Keywords and settings

From MKMCXX
Revision as of 10:51, 12 July 2017 by Ifilot (talk | contribs)
Jump to: navigation, search

Settings block

The list below is an overview of all the keywords that can be placed inside the &settings block. All keywords have a default value, so if these are not specified within the block, then the default value is used.

List of keywords and their meaning
Keyword Explanation Default value
DEBUG Output additional debug statements 0
PRESSURE The total pressure in the gas phase. If the value if negative, calculate the total pressure from the sum of the starting pressure of the compounds. -1
ABSTOL Absolute tolerance used in solving the system of differential equations 1e-12
RELTOL Relative tolerance used in solving the system of differential equations 1e-12
PRECISION Amount of significant digits to use in output. 10
USETIMESTAMP Whether to place the output in a new folder which name is based on the current time stamp. If 0, then all output is placed inside a 'RUN' folder. 1
ORDERS Whether to calculate the reaction orders. (You need to set KEYCOMPONENTS for this) 1
EACT Whether to calculate the apparent activation energy. (You need to set KEYCOMPONENTS for this) 1
DRC Whether to perform a degree of rate control analysis. (You need to set KEYCOMPONENTS for this) 1
TDRC Whether to perform a thermodynamic degree of rate control analysis. (You need to set KEYCOMPONENTS for this) 1
GNUPLOT Whether to output GNUPlot-style graphs 1
ORDERSDIFF Step size used in the linear fitting of reaction orders 0.2 (Wide: 0.4; Normal: 0.2; Tight: 0.002)
EACTDIFF Step size used in the linear fitting of the apparent activation energy 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002)
DRCDIFF Step size used in the linear fitting for the degree of rate control analysis 0.002 (Wide: 0.02; Normal: 0.002; Tight: 0.00002)
BOOSTER Default multiplier used to speed-up reaction rates; sometimes leads to faster convergence towards the steady-state solution 1.0
SOLVERTYPE Type of integration method to use for solving the system of ordinary differential equations 1.0 (BDF)
SOLSTOPTIME Specificies when the solver should re-evaluate the Jacobian matrix. A value of 1 means at every time step. 1.0
SOLMAXSTEP Maximum number of internal steps the solver is allowed to take. 5000
SOLTESTFAIL Maximum number of test failures before the solver gives up 70
SOLCONVFAIL Maximum number of convergence failures before the solver gives up 100

Graphs block

Inside the graphs block, you can set the colors used in the non-GNUPLOT graphs for specific components. On each line, you place the compound between curly brackets followed by the RGB color code. For example:

&graphs
# fix colors for particular compounds
{A*} #E74C3D
{B*} #F29C1F
{C*} #287FB9
{*}  #15A086