From c3a5098c2c405c8a62a291302014116ceb595e83 Mon Sep 17 00:00:00 2001 From: TSikes <50559900+tsikes@users.noreply.github.com> Date: Fri, 6 Aug 2021 09:54:08 -0500 Subject: [PATCH] Tinkering with ranges and bounds --- src/calculate/optimize/fit_coeffs.py | 4 ++-- src/calculate/optimize/mech_optimize.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/calculate/optimize/fit_coeffs.py b/src/calculate/optimize/fit_coeffs.py index b443daf..4343abc 100644 --- a/src/calculate/optimize/fit_coeffs.py +++ b/src/calculate/optimize/fit_coeffs.py @@ -30,7 +30,7 @@ #falloff_bnds = np.array([[1E-12, 1E-12, 0.1], [1E30, 1E30, 1]]) #falloff_bnds[:,0:2] = np.log(falloff_bnds[:,0:2]) # ln(k_0), ln(k_inf), Fcent -falloff_bnds = np.log([[1E-6, 1E-6, 1E-3], [1E25, 1E25, 1]]) # ln(k_0), ln(k_inf), ln(Fcent) +falloff_bnds = np.log([[1E-6, 1E-6, 0.1], [1E30, 1E30, 1]]) # ln(k_0), ln(k_inf), ln(Fcent) troe_falloff_0 = [[0.6, 200, 600, 1200], # (0, 0, 0) # (0, 0, 1) @@ -571,7 +571,7 @@ def LPL_HPL_Fcent(self): # CURRENTLY A KNOWN BUG IF FULL LIMIT IS HELD CONSTA #{'algorithm': nlopt.LN_COBYLA, 'xtol_rel': 1E-2, 'ftol_rel': 1E-2, # 'initial_step': 1E-3, 'max_eval': 500}, #{'algorithm': nlopt.LN_COBYLA, 'xtol_rel': 1E-2, 'ftol_rel': 1E-2, - # 'initial_step': 1E-4, 'max_eval': 1000} # LN_COBYLA + # 'initial_step': 1E-4, 'max_eval': 500} # LN_COBYLA ] # set scipy curve-fit loss diff --git a/src/calculate/optimize/mech_optimize.py b/src/calculate/optimize/mech_optimize.py index e629b71..82d77b2 100644 --- a/src/calculate/optimize/mech_optimize.py +++ b/src/calculate/optimize/mech_optimize.py @@ -185,7 +185,7 @@ def _set_coef_opt(self): return coef_opt - def _set_rxn_coef_opt(self, min_T_range=1000, min_P_range_factor=2): + def _set_rxn_coef_opt(self, min_T_range=1500, min_P_range_factor=3): mech = self.parent.mech rxn_coef_opt = [] for coef in self.coef_opt: