“Kinetic Optimization” Module

The core module of optimizing kinetic parameters

class panpython.sdk.kinetic_opt.kinetic_optimize.KdbBuilder(opt_file: str, dump_path: str, pandat_exe: str, batch_file: str | None = None)

Bases: object

Parameters:

• batch_file (str) – full path of batch file

• opt_file (str) – full path of opt file

• pandat_exe (str) – full path of pandat.exe

Examples

>>> from panpython.sdk.kinetic_opt.kinetic_optimize import KdbBuilder
>>> m_kdb = KdbBuilder(batch_file='template_batchfile.pbfx',
...                    opt_file='example.opt',
...                    dump_path='./kopt_output/',
...                    pandat_exe='pandat.exe')
>>> m_kdb.fit_wrapper()

property elapsed_pandat_time

total time cost by Pandat.exe

property elapsed_solver_time

total time cost of kinetic optimization

fit_wrapper()

a wrapper of fitting opt files