From 06a99aadf9c0db602a673c544b9fb432674ee667 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 19 Oct 2022 10:59:37 -0400
Subject: [PATCH] Some docs for estimation of parameters
---
doc/source/models/multifluid.ipynb | 44 ++++++++++++++++++++++++++----
1 file changed, 39 insertions(+), 5 deletions(-)
diff --git a/doc/source/models/multifluid.ipynb b/doc/source/models/multifluid.ipynb
index f518f1d..e225edf 100644
--- a/doc/source/models/multifluid.ipynb
+++ b/doc/source/models/multifluid.ipynb
@@ -103,7 +103,7 @@
"source": [
"# By default teqp looks for fluids relative to the set of fluids in ROOT/dev/fluids\n",
"# The name (case-sensitive) should match the .json file, without the json extension.\n",
- "%timeit model = teqp.build_multifluid_model([\"Methane\", \"Ethane\"], teqp.get_datapath())"
+ "%timeit model = teqp.build_multifluid_model([\"Methane\"], teqp.get_datapath())"
]
},
{
@@ -122,7 +122,7 @@
"# And if you provide valid aliases, alias lookup will be used to resolve the name\n",
"# But beware, this is rather a lot slower than the above because all fluid files need to be read\n",
"# in to build the alias map\n",
- "%timeit model = teqp.build_multifluid_model([\"n-C1H4\", \"n-C3H8\"], teqp.get_datapath())"
+ "%timeit model = teqp.build_multifluid_model([\"n-C1H4\"], teqp.get_datapath())"
]
},
{
@@ -149,7 +149,8 @@
"# Building this map takes a little while (somewhat faster in C++) due to all the file reads\n",
"# If you know your files will not change, good idea to build this alias map yourself.\n",
"%timeit aliasmap = teqp.build_alias_map(teqp.get_datapath())\n",
- "aliasmap = teqp.build_alias_map(teqp.get_datapath())"
+ "aliasmap = teqp.build_alias_map(teqp.get_datapath())\n",
+ "aliasmap"
]
},
{
@@ -168,7 +169,7 @@
"# Then load the absolute paths from the alias map, \n",
"# which will guarantee that you hit exactly what you were looking for,\n",
"# resolving aliases as needed\n",
- "identifiers = [aliasmap[n] for n in [\"Neon\", \"Hydrogen\"]]\n",
+ "identifiers = [aliasmap[n] for n in [\"n-C1H4\"]]\n",
"%timeit model = teqp.build_multifluid_model(identifiers, teqp.get_datapath())"
]
},
@@ -276,9 +277,42 @@
"params, swap_needed = teqp.get_BIPdep(BIP, ['74-82-8','Ethane'])\n",
"params"
]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Estimation of interaction parameters\n",
+ "\n",
+ "Estimation of interaction parameters can be used when no mixture model is present. The ``flags`` keyword argument allows the user to control how estimation is applied. The ``flags`` keyword argument should be a dictionary, with keys of ``\"estimate\"`` to provide the desired estimation scheme as-needed. For now, the only allowed estimation scheme is ``Lorentz-Berthelot``. \n",
+ "\n",
+ "If it is desired to force the estimation, the ``\"force-estimate\"`` to force the use of the provided esimation scheme for all binaries, even when one is available. The value associated with ``\"force-estimate\"`` is ignored."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "params, swap_needed = teqp.get_BIPdep(BIP, ['74-82-8','74-84-0'], flags={'force-estimate':'yes', 'estimate': 'Lorentz-Berthelot'})\n",
+ "params"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# And without the force, the forcing is ignored\n",
+ "params, swap_needed = teqp.get_BIPdep(BIP, ['74-82-8','74-84-0'], flags={'estimate': 'Lorentz-Berthelot'})\n",
+ "params"
+ ]
}
],
"metadata": {
+ "celltoolbar": "Edit Metadata",
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
@@ -294,7 +328,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
- "version": "3.10.4"
+ "version": "3.10.6"
}
},
"nbformat": 4,
--
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