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Updates jupyter notebook
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RATapi/examples/convert_rascal_project/convert_rascal.ipynb

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"source": [
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"### RasCAL-1 to RAT\n",
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"\n",
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"RasCAL-1 (R1) project structs can be converted to RAT Project classes, and vice versa. This is done via the functions `r1_to_project_class` and `project_class_to_r1`.\n",
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"RasCAL-1 (R1) project structs can be converted to RAT Projects, and vice versa. This is done via the functions `r1_to_project` and `project_to_r1`.\n",
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"\n",
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"Converting from R1 to a `Project` is very simple. We use the example R1 project in the file `R1monolayerVolumeModel.mat`, which is a project for analysing a monolayer of DSPC with various deuterations (tail-deuterated, head-deuterated, fully deuterated, hydrogenated)"
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]
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"Simply give the file path to the function `r1_to_project_class`, and it returns a RAT `Project` that you can use exactly like any other."
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"Simply give the file path to the function `r1_to_project`, and it returns a RAT `Project` that you can use exactly like any other."
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]
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},
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{
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"metadata": {},
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"outputs": [],
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"source": [
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"from RATapi.utils.convert import r1_to_project_class\n",
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"from RATapi.utils.convert import r1_to_project\n",
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"\n",
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"project = r1_to_project_class(\"R1monolayerVolumeModel.mat\")\n",
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"project = r1_to_project(\"R1monolayerVolumeModel.mat\")\n",
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"print(project)"
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]
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},
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"`project_class_to_r1` takes parameters `project` and `filename`, which are the `Project` object and filename for the produced .mat file respectively. This .mat file can then be loaded into RasCAL-1.\n",
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"`project_to_r1` takes parameters `project` and `filename`, which are the `Project` object and filename for the produced .mat file respectively. This .mat file can then be loaded into RasCAL-1.\n",
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"\n",
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"Alternatively, if one sets `return_struct=True`, the struct is returned as a Python dictionary instead of being saved.\n",
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"\n",
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"metadata": {},
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"outputs": [],
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"source": [
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"from RATapi.utils.convert import project_class_to_r1\n",
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"from RATapi.utils.convert import project_to_r1\n",
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"from pprint import pp # for printing the struct\n",
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"\n",
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"# save to a file called lipid_bilayer.mat\n",
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"project_class_to_r1(lipid_bilayer_project, filename=\"lipid_bilayer.mat\")\n",
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"project_to_r1(lipid_bilayer_project, filename=\"lipid_bilayer.mat\")\n",
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"\n",
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"# return as a Python dictionary\n",
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"struct = project_class_to_r1(lipid_bilayer_project, return_struct=True)\n",
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"struct = project_to_r1(lipid_bilayer_project, return_struct=True)\n",
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"pp(struct)"
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]
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}

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