From c34b8c62a81899fffe75c83da306eca5b0c8c722 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 23 May 2019 17:18:53 -0400 Subject: [PATCH] Add note about uncertainty to simulate.py documentation --- documentation/source/users/rmg/modules/simulate.rst | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/documentation/source/users/rmg/modules/simulate.rst b/documentation/source/users/rmg/modules/simulate.rst index ffbeab5397..431c7e8465 100644 --- a/documentation/source/users/rmg/modules/simulate.rst +++ b/documentation/source/users/rmg/modules/simulate.rst @@ -1,8 +1,8 @@ .. _simulate: -*********************************** -Simulation and Sensitivity Analysis -*********************************** +*********************************************** +Simulation and Sensitivity/Uncertainty Analysis +*********************************************** For sensitivity analysis, RMG-Py must be compiled with the DASPK solver, which is done by default but has some dependency restrictions. (See :ref:`License Restrictions on Dependencies ` for more details.) @@ -35,3 +35,6 @@ with the file name ``sensitivity_1_SPC_1.csv`` with the first index value indica the sensitivity analysis is conducted for. Sensitivities to thermo of individual species is also saved as semi normalized sensitivities dln(C_i)/d(G_j) where the units are given in 1/(kcal mol-1). The sensitivityThreshold is set to some value so that only sensitivities for dln(C_i)/dln(k_j) > sensitivityThreshold or dlnC_i/d(G_j) > sensitivityThreshold are saved to this file. + +Uncertainty analysis can also be requested via input file options. For more details, see :ref:`uncertaintyanalysis`. +The results of the analysis will be printed in the ``simulate.log`` file which is generated.