The tsolmod4rkt library is the isolation of TSolMod (with all its subclasses and constructors) into a separate library. Where TSolMod instances are initialized after reading the ipm_dat (and minor parts of dch_dat, dbr_dat) JSON documents sent from GEMSGUI into a truncated variant of MULTI data structure, that only contain arrays used in TSolMod.
Added Python API for using tsolmod4rkt (TSolMod) activity models from Reaktoro (via wrappers on these API methods) or other chemical solver codes, or simply in Python files or Jupyter notebooks.
Changes into main GEMS3K
Implemented DataCH and DataBR API (datach_api.h, datach_api.cpp and datach_formats.cpp). Functions for allocation and reading/writing DATACH and DATABR structures are separated from the TNode class.
Added phase and components names to the initial structure of TSolMod class, and implemented printing of TSolMod structure to JSON and key-value formats for comparing results.
Added subdirectory tsolmod4rkt with the TSolModMulti class to initialize and manage Phase models and the SolModCalc class as c++ API for phase models.
The tsolmod4rkt library is the isolation of TSolMod (with all its subclasses and constructors) into a separate library. Where TSolMod instances are initialized after reading the ipm_dat (and minor parts of dch_dat, dbr_dat) JSON documents sent from GEMSGUI into a truncated variant of MULTI data structure, that only contain arrays used in TSolMod.
Added Python API for using tsolmod4rkt (TSolMod) activity models from Reaktoro (via wrappers on these API methods) or other chemical solver codes, or simply in Python files or Jupyter notebooks.
Changes into main GEMS3K
Implemented DataCH and DataBR API (datach_api.h, datach_api.cpp and datach_formats.cpp). Functions for allocation and reading/writing DATACH and DATABR structures are separated from the TNode class.
Added phase and components names to the initial structure of TSolMod class, and implemented printing of TSolMod structure to JSON and key-value formats for comparing results.
Added subdirectory tsolmod4rkt with the TSolModMulti class to initialize and manage Phase models and the SolModCalc class as c++ API for phase models.