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Added an iPython example with auto-generated figures
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@alongd
alongd committed Nov 1, 2023
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204 changes: 204 additions & 0 deletions ipython/flux_diagram/Generate Flux Diagram.ipynb
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36 changes: 36 additions & 0 deletions ipython/flux_diagram/HOCHO_flux_diagrams/flux_diagrams/H(3)/flux_diagram_2.0_s.dot
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digraph G {
label="Flux diagram at 2.0 s, ROP range: [8.01e-17, 1.51e-02] mol/cm³/s)";
"H(3)" [fillcolor="#DCE5F4", fontsize=8, penwidth=1.7530392047540462, style=filled, xlabel="2.80e-11"];
"CO(8)" [fontsize=8, penwidth=3.999999999999999, xlabel="4.68e-05"];
"H2(4)" [fontsize=8, penwidth=3.927639860174137, xlabel="2.95e-05"];
"OH(5)" [fontsize=8, penwidth=1.6100755035270433, xlabel="1.12e-11"];
"H(3)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- H2(4) - OH(5)", penwidth=3.984676425213845];
"H(3)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- CO(8) - OH(5)", penwidth=3.984676425213845];
"H(3)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- CO(8) - H2(4)", penwidth=3.984676425213845];
"HOCO(10)" [fontsize=8, penwidth=0.5383397186827532, xlabel="1.21e-14"];
"H(3)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.2\n+ HOCHO(1)\n- HOCO(10)", penwidth=3.7536269933534743];
"H(3)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="0.2\n+ HOCHO(1)\n- H2(4)", penwidth=3.7536269933534743];
"HOCO(10)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="1.0\n- OH(5)", penwidth=3.997757463516357];
"HOCO(10)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="1.0\n- CO(8)", penwidth=3.997757463516357];
"CO2(9)" [fontsize=8, penwidth=3.927639907930275, xlabel="2.95e-05"];
"H2O(17)" [fontsize=8, penwidth=3.9999999645295996, xlabel="4.68e-05"];
"OH(5)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- H(3) - H2O(17)", penwidth=4.0];
"OH(5)" -> "H(3)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- CO2(9) - H2O(17)", penwidth=4.0];
"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- CO2(9) - H(3)", penwidth=4.0];
"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="0.8\n+ HOCHO(1)\n- HOCO(10)", penwidth=3.9539926576457947];
"OH(5)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="0.8\n+ HOCHO(1)\n- H2O(17)", penwidth=3.9539926576457947];
"OCHO(11)" [fontsize=8, penwidth=0.19999999999999937, xlabel="1.40e-15"];
"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="0.1\n+ HOCHO(1)\n- OCHO(11)", penwidth=3.67123391780574];
"OH(5)" -> "OCHO(11)" [arrowhead=vee, fontsize=8, label="0.1\n+ HOCHO(1)\n- H2O(17)", penwidth=3.67123391780574];
"OCHO(11)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="0.1\n- H(3)", penwidth=3.676279894902382];
"OCHO(11)" -> "H(3)" [arrowhead=vee, fontsize=8, label="0.1\n- CO2(9)", penwidth=3.676279894902382];
"H2O(17)" -> "H(3)" [arrowhead=vee, fontsize=8, label="4.3e-10\n- OH(5)", penwidth=0.43016435137560394];
"H2O(17)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="4.3e-10\n- H(3)", penwidth=0.43016435137560394];
"H2O(17)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.1e-10\n+ CO(8)\n- H2(4)", penwidth=0.20000000000000034];
"H2O(17)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="1.1e-10\n+ CO(8)\n- CO2(9)", penwidth=0.20000000000000034];
"CO2(9)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="3.6e-08\n+ HOCHO(1)", penwidth=1.4627966491004998];
"H2(4)" -> "H(3)" [arrowhead=vee, fontsize=8, label="1.0e-04\n+ OH(5)\n- H2O(17)", penwidth=2.483741242797586];
"H2(4)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="1.0e-04\n+ OH(5)\n- H(3)", penwidth=2.483741242797586];
"CO(8)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="2.0e-03\n+ OH(5)\n- H(3)", penwidth=2.9739529963274607];
"CO(8)" -> "H(3)" [arrowhead=vee, fontsize=8, label="2.0e-03\n+ OH(5)\n- CO2(9)", penwidth=2.9739529963274607];
}
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24 changes: 24 additions & 0 deletions ipython/flux_diagram/HOCHO_flux_diagrams/flux_diagrams/HOCHO(1)/flux_diagram_2.0_s.dot
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digraph G {
label="Flux diagram at 2.0 s, ROP range: [8.01e-17, 1.51e-02] mol/cm³/s)";
"HOCHO(1)" [fillcolor="#DCE5F4", fontsize=8, penwidth=4.0, style=filled, xlabel="1.69e-01"];
"CO(8)" [fontsize=8, penwidth=2.6712938924744143, xlabel="4.68e-05"];
"H2O(17)" [fontsize=8, penwidth=2.671293855796359, xlabel="4.68e-05"];
"HOCHO(1)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="1.0\n- H2O(17)", penwidth=4.0];
"HOCHO(1)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="1.0\n- CO(8)", penwidth=4.0];
"CO2(9)" [fontsize=8, penwidth=2.596470167350586, xlabel="2.95e-05"];
"H2(4)" [fontsize=8, penwidth=2.5964701179685017, xlabel="2.95e-05"];
"HOCHO(1)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="0.6\n- H2(4)", penwidth=3.9466405710292745];
"HOCHO(1)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.6\n- CO2(9)", penwidth=3.9466405710292745];
"H(3)" [fontsize=8, penwidth=0.34783116462852137, xlabel="2.80e-11"];
"H2(4)" -> "H(3)" [arrowhead=vee, fontsize=8, label="5.2e-09\n+ OH(5)\n- H2O(17)", penwidth=1.7955577099046087];
"H2(4)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="5.2e-09\n+ OH(5)\n- H(3)", penwidth=1.7955577099046087];
"HOCO(10)" [fontsize=8, penwidth=0.7324480422152477, xlabel="1.21e-14"];
"CO2(9)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="1.8e-12\n+ HOCHO(1)", penwidth=1.1729774870268643];
"OH(5)" [fontsize=8, penwidth=0.2000000000000002, xlabel="1.12e-11"];
"H2O(17)" -> "H(3)" [arrowhead=vee, fontsize=8, label="2.1e-14\n- OH(5)", penwidth=0.3608065303110556];
"H2O(17)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="2.1e-14\n- H(3)", penwidth=0.3608065303110556];
"H2O(17)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="5.3e-15\n+ CO(8)\n- H2(4)", penwidth=0.2];
"H2O(17)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="5.3e-15\n+ CO(8)\n- CO2(9)", penwidth=0.2];
"CO(8)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.0e-07\n+ OH(5)\n- H(3)", penwidth=2.138048850394896];
"CO(8)" -> "H(3)" [arrowhead=vee, fontsize=8, label="1.0e-07\n+ OH(5)\n- CO2(9)", penwidth=2.138048850394896];
}
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34 changes: 34 additions & 0 deletions ipython/flux_diagram/HOCHO_flux_diagrams/flux_diagrams/HOCO(10)/flux_diagram_2.0_s.dot
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digraph G {
label="Flux diagram at 2.0 s, ROP range: [8.01e-17, 1.51e-02] mol/cm³/s)";
"HOCO(10)" [fillcolor="#DCE5F4", fontsize=8, penwidth=0.5383397186827532, style=filled, xlabel="1.21e-14"];
"CO(8)" [fontsize=8, penwidth=3.999999999999999, xlabel="4.68e-05"];
"OH(5)" [fontsize=8, penwidth=1.6100755035270433, xlabel="1.12e-11"];
"HOCO(10)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="1.0\n- OH(5)", penwidth=3.997757463516357];
"HOCO(10)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="1.0\n- CO(8)", penwidth=3.997757463516357];
"CO2(9)" [fontsize=8, penwidth=3.927639907930275, xlabel="2.95e-05"];
"H(3)" [fontsize=8, penwidth=1.7530392047540462, xlabel="2.80e-11"];
"H2O(17)" [fontsize=8, penwidth=3.9999999645295996, xlabel="4.68e-05"];
"OH(5)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- H(3) - H2O(17)", penwidth=4.0];
"OH(5)" -> "H(3)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- CO2(9) - H2O(17)", penwidth=4.0];
"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="1.0\n+ HOCHO(1)\n- CO2(9) - H(3)", penwidth=4.0];
"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="0.8\n+ HOCHO(1)\n- HOCO(10)", penwidth=3.9539926576457947];
"OH(5)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="0.8\n+ HOCHO(1)\n- H2O(17)", penwidth=3.9539926576457947];
"OCHO(11)" [fontsize=8, penwidth=0.19999999999999937, xlabel="1.40e-15"];
"OH(5)" -> "H2O(17)" [arrowhead=vee, fontsize=8, label="0.1\n+ HOCHO(1)\n- OCHO(11)", penwidth=3.67123391780574];
"OH(5)" -> "OCHO(11)" [arrowhead=vee, fontsize=8, label="0.1\n+ HOCHO(1)\n- H2O(17)", penwidth=3.67123391780574];
"OCHO(11)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="0.1\n- H(3)", penwidth=3.676279894902382];
"OCHO(11)" -> "H(3)" [arrowhead=vee, fontsize=8, label="0.1\n- CO2(9)", penwidth=3.676279894902382];
"H2O(17)" -> "H(3)" [arrowhead=vee, fontsize=8, label="4.3e-10\n- OH(5)", penwidth=0.43016435137560394];
"H2O(17)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="4.3e-10\n- H(3)", penwidth=0.43016435137560394];
"H2(4)" [fontsize=8, penwidth=3.927639860174137, xlabel="2.95e-05"];
"H2O(17)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="1.1e-10\n+ CO(8)\n- H2(4)", penwidth=0.20000000000000034];
"H2O(17)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="1.1e-10\n+ CO(8)\n- CO2(9)", penwidth=0.20000000000000034];
"H(3)" -> "CO(8)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- H2(4) - OH(5)", penwidth=3.984676425213845];
"H(3)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- CO(8) - OH(5)", penwidth=3.984676425213845];
"H(3)" -> "OH(5)" [arrowhead=vee, fontsize=8, label="0.9\n+ HOCHO(1)\n- CO(8) - H2(4)", penwidth=3.984676425213845];
"H(3)" -> "H2(4)" [arrowhead=vee, fontsize=8, label="0.2\n+ HOCHO(1)\n- HOCO(10)", penwidth=3.7536269933534743];
"H(3)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="0.2\n+ HOCHO(1)\n- H2(4)", penwidth=3.7536269933534743];
"CO2(9)" -> "HOCO(10)" [arrowhead=vee, fontsize=8, label="3.6e-08\n+ HOCHO(1)", penwidth=1.4627966491004998];
"CO(8)" -> "CO2(9)" [arrowhead=vee, fontsize=8, label="2.0e-03\n+ OH(5)\n- H(3)", penwidth=2.9739529963274607];
"CO(8)" -> "H(3)" [arrowhead=vee, fontsize=8, label="2.0e-03\n+ OH(5)\n- CO2(9)", penwidth=2.9739529963274607];
}
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