Calibrate functions¶
The phases subpackage implements a Python interface with the Phase Objective-C classes as well as the infrastructure for pure phase thermodynamic calibration.
-
class
calibrate.Database(rxn_data, modelDB=None, reaction_library=None, ignore_kinetics=False, contaminant_phases=None, rxn_trans_typ='logistic', TOLsvd=0.0001, Ndraw=10, ortho_scale=15, TOL=1e-10, phase_priors=None, rxn_priors=None, ref_energy_phases=None)[source]¶ Calibration database model object.
- Parameters
- rxn_data: pandas df
experimental data input
- modelDB: str
choose thermodynamic model database (e.g., ‘Berman’ is a valid input)
- reaction_library:
- TOLsvd: int
- Ndraw: int
- ortho_scale: int
ratio that dictates level of rxn complexity (orthogonality/simplicity)
- TOL: int
complexity of rxns
- ignore_kinetics: boolean, default False
- contaminant_phases: str list
- rxn_trans_typ: [‘logisitic’]
- Tscl_energy: 1.0
- Returns
- rxn_svd: array of ints
matrix of valid, lineraly independent reactions