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cf286c675b324904921375cbfaa0e7b53c4cc529
nanoconc/prof.ipynb
Cian Hughes cf286c675b First commit (yeah, its a mess)
2024-02-02 09:38:42 +00:00

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{
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"execution_count": 1,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"Importing modules...\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Loading parameters...\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Calculating absorbance spectrum...\n",
"Calculation time: "
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
" 0.325362 seconds (5.42 M allocations: 455.666 MiB, 15.68% gc time)\n"
]
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],
"text/plain": [
"@vlplot(\n",
" mark={\n",
" type=\"rect\",\n",
" stroke=\"#505050\"\n",
" },\n",
" transform=[\n",
" {\n",
" calculate=\"datum.level+0.9\",\n",
" as=\"level2\"\n",
" }\n",
" ],\n",
" selection={\n",
" grid={\n",
" type=\"interval\",\n",
" bind=\"scales\"\n",
" },\n",
" highlight={\n",
" type=\"single\",\n",
" on=\"mouseover\",\n",
" empty=\"none\"\n",
" },\n",
" select={\n",
" type=\"multi\",\n",
" empty=\"none\"\n",
" }\n",
" },\n",
" width=800,\n",
" height=400,\n",
" title=\"Profile Results\",\n",
" encoding={\n",
" x={\n",
" axis=nothing,\n",
" field=\"x1\"\n",
" },\n",
" x2={\n",
" field=\"x2\"\n",
" },\n",
" y={\n",
" axis=nothing,\n",
" field=\"level\",\n",
" type=\"quantitative\"\n",
" },\n",
" y2={\n",
" field=\"level2\",\n",
" type=\"quantitative\"\n",
" },\n",
" fillOpacity={\n",
" condition=[\n",
" {\n",
" selection=\"highlight\",\n",
" value=0.6\n",
" },\n",
" {\n",
" selection=\"select\",\n",
" value=0.5\n",
" }\n",
" ],\n",
" value=1\n",
" },\n",
" strokeWidth={\n",
" condition=[\n",
" {\n",
" selection=\"highlight\",\n",
" value=0.5\n",
" },\n",
" {\n",
" selection=\"select\",\n",
" value=0.5\n",
" }\n",
" ],\n",
" value=0\n",
" },\n",
" color={\n",
" legend={\n",
" title=nothing,\n",
" orient=\"bottom\"\n",
" },\n",
" field=\"status\",\n",
" type=\"nominal\"\n",
" },\n",
" tooltip={\n",
" field=\"sf\"\n",
" }\n",
" },\n",
" data={\n",
" values=...\n",
" }\n",
")"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"println(\"\\nImporting modules...\")\n",
"\n",
"include(\"src/nanoconc.jl\")\n",
"using CSV\n",
"using DataFrames\n",
"using Profile, ProfileVega\n",
"\n",
"println(\"Loading parameters...\")\n",
"\n",
"refmed = 1.333 # refractive index of the medium\n",
"wavel1, wavel2 = 250.0, 900.0 # wavelengths to calculate between\n",
"numval = 0x00001000 # number of values to calculate in spectrum\n",
"particledata = [2.5 1.0\n",
" 5.0 1.0\n",
" 10.0 1.0\n",
" 20.0 1.0\n",
" 30.0 1.0\n",
" 40.0 1.0\n",
" 50.0 1.0\n",
" 60.0 1.0\n",
" 70.0 1.0\n",
" 80.0 1.0\n",
" 90.0 1.0\n",
" 100.0 1.0]\n",
"materialdata = nanoconc.loadmaterial(\"Gold\", disp=false)\n",
"ppml = 10000.0 # particles per ml nanoconc.quantumcalc.numtomol(ppml) -> conc\n",
"d0 = 1.0 # path length\n",
"params = (refmed, wavel1, wavel2, numval, particledata, materialdata, ppml, d0)\n",
"spectrum = nanoconc.abspredict(params...)\n",
"\n",
"println(\"Calculating absorbance spectrum...\")\n",
"print(\"Calculation time: \")\n",
"\n",
"@time spectrum = nanoconc.abspredict(params...)\n",
"CSV.write(\"abs.csv\", DataFrame(spectrum, :auto), writeheader=false)\n",
"\n",
"ProfileVega.@profview nanoconc.abspredict(params...)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Julia 1.9.1",
"language": "julia",
"name": "julia-1.9"
},
"language_info": {
"file_extension": ".jl",
"mimetype": "application/julia",
"name": "julia",
"version": "1.9.1"
},
"orig_nbformat": 4
},
"nbformat": 4,
"nbformat_minor": 2
}
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