Model Module#

The Model module of ThermoEngine implements a Python interface with the Phase objective-C classes as well as the infrastructure for pure phase thermodynamic calibration. The module contains methods that allow for loading and selection of built-in thermodynamic databases.

class thermoengine.model.SysComp(comp, H2O='input', CO2='none', units='wt', basis='formula', components=None, stoic=None)#

Lightweight composition object

Parameters:
comparray or dataframe of compositions (1D or 2D)

Array or table defining compositions. If labeled datafame is provided, then column headers are used as components by default. Otherwise, the components must be defined in the optional components parameter.

H2O{‘input’,’none’,value(s)}, optional
Optional override for H2O content.

  • ‘input’ - (default) comp table value used if present

  • ‘none’ - H2O is ignored as a component

  • value(s) - H2O value is overriden using float or float array

CO2{‘input’,’none’,value(s)}, optional
Optional override for CO2 content.

  • ‘input’ - comp table value used if present

  • ‘none’ - (default) CO2 is ignored as a component

  • value(s) - CO2 value is overriden using float or float array

units{‘wt’,’mol’}, optional

Define input units for comp array

basis{‘formula’, ‘atomic’}, optional

Define input basis for molar comp

components{‘oxides’, ‘major_oxides’, implicit column headers, explicit str array}, optional
Define names of input component endmembers. Standard oxides are assumed by default unless the comp table include headers.

  • ‘oxides’ - standard petrology oxide order (see SysComp.STD_OXIDES)

  • ‘major_oxides’ - Major geological oxides (see SysComp.MAJOR_OXIDES)

  • implicit col headers - Comp data table includes column headers, they will be used

  • explicit str array - Defines order for complete set of components.

    • If comp data array lacks column headers, they are provided here.

    • Otherwise, this defines the full set of components, while comp array may include only subset.

stoicdicts, optional

Nested dicts defining the elemental stoichiometry of each endmember.

Optional input required only for custom components. Input unneeded for standard oxides.

Example input:
  • stoic = {

    ‘MgSiO3’: {‘Mg’:1, ‘Si’:1, ‘O’:3},

    ‘Mg2SiO4’: {‘Mg’:2, ‘Si’:1, ‘O’:4},

    ‘Fe2SiO4’: {‘Fe’:2, ‘Si’:1, ‘O’:4},

    }

Attributes:
elem_names
elem_nums
elem_wts
elems
endmember_natom
endmember_stoic
endmember_wts
endmembers

Methods

mol_comp([components, basis, normalize])

Molar composition

wt_comp([components, normalize])

Composition by weight
mol_comp(components='oxides', basis='formula', normalize=False)#

Molar composition

Parameters:
components{‘oxides’,’endmems’,’elems’}, optional

Define components for expression of composition

basis{‘formula’, ‘atomic’}, optional

Define molar comp basis for oxides or endmems

normalizeboolean, optional

Normalize output, default is False.

Returns:
mol_comppandas DataFrame

Data table of mols of each component

wt_comp(components='oxides', normalize=False)#

Composition by weight

Parameters:
components{‘oxides’,’endmems’,’elems’}, optional

Define components for expression of composition

normalizeboolean, optional

Normalize output, default is False.

Returns:
wt_comppandas DataFrame

Data table of wt for each component