{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# I - An example to start with ..." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "
gri30.yaml
contains all the important informations about the chemistry, meaning :ck2yaml
.ck2yaml --input=./CK2YAML/mech.inp --thermo=./CK2YAML/therm.dat --transport=./CK2YAML/tran.dat
cti2yaml
:cti2yaml ./CTI2YAML/gri30.cti
\n", "The typical shape of a **yaml** file will be the following :\n", "
" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "\n", "\n",
"UNITS DIRECTIVE\n",
"
\n",
"\n",
"### Phase & Interface data\n",
"\n",
"\n",
"PHASE ENTRIES(name, thermo, elements, species, kinetics, reactions, transport, state*, options)
\n",
"INTERFACE ENTRIES(name, elements, species, reactions, phases, site_density, state*)\n",
"
\n",
"\n",
"### Species & Elements data\n",
"\n",
"\n",
"ELEMENT ENTRIES(symbol, atomic_mass)\n",
"SPECIES ENTRIES(name, composition, thermo ,transport, note, size, charge)\n",
"
\n",
"\n",
"### Reaction data\n",
"\n",
"REACTION ENTRIES(equation, type, rate-constant, efficiencies, options)
\n",
"
\n"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"\n", "A data file consists of entries and directives, both of which have a syntax much like functions.\n", "
" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "A **directive** will tell the code how the entry parameters are to be interpreted, such as what is the\n", "default unit system, or how certain errors should be handled. For example :" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ " units: {length: cm, quantity: mol, activation-energy: cal/mol}\n",
"
"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"An **entry** defines an object, for example, a reaction or a species. Entries have fields, that can be assigned\n",
"values. Take the definition of the argon species :"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"\n",
"- name: AR\n",
" composition: {Ar: 1}\n",
" thermo:\n",
" model: NASA7\n",
" temperature-ranges: [300.0, 1000.0, 5000.0]\n",
" data:\n",
" - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]\n",
" - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]\n",
" transport:\n",
" model: gas\n",
" geometry: atom\n",
" diameter: 3.33\n",
" well-depth: 136.5\n",
" note: '120186'\n",
"
"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Its fields are its **name**, **compositions**, **thermodynamic**, **transport** and **notes** properties. < field name > : < value >
, and the fields can be specified on one line or extended across several to be read more easily, as it was the case in the previous example. Some fields are required, otherwise processing the file will abort and an error message will be printed.