def _dsarrfit(temps, rate_constants, a_guess, n_guess, ea_guess, fit_type,
dsarrfit_path, a_conv_factor):
""" call the dsarrfit code for either a single or double fit
"""
# Write the input file for the ratefit code
ratefit_inp_str = dsarrfit_io.write_input(temps, rate_constants, a_guess,
n_guess, ea_guess)
dsarrfit_inp_file = os.path.join(dsarrfit_path, 'arrfit.dat')
with open(dsarrfit_inp_file, 'w') as arrfit_infile:
arrfit_infile.write(ratefit_inp_str)
# Run the ratefit program
dsarrfit_io.run_dsarrfit(dsarrfit_path)
# Read the output of the single and double fit
#if fit_type == 'single':
# arrname = 'arrfit.out'
#elif fit_type == 'double':
# arrname = 'darrfit.out'
arrname = 'arrfit.out'
dsarrfit_out_file = os.path.join(dsarrfit_path, arrname)
with open(dsarrfit_out_file, 'r') as arrfit_outfile:
arrfit_out_str = arrfit_outfile.read()
# Parse the ratefit files for the Arrhenius fit parameters
fit_params = dsarrfit_io.read_params(arrfit_out_str, fit_type,
a_conv_factor)
return fit_params
def _dsarrfit(temps, rate_constants, arr1_guess, arr2_guess, fit_type,
dsarrfit_path, a_conv_factor):
""" Routine calls the dsarrfit code to fit a set of rate constants
to a single or double Arrhenius functional expression
:param temps: temperatures
:type temps: numpy.ndarray
:param rate_constants: rate constants
:type rate_constants: numpy.ndarray
:param arr1_guess: A, n, Ea forr Arrhenius 1
:type arr1_guess: list(float)
:param arr2_guess: A, n, Ea forr Arrhenius 2
:type arr2_guess: list(float)
:param fit_type: var signaling for a single or double fit
:type fit_type: str
:param dsarrfit_path: path to run dsarrfit
:type dsarrfit_path: str
:param a_conv_factor: Conversion factor for A parameter
:type a_conv_factor: float
:return fit_params: fitting parameters for function
:rtype: list(float)
"""
# Write the input file for the ratefit code
ratefit_inp_str = dsarrfit_io.write_input(temps,
rate_constants,
fit_type=fit_type,
arr1_guess=arr1_guess,
arr2_guess=arr2_guess)
dsarrfit_inp_file = os.path.join(dsarrfit_path, 'arrfit.dat')
with open(dsarrfit_inp_file, 'w') as arrfit_infile:
arrfit_infile.write(ratefit_inp_str)
# Run the ratefit program
dsarrfit_io.run_dsarrfit(dsarrfit_path)
# Read the output of the single and double fit
# if fit_type == 'single':
# arrname = 'sgl_arrfit.out'
# else:
# arrname = 'dbl_arrfit.out'
arrname = 'arrfit.out'
dsarrfit_out_file = os.path.join(dsarrfit_path, arrname)
if os.path.exists(dsarrfit_out_file):
with open(dsarrfit_out_file, 'r') as arrfit_outfile:
arrfit_out_str = arrfit_outfile.read()
# Parse the ratefit files for the Arrhenius fit parameters
fit_params = dsarrfit_io.read_params(arrfit_out_str, fit_type,
a_conv_factor)
else:
fit_params = None
return fit_params