.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "auto_examples/_4_unorganized/plot_melts2_sims.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_auto_examples__4_unorganized_plot_melts2_sims.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_auto_examples__4_unorganized_plot_melts2_sims.py:


MELTS2.0: Simulations with a calibrated model
=============================================

Load the best-fit calibrated MELTS2.0 model and use it 
Open this code in an executable MyBinder instance (MyBinder links may be slow to load-- please be patient!):

.. image:: https://mybinder.org/badge_logo.svg
  :target: https://mybinder.org/v2/gl/swmatthews-research%2FThermoEngineLite/main?urlpath=%2Fdoc%2Ftree%2F.%2Fdoc%2Fsource%2Fmanual_examples%2Fmelts2_sims%2Fplot_melts2_sims.ipynb

.. GENERATED FROM PYTHON SOURCE LINES 15-26

.. code-block:: Python

    import numpy as np
    import pandas as pd
    import matplotlib.pyplot as plt
    import thermoengine as thermo
    from thermoengine import rockychem, redox
    import json

    from thermoengine import magmaforge
    import pandas as pd # a useful data analysis package









.. GENERATED FROM PYTHON SOURCE LINES 27-29

Load the MELTS2 calibration parameters
--------------------------------------

.. GENERATED FROM PYTHON SOURCE LINES 29-46

.. code-block:: Python


    filenm = "model_fit.json"
    # filenm = "model_fit_med.json"
    # filenm = "model_fit_unconstr.json"
    # filenm = "model_fit_uniform.json"
    with open(f"input_files/{filenm}") as f:
        model_fit = json.load(f)

    param_best_fit = np.array(model_fit['param_svd_mean']).dot(np.array(model_fit['Vh_param_svd_proj']))
    param_best_fit

    database = thermo.Database('MELTS_v1_0')

    Liq = database.get_phase('Liq')
    Liq.set_param_values(param_names=model_fit['param_names'], param_values=param_best_fit )









.. GENERATED FROM PYTHON SOURCE LINES 47-66

.. code-block:: Python



    morb_oxides = pd.Series({
                'SiO2':  48.68,
                'TiO2':   1.01,
                'Al2O3': 17.64,
                'Fe2O3':  0.89,
                'Cr2O3':  0.0425,
                'FeO':    7.59,
                'MgO':    9.10,
                'CaO':   12.45,
                'Na2O':   2.65,
                'K2O':    0.03,
                'P2O5':   0.08,
                'H2O':    0.2},) # Values in grams (extensive units)











.. GENERATED FROM PYTHON SOURCE LINES 67-69

Equil crystallization
---------------------

.. GENERATED FROM PYTHON SOURCE LINES 69-87

.. code-block:: Python


    sys = magmaforge.System(comp = morb_oxides,
                            P_bar = 1000.0, # bars
                            T_C = 1300, # C
                            logfO2 = ('NNO',-1), # setting fO2 equal to 1 log unit below the QFM buffer
                            database=database, # liquid model name
                            )

    sys.crystallize(
          method='equil', # equilibrium crystallization
          T_step=5, # decrease in temperature at each step
          fix_fO2=True, # hold fO2 constant at initial fO2 value, relative to indicated buffer
                  )

    # magmaforge.plot.phase_fractions(sys.history)
    magmaforge.plot.magma_evolution(sys.history)





.. image-sg:: /auto_examples/_4_unorganized/images/sphx_glr_plot_melts2_sims_001.png
   :alt: plot melts2 sims
   :srcset: /auto_examples/_4_unorganized/images/sphx_glr_plot_melts2_sims_001.png
   :class: sphx-glr-single-img


.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    /workspaces/ThermoEngineLite/thermoengine/thermoengine/magmaforge/system.py:260: UserWarning: Warning: Setting an fO2 value will redistribute the FeO and Fe2O3 values given.
      warnings.warn('Warning: Setting an fO2 value will redistribute the FeO and Fe2O3 values given.')




.. GENERATED FROM PYTHON SOURCE LINES 88-90

Frac crystallization
--------------------

.. GENERATED FROM PYTHON SOURCE LINES 90-110

.. code-block:: Python


    sys = magmaforge.System(comp = morb_oxides,
                            P_bar = 1000.0, # bars
                            T_C = 1300, # C
                            logfO2 = ('NNO',0), 
                            database=database, 
                            # database="MELTS_v1_0", # liquid model name
                            )

    sys.crystallize(
          method='frac',
          T_step=5, # decrease in temperature at each step
          fix_fO2=True, # hold fO2 constant at initial fO2 value, relative to indicated buffer
          T_final_C=800
        )

    # magmaforge.plot.phase_fractions(sys.history)
    magmaforge.plot.magma_evolution(sys.history)





.. image-sg:: /auto_examples/_4_unorganized/images/sphx_glr_plot_melts2_sims_002.png
   :alt: plot melts2 sims
   :srcset: /auto_examples/_4_unorganized/images/sphx_glr_plot_melts2_sims_002.png
   :class: sphx-glr-single-img


.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    /workspaces/ThermoEngineLite/thermoengine/thermoengine/magmaforge/system.py:260: UserWarning: Warning: Setting an fO2 value will redistribute the FeO and Fe2O3 values given.
      warnings.warn('Warning: Setting an fO2 value will redistribute the FeO and Fe2O3 values given.')





.. rst-class:: sphx-glr-timing

   **Total running time of the script:** (0 minutes 34.652 seconds)


.. _sphx_glr_download_auto_examples__4_unorganized_plot_melts2_sims.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: plot_melts2_sims.ipynb <plot_melts2_sims.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: plot_melts2_sims.py <plot_melts2_sims.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: plot_melts2_sims.zip <plot_melts2_sims.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_