{ "cells": [ { "cell_type": "markdown", "id": "a287858e", "metadata": {}, "source": [ "**Table of contents** \n", "- [How to add a new fluorophore or new photophysical transitions](#toc1_) \n", " - [Adding a fluorophore](#toc1_1_) \n", " - [Adding a single state transition](#toc1_2_) \n", " - [Adding an ET transition](#toc1_3_) \n", " - [*Spectra](#toc1_4_) \n", " - [**Constants](#toc1_5_) \n", "\n", "\n", "" ] }, { "cell_type": "markdown", "id": "8a17cd06", "metadata": {}, "source": [ "# [How to add a new fluorophore or new photophysical transitions](#toc0_)" ] }, { "cell_type": "markdown", "id": "3e1ea529", "metadata": {}, "source": [ "## [Adding a fluorophore](#toc0_)\n", "1. Create a new instance of FluorophoreData in fluodata.py\n", "2. Overwrite the known constants**\n", "3. Create a Fluorophore instance with a name matching the variable in fluodata.py\n", "4. Provide datafiles containing absorption and emission spectra* in a folder in fluorophore_spectra and keep the naming convention (e.g., absorption of S0 should be named absorption_S0.csv). The name of the folder should be provided as a str in fluo_data.py (data_files=str)." ] }, { "cell_type": "markdown", "id": "96c80306", "metadata": {}, "source": [ "## [Adding a single state transition](#toc0_)\n", "1. Check if the involved photophysical states are present in transitions.py SingleState, if not, add them\n", "2. Add the transition as a transition.py - TransitionType\n", "3. For automatic read-in, add the rate constant to fluo_data.py (to base class with value 0 and to class instance with true value). Add the transition to transitions.py - derive_transitions(). If the rate depends on other factors, add appropriate constants to fluo_data.py**, look for an appropriate function in formulas.py and if not available, add it. Call the function in derive_transitions() to get the rate constant." ] }, { "cell_type": "markdown", "id": "b0d91877", "metadata": {}, "source": [ "## [Adding an ET transition](#toc0_)\n", "1. Check if the involved photophysical states are present in transitions.py SingleState and if the PairedState exists, if not, add them\n", "2. Add the transition as a transition.py - TransitionType\n", "3. For automatic read-in, provide absorption spectra* of the acceptor state and emission spectra* for the donor state. Add the transition to transitions.py - derive_energy_transfer_transitions(). " ] }, { "cell_type": "markdown", "id": "f15bacf2", "metadata": { "vscode": { "languageId": "plaintext" } }, "source": [ "## [*Spectra](#toc0_)\n", "The absorption spectra should contain absolute extinction coefficient values for each wavelength (nm) [200, 201, ..., 1000]. The emission spectrum should contain relative values where 1 corresponds to maximum emission, for each wavelength (nm) [200, 201, ..., 1000]." ] }, { "cell_type": "markdown", "id": "896e067f", "metadata": {}, "source": [ "## [**Constants](#toc0_)\n", "If a cross section is provided, it should correspond to the excitation wavelength used. Energy transfers refer to absorption spectra, not individual cross sections." ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.14.4" } }, "nbformat": 4, "nbformat_minor": 5 }