3.1037 | -2539.546999 | -1994.001576 | 375.422650 | 50.041172 | 193.525898 | -3269.238231 | -2547.769650 | 496.485966 | 66.976146 | 259.649003 | 0.003297 | -0.000143 | 0.000049 | 0.000002 | 0.001234 | -0.000097 | 0.000073 | 0.000006 | 1453.15 | 1.0 | 3 | 0.65 |
| 4 | 1120.051169 | 305.964126 | 1453.15 | 4.0 | 0.65 | 0.088679 | 0.423335 | 0.014335 | 0.175160 | 0.086181 | 0.0 | 0.093588 | 0.009105 | 0.085683 | 0.073941 | 0.000890 | 0.001825 | 0.035956 | -11667.560054 | -160.847115 | -3231.750607 | -1203.918730 | -3207.664808 | -670.973688 | -979.479549 | -25.831113 | -629.055995 | 4618.323075 | -11851.874697 | -153.600751 | -3328.027751 | -1250.699273 | -3265.794429 | -756.722410 | -1013.933447 | -25.447765 | -638.794547 | 4667.763554 | 7.02113 | 0.65 | 47.0739 | 2.1197 | 16.5263 | 13.655123 | 0.0 | 6.4283 | 8.8927 | 4.2407 | 0.0776 | 0.2397 | 0.5994 | 0.088679 | 0.0 | 0.0 | 5 | 1180.0 | 4.0 | -9.395 | 33.248594 | 2.7463 | 1.3455 | 0.0119 | 12.4442 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -519.502831 | -388.524460 | 90.134103 | 12.106775 | 48.371558 | 0.379223 | 0.060544 | 0.013647 | 0.001527 | 0.000467 | 0.100219 | 0.545487 | 0.047987 | 1.479920 | 0.704750 | 0.094522 | 0.000247 | 0.001330 | 0.164303 | 0.687288 | 0.759876 | 0.759876 | 0.759876 | 0.008261 | 2.0688 | 66.751406 | 2.9567 | -1100.722101 | -868.021114 | 160.135559 | 22.576115 | 80.899907 | -1620.224933 | -1256.545574 | 250.269661 | 34.682890 | 129.271465 | 0.001730 | -0.000093 | 0.000050 | 0.000003 | 0.000986 | -0.000067 | 0.000081 | 0.000006 | 1453.15 | 4.0 | 4 | 0.65 |
[6]:
fig, (ax1) = plt.subplots(1, 1, figsize=(5,4.5), sharey=True)
ax1.plot(Smythe_CalcSulf['FeOt_Liq'], Smythe_CalcSulf['SCSS2_ppm_ideal_Smythe2017'],
'ok', mfc='red')
ax1.set_ylabel('SCSS (ppm)')
ax1.set_xlabel('FeO$_{T}$ Liq (Wt%)')
[6]:
Text(0.5, 0, 'FeO$_{T}$ Liq (Wt%)')
Second MELTS file
This one was kindly supplied by Lydia Harmon, its from the local MELTS version
[7]:
df_out2=ss.import_data('melts-liquid_HarmonExample.tbl', MELTS=True)
df_out2.head()
---------------------------------------------------------------------------
FileNotFoundError Traceback (most recent call last)
Cell In[7], line 1
----> 1 df_out2=ss.import_data('melts-liquid_HarmonExample.tbl', MELTS=True)
2 df_out2.head()
File g:\my drive\berkeley_new\pysulfsat\pysulfsat_structure\src\PySulfSat\import_data.py:86, in import_data(filename, sheet_name, Petrolog, MELTS, MELTS_txt, suffix)
82 my_input=df2
85 elif MELTS is True:
---> 86 df=pd.read_table(filename, sep=',')
87 df.columns=df.columns.str.replace('wt% ','',regex=True)
88 df2=df.rename(columns={
89 'SiO2': 'SiO2_Liq',
90 'TiO2': 'TiO2_Liq',
(...)
102 'H2O': 'H2O_Liq'
103 })
File c:\Users\penny\anaconda3\lib\site-packages\pandas\util\_decorators.py:211, in deprecate_kwarg.<locals>._deprecate_kwarg.<locals>.wrapper(*args, **kwargs)
209 else:
210 kwargs[new_arg_name] = new_arg_value
--> 211 return func(*args, **kwargs)
File c:\Users\penny\anaconda3\lib\site-packages\pandas\util\_decorators.py:331, in deprecate_nonkeyword_arguments.<locals>.decorate.<locals>.wrapper(*args, **kwargs)
325 if len(args) > num_allow_args:
326 warnings.warn(
327 msg.format(arguments=_format_argument_list(allow_args)),
328 FutureWarning,
329 stacklevel=find_stack_level(),
330 )
--> 331 return func(*args, **kwargs)
File c:\Users\penny\anaconda3\lib\site-packages\pandas\io\parsers\readers.py:1289, in read_table(filepath_or_buffer, sep, delimiter, header, names, index_col, usecols, squeeze, prefix, mangle_dupe_cols, dtype, engine, converters, true_values, false_values, skipinitialspace, skiprows, skipfooter, nrows, na_values, keep_default_na, na_filter, verbose, skip_blank_lines, parse_dates, infer_datetime_format, keep_date_col, date_parser, dayfirst, cache_dates, iterator, chunksize, compression, thousands, decimal, lineterminator, quotechar, quoting, doublequote, escapechar, comment, encoding, encoding_errors, dialect, error_bad_lines, warn_bad_lines, on_bad_lines, delim_whitespace, low_memory, memory_map, float_precision, storage_options)
1274 kwds_defaults = _refine_defaults_read(
1275 dialect,
1276 delimiter,
(...)
1285 defaults={"delimiter": "\t"},
1286 )
1287 kwds.update(kwds_defaults)
-> 1289 return _read(filepath_or_buffer, kwds)
File c:\Users\penny\anaconda3\lib\site-packages\pandas\io\parsers\readers.py:605, in _read(filepath_or_buffer, kwds)
602 _validate_names(kwds.get("names", None))
604 # Create the parser.
--> 605 parser = TextFileReader(filepath_or_buffer, **kwds)
607 if chunksize or iterator:
608 return parser
File c:\Users\penny\anaconda3\lib\site-packages\pandas\io\parsers\readers.py:1442, in TextFileReader.__init__(self, f, engine, **kwds)
1439 self.options["has_index_names"] = kwds["has_index_names"]
1441 self.handles: IOHandles | None = None
-> 1442 self._engine = self._make_engine(f, self.engine)
File c:\Users\penny\anaconda3\lib\site-packages\pandas\io\parsers\readers.py:1735, in TextFileReader._make_engine(self, f, engine)
1733 if "b" not in mode:
1734 mode += "b"
-> 1735 self.handles = get_handle(
1736 f,
1737 mode,
1738 encoding=self.options.get("encoding", None),
1739 compression=self.options.get("compression", None),
1740 memory_map=self.options.get("memory_map", False),
1741 is_text=is_text,
1742 errors=self.options.get("encoding_errors", "strict"),
1743 storage_options=self.options.get("storage_options", None),
1744 )
1745 assert self.handles is not None
1746 f = self.handles.handle
File c:\Users\penny\anaconda3\lib\site-packages\pandas\io\common.py:856, in get_handle(path_or_buf, mode, encoding, compression, memory_map, is_text, errors, storage_options)
851 elif isinstance(handle, str):
852 # Check whether the filename is to be opened in binary mode.
853 # Binary mode does not support 'encoding' and 'newline'.
854 if ioargs.encoding and "b" not in ioargs.mode:
855 # Encoding
--> 856 handle = open(
857 handle,
858 ioargs.mode,
859 encoding=ioargs.encoding,
860 errors=errors,
861 newline="",
862 )
863 else:
864 # Binary mode
865 handle = open(handle, ioargs.mode)
FileNotFoundError: [Errno 2] No such file or directory: 'melts-liquid_HarmonExample.tbl'
Lets calculate the SCAS using Chowdhury & Dasgupta (2019)
[ ]:
CD_2019=ss.calculate_CD2019_SCAS(df=df_out2, T_K=df_out2['T_K'])
CD_2019.head()
| SCAS6_ppm | lnXS | Xs | molesS | SiO2_Liq | TiO2_Liq | Al2O3_Liq | FeOt_Liq | MnO_Liq | MgO_Liq | CaO_Liq | Na2O_Liq | K2O_Liq | P2O5_Liq | H2O_Liq | Fe3Fet_Liq | Ni_Liq_ppm | Cu_Liq_ppm | Index | T (C) | P (kbars) | log(10) f O2 | liq mass (gm) | liq rho (gm/cc) | Fe2O3_Liq | Cr2O3_Liq | FeO_Liq | NiO_Liq | CoO | CO2 | SO3 | Cl2O-1 | F2O-1 | liq G (kJ) | liq H (kJ) | liq S (J/K) | liq V (cc) | liq Cp (J/K) | activity SiO2 | activity TiO2 | activity Al2O3 | activity Fe2O3 | activity MgCr2O4 | activity Fe2SiO4 | activity MnSi0.5O2 | activity Mg2SiO4 | activity NiSi0.5O2 | activity CoSi0.5O2 | activity CaSiO3 | activity Na2SiO3 | activity KAlSiO4 | activity Ca3(PO4)2 | activity CO2 | activity SO3 | activity Cl2O-1 | activity F2O-1 | activity H2O | liq vis (log 10 poise) | sol mass (gm) | sol rho (gm/cc) | sol G (kJ) | sol H (kJ) | sol S (J/K) | sol V (cc) | sol Cp (J/K) | sys G (kJ) | sys H (kJ) | sys S (J/K) | sys V (cc) | sys Cp (J/K) | sys dVdT (cc/K) | sys dVdP (cc/bar) | sys alpha (1/K) | sys beta (1/bar) | liq dVdT (cc/K) | liq dVdP (cc/bar) | liq alpha (1/K) | liq beta (1/bar) | T_K | P_kbar | Sample_ID_Liq | SiO2_Liq_mol_prop | MgO_Liq_mol_prop | MnO_Liq_mol_prop | FeOt_Liq_mol_prop | CaO_Liq_mol_prop | Al2O3_Liq_mol_prop | Na2O_Liq_mol_prop | K2O_Liq_mol_prop | TiO2_Liq_mol_prop | P2O5_Liq_mol_prop | H2O_Liq_mol_prop | Cr2O3_Liq_mol_prop | SiO2_Liq_mol_frac | MgO_Liq_mol_frac | MnO_Liq_mol_frac | FeOt_Liq_mol_frac | CaO_Liq_mol_frac | Al2O3_Liq_mol_frac | Na2O_Liq_mol_frac | K2O_Liq_mol_frac | TiO2_Liq_mol_frac | P2O5_Liq_mol_frac | H2O_Liq_mol_frac | Cr2O3_Liq_mol_frac | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 438.366930 | -7.112429 | 0.000815 | 0.001367 | 68.8282 | 0.5518 | 13.5613 | 3.181474 | 0.0 | 0.725 | 2.5639 | 3.7448 | 3.4309 | 0.0 | 3.3339 | 0.222373 | 0.0 | 0.0 | 1 | 1200.0 | 1.0 | -7.227 | 103.163294 | 2.1740 | 0.7861 | 0.0 | 2.4740 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -1773.476045 | -1328.663310 | 301.946669 | 47.453132 | 142.097431 | 0.553617 | 0.032203 | 0.003857 | 0.004846 | 0.0 | 0.041888 | 0.0 | 0.008894 | 0.0 | 0.0 | 0.031910 | 0.000038 | 0.010466 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.092379 | 3.5247 | 6.560663 | 0.1450 | -174.146344 | -72.176310 | 69.221592 | 45.243659 | 19.572511 | -1947.622389 | -1400.839620 | 371.168261 | 92.696791 | 161.669942 | 0.043761 | -0.044749 | 0.000472 | 0.000483 | 0.006093 | -0.000836 | 0.000128 | 0.000018 | 1473.15 | 1.0 | 0 | 1.146430 | 0.018002 | 0.0 | 0.044316 | 0.045757 | 0.133110 | 0.060468 | 0.036452 | 0.006913 | 0.0 | 0.185363 | 0.0 | 0.683697 | 0.010736 | 0.0 | 0.026429 | 0.027288 | 0.079383 | 0.036061 | 0.021739 | 0.004123 | 0.0 | 0.110545 | 0.0 |
| 1 | 437.316747 | -7.114845 | 0.000813 | 0.001364 | 68.8277 | 0.5518 | 13.5612 | 3.181444 | 0.0 | 0.725 | 2.5639 | 3.7448 | 3.4309 | 0.0 | 3.3347 | 0.222460 | 0.0 | 0.0 | 2 | 1199.0 | 1.0 | -7.238 | 103.164177 | 2.1742 | 0.7864 | 0.0 | 2.4737 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -1773.197240 | -1328.815508 | 301.859003 | 47.448509 | 142.096780 | 0.553587 | 0.032249 | 0.003850 | 0.004849 | 0.0 | 0.041918 | 0.0 | 0.008897 | 0.0 | 0.0 | 0.031911 | 0.000038 | 0.010456 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.092517 | 3.5298 | 6.559813 | 0.1451 | -174.054588 | -72.186535 | 69.199339 | 45.200130 | 19.571994 | -1947.251828 | -1401.002043 | 371.058343 | 92.648639 | 161.668774 | 0.043771 | -0.044710 | 0.000472 | 0.000483 | 0.006093 | -0.000836 | 0.000128 | 0.000018 | 1472.15 | 1.0 | 1 | 1.146419 | 0.018002 | 0.0 | 0.044316 | 0.045757 | 0.133108 | 0.060468 | 0.036452 | 0.006913 | 0.0 | 0.185407 | 0.0 | 0.683677 | 0.010736 | 0.0 | 0.026428 | 0.027287 | 0.079380 | 0.036061 | 0.021738 | 0.004123 | 0.0 | 0.110569 | 0.0 |
| 2 | 436.274762 | -7.117249 | 0.000811 | 0.001361 | 68.8271 | 0.5518 | 13.5611 | 3.181504 | 0.0 | 0.725 | 2.5638 | 3.7448 | 3.4308 | 0.0 | 3.3355 | 0.222569 | 0.0 | 0.0 | 3 | 1198.0 | 1.0 | -7.249 | 103.165061 | 2.1745 | 0.7868 | 0.0 | 2.4734 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -1772.918548 | -1328.967724 | 301.771284 | 47.443887 | 142.096120 | 0.553556 | 0.032294 | 0.003842 | 0.004853 | 0.0 | 0.041948 | 0.0 | 0.008899 | 0.0 | 0.0 | 0.031912 | 0.000037 | 0.010445 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.092655 | 3.5349 | 6.558963 | 0.1452 | -173.962832 | -72.196744 | 69.177067 | 45.156588 | 19.571487 | -1946.881380 | -1401.164467 | 370.948351 | 92.600475 | 161.667608 | 0.043780 | -0.044671 | 0.000473 | 0.000482 | 0.006093 | -0.000836 | 0.000128 | 0.000018 | 1471.15 | 1.0 | 2 | 1.146410 | 0.018002 | 0.0 | 0.044317 | 0.045755 | 0.133107 | 0.060468 | 0.036451 | 0.006913 | 0.0 | 0.185451 | 0.0 | 0.683659 | 0.010736 | 0.0 | 0.026428 | 0.027286 | 0.079378 | 0.036060 | 0.021737 | 0.004123 | 0.0 | 0.110593 | 0.0 |
| 3 | 435.220295 | -7.119686 | 0.000809 | 0.001357 | 68.8265 | 0.5518 | 13.5610 | 3.181474 | 0.0 | 0.725 | 2.5638 | 3.7447 | 3.4308 | 0.0 | 3.3363 | 0.222656 | 0.0 | 0.0 | 4 | 1197.0 | 1.0 | -7.261 | 103.165946 | 2.1747 | 0.7871 | 0.0 | 2.4731 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -1772.639970 | -1329.119957 | 301.683511 | 47.439267 | 142.095452 | 0.553525 | 0.032340 | 0.003835 | 0.004856 | 0.0 | 0.041979 | 0.0 | 0.008902 | 0.0 | 0.0 | 0.031913 | 0.000037 | 0.010434 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.092793 | 3.5400 | 6.558111 | 0.1454 | -173.871074 | -72.206936 | 69.154774 | 45.113032 | 19.570992 | -1946.511044 | -1401.326893 | 370.838285 | 92.552299 | 161.666444 | 0.043790 | -0.044633 | 0.000473 | 0.000482 | 0.006093 | -0.000836 | 0.000128 | 0.000018 | 1470.15 | 1.0 | 3 | 1.146400 | 0.018002 | 0.0 | 0.044316 | 0.045755 | 0.133106 | 0.060466 | 0.036451 | 0.006913 | 0.0 | 0.185496 | 0.0 | 0.683640 | 0.010735 | 0.0 | 0.026428 | 0.027285 | 0.079376 | 0.036058 | 0.021737 | 0.004123 | 0.0 | 0.110618 | 0.0 |
| 4 | 434.175173 | -7.122108 | 0.000807 | 0.001354 | 68.8259 | 0.5518 | 13.5609 | 3.181444 | 0.0 | 0.725 | 2.5638 | 3.7447 | 3.4308 | 0.0 | 3.3371 | 0.222743 | 0.0 | 0.0 | 5 | 1196.0 | 1.0 | -7.272 | 103.166832 | 2.1749 | 0.7874 | 0.0 | 2.4728 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | -1772.361507 | -1329.272209 | 301.595683 | 47.434647 | 142.094775 | 0.553494 | 0.032385 | 0.003828 | 0.004860 | 0.0 | 0.042009 | 0.0 | 0.008905 | 0.0 | 0.0 | 0.031914 | 0.000037 | 0.010424 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.092932 | 3.5451 | 6.557257 | 0.1455 | -173.779314 | -72.217111 | 69.132461 | 45.069463 | 19.570508 | -1946.140821 | -1401.489320 | 370.728144 | 92.504111 | 161.665283 | 0.043800 | -0.044594 | 0.000473 | 0.000482 | 0.006093 | -0.000836 | 0.000128 | 0.000018 | 1469.15 | 1.0 | 4 | 1.146389 | 0.018002 | 0.0 | 0.044316 | 0.045755 | 0.133105 | 0.060466 | 0.036451 | 0.006913 | 0.0 | 0.185540 | 0.0 | 0.683620 | 0.010735 | 0.0 | 0.026427 | 0.027285 | 0.079374 | 0.036058 | 0.021736 | 0.004123 | 0.0 | 0.110642 | 0.0 |
[ ]:
plt.plot(CD_2019['T_K'], CD_2019['SCAS6_ppm'], '-r')
plt.ticklabel_format(useOffset=False)
plt.xlabel('T (K)')
plt.ylabel('SCAS (ppm)')
Text(0, 0.5, 'SCAS (ppm)')
[ ]:
[ ]:
[ ]:
[ ]: