From ef8bfe347cefcc847d898408607841d8d80ad17c Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 26 Jan 2022 17:29:42 -0700 Subject: [PATCH 01/10] Update p3ht tutorial to use grits --- examples/workflow-p3ht.ipynb | 434 +++++++++++++++++++++++++++++++---- 1 file changed, 395 insertions(+), 39 deletions(-) diff --git a/examples/workflow-p3ht.ipynb b/examples/workflow-p3ht.ipynb index 6c9cd74..4b85b51 100644 --- a/examples/workflow-p3ht.ipynb +++ b/examples/workflow-p3ht.ipynb @@ -23,14 +23,25 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "id": "attached-spain", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/jenny/miniconda3/envs/morphct/lib/python3.7/site-packages/h5py/__init__.py:46: DeprecationWarning: `np.typeDict` is a deprecated alias for `np.sctypeDict`.\n", + " from ._conv import register_converters as _register_converters\n" + ] + } + ], "source": [ "import gsd.hoomd\n", "import numpy as np\n", "\n", + "from grits import CG_System\n", + "\n", "from morphct.chromophores import amber_dict, get_chromo_ids_smiles\n", "from morphct.system import System" ] @@ -45,10 +56,58 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 2, "id": "heavy-probability", "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "gsdfile = \"p3ht-trajectory.gsd\"\n", "\n", @@ -61,24 +120,31 @@ "id": "roman-bread", "metadata": {}, "source": [ - "Next let's use SMARTS matching to detect our chromophores. This SMARTS string shown below is for p3ht. \n", - "\n", - "Note: The positions/orientations in the final frame of the gsd file are not optimal, so we are using the first frame (before any distortion) for SMARTS matching and then mapping those indices to the final structure. Sometimes SMARTS matching is not the best method to find the chromophores--check the ITIC example to see another method." + "Next let's use [GRiTS](https://github.com/cmelab/grits), a coarse-graining tool which can find instances of chemical moieties in a trajectory using [SMARTS grammar](https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html), to get a mapping of the indices of our chromophores. For more about how GRiTS works, check out [the documentation](https://grits.readthedocs.io/en/latest/). We're going to use the SMARTS representation of thiophene to find all instances of thiophene in our trajectory." ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 3, "id": "neural-innocent", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/jenny/Projects/grits/grits/coarsegrain.py:169: UserWarning: Some atoms have been left out of coarse-graining!\n", + " warn(\"Some atoms have been left out of coarse-graining!\")\n" + ] + } + ], "source": [ - "smarts_str = \"c1cscc1CCCCCC\"\n", + "smarts_str = \"c1cscc1\"\n", "\n", "with gsd.hoomd.open(gsdfile) as f:\n", " snap0 = f[0]\n", "\n", - "aaids = get_chromo_ids_smiles(snap0, smarts_str, system.conversion_dict)" + "cg_system = CG_System(gsdfile, beads={\"_B\":smarts_str}, conversion_dict=amber_dict)" ] }, { @@ -91,24 +157,60 @@ }, { "cell_type": "code", - "execution_count": null, - "id": "wireless-revelation", - "metadata": {}, - "outputs": [], - "source": [ - "# the indices of the donor in one molecule\n", - "# saved for use in morphct-flow\n", - "np.savetxt(\"p3ht_d_ids.csv\", aaids[:16], fmt=\"%i\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, + "execution_count": 4, "id": "northern-mambo", "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ - "system.add_chromophores(aaids, \"donor\")\n", + "system.add_chromophores(cg_system.mapping[\"_B...c1cscc1\"], \"donor\")\n", "\n", "system.visualize_chromophores()" ] @@ -123,10 +225,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 5, "id": "forbidden-keyboard", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "There are 212 chromophore pairs\n", + "Starting singles energy calculation...\n", + "Finished in 11.76 s. Output written to output_p3ht/singles_energies.txt.\n", + "Starting dimer energy calculation...\n", + "Finished in 22.04 s. Output written to output_p3ht/dimer_energies.txt.\n" + ] + } + ], "source": [ "system.compute_energies()" ] @@ -141,10 +255,119 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 6, "id": "exempt-ranking", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Pair #86:\n" + ] + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Single #0:\n" + ] + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "i = 86 # try any number from 0 to 191\n", "print(f\"Pair #{i}:\")\n", @@ -165,10 +388,18 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 7, "id": "compliant-litigation", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Energies set.\n" + ] + } + ], "source": [ "system.set_energies()" ] @@ -183,10 +414,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 8, "id": "subsequent-violation", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Chromophore 0:\n", + "HOMO-1: -9.06 HOMO: -8.61 LUMO: 0.58 LUMO+1: 0.62\n", + "18 neighbors\n", + "DeltaE of first neighbor: 0.003\n", + "Transfer integral of first neighbor: 0.654\n" + ] + } + ], "source": [ "i = 0\n", "chromo = system.chromophores[i]\n", @@ -210,10 +453,84 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 9, "id": "random-result", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "All KMC jobs completed!\n", + "Combining outputs...\n", + "---------- KMC_ANALYZE ----------\n", + "All figures saved in output_p3ht/kmc/figures\n", + "---------------------------------\n", + "Considering the transport of hole...\n", + "Obtaining mean squared displacements...\n", + "\tNotice: The data from 17 carriers were\n", + "\tdiscarded due to the carrier lifetime being more than double\n", + "\t(or less than half of) the specified carrier lifetime.\n", + "Plotting distribution of hole displacements\n", + "\tFigure saved as hole_displacement_dist.png\n", + "Calculating mobility...\n", + "\tStandard Error 2.1429489585092286e-08\n", + "\tFitting r_val = 0.9971684613976207\n", + "\tFigure saved as lin_MSD_hole.png\n", + "\tFigure saved as semi_log_MSD_hole.png\n", + "\tFigure saved as log_MSD_hole.png\n", + "\t----------------------------------------\n", + "\tHole mobility = 2.59E-02 +/- 2.14E-03 cm^2 V^-1 s^-1\n", + "\t----------------------------------------\n", + "Calculating hole trajectory anisotropy...\n", + "\t----------------------------------------\n", + "\tHole charge transport anisotropy: 0.407\n", + "\t----------------------------------------\n", + "Plotting hole hop frequency distribution...\n", + "\tDYNAMIC CUT\n", + "\tNotice: No minima found in distribution. Cutoff set to None.\n", + "\tCluster cut-off based on hop frequency set to None\n", + "\tFigure saved as total_hop_freq_hole.png\n", + "Plotting hole net hop frequency distribution...\n", + "\tFigure saved as net_hop_freq_hole.png\n", + "Plotting (total - net hops) discrepancy distribution...\n", + "\tThere are 9 paths with one-way transport.\n", + "\tThere are 18 paths with total - net < 10.\n", + "\tFigure saved as hop_discrepancy_hole.png\n", + "Determining molecule IDs...\n", + "Donor HOMO Level = -8.362 +/- 0.035\n", + "Donor Delta E_ij mean = 0.000 +/- 0.014\n", + "\tFigure saved as donor_delta_E_ij.png\n", + "\tNotice: No minima found in distribution. Cutoff set to None.\n", + "Neighbor histogram figure saved as neighbor_hist_donor.png\n", + "\tNotice: No minima found in distribution. Cutoff set to None.\n", + "Orientation histogram figure saved as orientation_hist_donor.png\n", + "\tNotice: No minima found in distribution. Cutoff set to None.\n", + "\tFigure saved as donor_transfer_integral_mols.png\n", + "Examining the donor material...\n", + "Calculating clusters...\n", + "\tNo cutoff provided: cluster cutoff set to 19.122\n", + "\t----------------------------------------\n", + "\tDonor: Detected 1 total\n", + "\tand 1 large clusters (size > 6).\n", + "\tLargest cluster size: 32 chromophores.\n", + "\tRatio in \"large\" clusters: 1.00\n", + "\t----------------------------------------\n", + "Examining the acceptor material...\n", + "\tNo material found. Continuing...\n", + "Mean intra-cluster donor rate: 8.094e+14+/-2.177e+13\n", + "\tFigure saved as donor_hopping_rate_clusters.png\n", + "\tFigure saved as donor_transfer_integral_clusters.png\n", + "Mean intra-molecular donor rate: 1.212e+15+/-3.907e+13\n", + "Mean inter-molecular donor rate: 3.384e+12+/-1.961e+11\n", + "\tFigure saved as donor_hopping_rate_clusters.png\n", + "Plotting cluster size distribution...\n", + "\tFigure saved as donor_cluster_dist.png\n", + "Writing CSV Output File...\n", + "\tCSV file written to output_p3ht/kmc/results.csv\n" + ] + } + ], "source": [ "lifetimes = [1e-14, 1e-13, 1e-12, 1e-11]\n", "temp = 300\n", @@ -230,10 +547,49 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 10, "id": "inner-appendix", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Found 10 jobs to run\n", + " starting job 0\n", + " \thole hopped 0 times over 0.00e+00 seconds into image [0 0 0] for a displacement of\n", + " \t0.00 (took walltime 0.01 seconds)\n", + " starting job 1\n", + " \thole hopped 34 times over 9.70e-14 seconds into image [0 0 0] for a displacement of\n", + " \t7.83 (took walltime 0.10 seconds)\n", + " starting job 2\n", + " \thole hopped 9 times over 9.40e-14 seconds into image [0 0 0] for a displacement of\n", + " \t3.99 (took walltime 0.02 seconds)\n", + " starting job 3\n", + " \thole hopped 2 times over 3.11e-13 seconds into image [0 0 0] for a displacement of\n", + " \t3.92 (took walltime 0.00 seconds)\n", + " starting job 4\n", + " \thole hopped 0 times over 0.00e+00 seconds into image [0 0 0] for a displacement of\n", + " \t0.00 (took walltime 0.00 seconds)\n", + " starting job 5\n", + " \thole hopped 5 times over 5.16e-14 seconds into image [0 0 0] for a displacement of\n", + " \t10.18 (took walltime 0.03 seconds)\n", + " starting job 6\n", + " \thole hopped 3 times over 3.90e-12 seconds into image [0 0 0] for a displacement of\n", + " \t13.53 (took walltime 0.01 seconds)\n", + " starting job 7\n", + " \thole hopped 671 times over 1.00e-12 seconds into image [0 0 0] for a displacement of\n", + " \t4.03 (took walltime 1.42 seconds)\n", + " starting job 8\n", + " \thole hopped 3 times over 1.60e-12 seconds into image [0 0 0] for a displacement of\n", + " \t3.92 (took walltime 0.00 seconds)\n", + " starting job 9\n", + " \thole hopped 0 times over 0.00e+00 seconds into image [0 0 0] for a displacement of\n", + " \t0.00 (took walltime 0.00 seconds)\n", + "\n" + ] + } + ], "source": [ "with open(\"output_p3ht/kmc/kmc_00.log\", \"r\") as f:\n", " lines = f.readlines()\n", @@ -251,7 +607,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, From 5e264ff5a2e0dde502ccedc1b28c050474d5645b Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 26 Jan 2022 17:31:16 -0700 Subject: [PATCH 02/10] Add grits to environment --- examples/environment-ex.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/examples/environment-ex.yml b/examples/environment-ex.yml index 25fda5e..20be1b1 100644 --- a/examples/environment-ex.yml +++ b/examples/environment-ex.yml @@ -22,3 +22,4 @@ dependencies: - py3dmol=0.8.0 - pip: - pyscf==1.7 + - git+https://github.com/cmelab/grits From eaf2d381fd4360106ee2d94aa4a7874b055fb564 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 26 Jan 2022 17:32:41 -0700 Subject: [PATCH 03/10] Sorted dependencies --- examples/environment-ex.yml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/examples/environment-ex.yml b/examples/environment-ex.yml index 20be1b1..fd5500c 100644 --- a/examples/environment-ex.yml +++ b/examples/environment-ex.yml @@ -9,17 +9,17 @@ dependencies: - gsd=2.4.2 - h5py=2.10 - hdf5=1.10 +- ipython=7.10.0 +- jupyterlab=3.0.9 - matplotlib=3.4.2 +- mbuild=0.11.0 +- nodejs>=10 - numpy=1.21 - openbabel=3.1.1 - pip=21.0.1 +- py3dmol=0.8.0 - python=3.7 - scipy=1.7 -- ipython=7.10.0 -- jupyterlab=3.0.9 -- mbuild=0.11.0 -- nodejs>=10 -- py3dmol=0.8.0 - pip: - pyscf==1.7 - git+https://github.com/cmelab/grits From 8792d6c1016edb34969a4af4081e129b172dbd5f Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Wed, 26 Jan 2022 17:33:11 -0700 Subject: [PATCH 04/10] Added rdkit and WIP ITIC notebook --- examples/environment-ex.yml | 1 + examples/workflow-itic.ipynb | 86 ++++++++++++++++++++++++++++++++++-- 2 files changed, 83 insertions(+), 4 deletions(-) diff --git a/examples/environment-ex.yml b/examples/environment-ex.yml index fd5500c..fe204f2 100644 --- a/examples/environment-ex.yml +++ b/examples/environment-ex.yml @@ -19,6 +19,7 @@ dependencies: - pip=21.0.1 - py3dmol=0.8.0 - python=3.7 +- rdkit - scipy=1.7 - pip: - pyscf==1.7 diff --git a/examples/workflow-itic.ipynb b/examples/workflow-itic.ipynb index 0776bfd..60d2ebb 100644 --- a/examples/workflow-itic.ipynb +++ b/examples/workflow-itic.ipynb @@ -3,7 +3,9 @@ { "cell_type": "markdown", "id": "strategic-arrest", - "metadata": {}, + "metadata": { + "tags": [] + }, "source": [ "# MorphCT Example Workflow\n", "\n", @@ -23,17 +25,93 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "id": "compliant-terminal", "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/jenny/miniconda3/envs/morphct/lib/python3.7/site-packages/h5py/__init__.py:46: DeprecationWarning: `np.typeDict` is a deprecated alias for `np.sctypeDict`.\n", + " from ._conv import register_converters as _register_converters\n" + ] + } + ], "source": [ "import numpy as np\n", "\n", + "import mbuild as mb\n", + "\n", "from morphct.system import System\n", "from morphct.chromophores import amber_dict" ] }, + { + "cell_type": "code", + "execution_count": 60, + "id": "2e415186-4d78-4a8b-ab8b-86e56139241c", + "metadata": {}, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "itic_smiles = \"c1c4c(cc2c1Cc3c2sc(C=c1c(=C(C#N)C#N)c2ccccc2c1(=O))c3)Cc5c4sc(C=c1c(=C(C#N)C#N)c2ccccc2c1(=O))c5\"\n", + "\n", + "itic = mb.load(itic_smiles, smiles=True)\n", + "itic.visualize().show()\n", + "#backbone = mb.load(backbone, smiles=True, backend='pybel')\n", + "#backbone.visualize().show()\n", + "#ends = mb.load(end, smiles=True, backend='pybel')\n", + "#ends.visualize().show()" + ] + }, { "cell_type": "markdown", "id": "collectible-complexity", @@ -274,7 +352,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, From 7b144ecbcec18fcd30178c9d3e2e3207b1af2905 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Thu, 27 Jan 2022 13:26:41 -0700 Subject: [PATCH 05/10] Update mbuild --- examples/environment-ex.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/environment-ex.yml b/examples/environment-ex.yml index fe204f2..fef19bc 100644 --- a/examples/environment-ex.yml +++ b/examples/environment-ex.yml @@ -12,7 +12,7 @@ dependencies: - ipython=7.10.0 - jupyterlab=3.0.9 - matplotlib=3.4.2 -- mbuild=0.11.0 +- mbuild=0.13.1 - nodejs>=10 - numpy=1.21 - openbabel=3.1.1 From bbd3b0dd8966449d950580f93ddce9bf051dd276 Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Thu, 27 Jan 2022 13:27:10 -0700 Subject: [PATCH 06/10] Update ITIC workflow --- examples/workflow-itic.ipynb | 307 +++++++++++++++++++++++------------ 1 file changed, 205 insertions(+), 102 deletions(-) diff --git a/examples/workflow-itic.ipynb b/examples/workflow-itic.ipynb index 60d2ebb..13b83b3 100644 --- a/examples/workflow-itic.ipynb +++ b/examples/workflow-itic.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "markdown", - "id": "strategic-arrest", + "id": "35bdb7f1", "metadata": { "tags": [] }, @@ -17,7 +17,7 @@ }, { "cell_type": "markdown", - "id": "charged-cable", + "id": "94eee5ec", "metadata": {}, "source": [ "First let's import necessary modules:" @@ -26,14 +26,14 @@ { "cell_type": "code", "execution_count": 1, - "id": "compliant-terminal", + "id": "7203cf41", "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "/Users/jenny/miniconda3/envs/morphct/lib/python3.7/site-packages/h5py/__init__.py:46: DeprecationWarning: `np.typeDict` is a deprecated alias for `np.sctypeDict`.\n", + "/Users/jenny/miniconda3/envs/morphct-ex/lib/python3.7/site-packages/h5py/__init__.py:46: DeprecationWarning: `np.typeDict` is a deprecated alias for `np.sctypeDict`.\n", " from ._conv import register_converters as _register_converters\n" ] } @@ -42,6 +42,7 @@ "import numpy as np\n", "\n", "import mbuild as mb\n", + "from grits import CG_System\n", "\n", "from morphct.system import System\n", "from morphct.chromophores import amber_dict" @@ -49,16 +50,16 @@ }, { "cell_type": "code", - "execution_count": 60, - "id": "2e415186-4d78-4a8b-ab8b-86e56139241c", + "execution_count": 55, + "id": "7f817b3e", "metadata": {}, "outputs": [ { "data": { - "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", " jupyter labextension install jupyterlab_3dmol

\n", "
\n", "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" ] @@ -102,19 +148,18 @@ } ], "source": [ - "itic_smiles = \"c1c4c(cc2c1Cc3c2sc(C=c1c(=C(C#N)C#N)c2ccccc2c1(=O))c3)Cc5c4sc(C=c1c(=C(C#N)C#N)c2ccccc2c1(=O))c5\"\n", - "\n", - "itic = mb.load(itic_smiles, smiles=True)\n", - "itic.visualize().show()\n", - "#backbone = mb.load(backbone, smiles=True, backend='pybel')\n", - "#backbone.visualize().show()\n", - "#ends = mb.load(end, smiles=True, backend='pybel')\n", - "#ends.visualize().show()" + "#itic_backbone = \"c1c4c(cc2c1Cc3c2sc(C=C1C(=C(C#N)C#N)C2=CC=CC=C2C1(=O))c3)Cc5c4sc(C=C1C(=C(C#N)C#N)C2=CC=CC=C2C1(=O))c5\"\n", + "itic_backbone = \"c1c4c(cc2c1Cc3c2scc3)Cc5c4scc5\"\n", + "itic_end = \"C=C1C(=C(C#N)C#N)C2=CC=CC=C2C1(=O)\"\n", + "backbone = mb.load(itic_backbone, smiles=True)\n", + "backbone.visualize().show()\n", + "end = mb.load(itic_end, smiles=True)\n", + "end.visualize().show()" ] }, { "cell_type": "markdown", - "id": "collectible-complexity", + "id": "e9f5ee9c", "metadata": {}, "source": [ "In the cell below, we'll create a system object for morphct. This the main class that will hold all the information for our simulation. We'll need to give it a gsd file, path to an output directory, the frame of the gsd file to use, the scaling factor to convert the lengths in the gsd to Angstroms, and a dictionary to map particle types to elements. Here's our starting structure, an atomistic (not coarse-grain or united atom) gsd file with 10 ITIC molecules:" @@ -122,12 +167,59 @@ }, { "cell_type": "code", - "execution_count": null, - "id": "alive-spending", + "execution_count": 12, + "id": "648d2712", "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ - "gsdfile = \"itic-trajectory.gsd\"\n", + "gsdfile = \"itic_trajectory.gsd\"\n", "\n", "system = System(gsdfile, \"output_itic\", frame=-1, scale=3.5636, conversion_dict=amber_dict)\n", "system.visualize_system()" @@ -135,68 +227,34 @@ }, { "cell_type": "markdown", - "id": "brave-recognition", + "id": "81769d6e", "metadata": {}, "source": [ - "Next we need to pick the chromophores. This is the most time-consuming part. We provide a function, `morphct.chromophores.get_chromo_ids_smiles`, that can be used to pick chromophores using SMILES strings (see p3ht example), but for this molecule it's difficult to use SMILES, so instead we specify the indices manually." + "Next we need to pick the chromophores. We'll use GRiTS, as in the P3HT workflow." ] }, { "cell_type": "code", - "execution_count": null, - "id": "occasional-chocolate", + "execution_count": 54, + "id": "1ed50693", "metadata": {}, - "outputs": [], - "source": [ - "# the indices of the acceptor in one molecule\n", - "a_inds = [np.arange(19), np.hstack((np.array([166]), np.arange(168,186)))]\n", - "\n", - "#the indices of the donor in one molecule\n", - "d_inds = np.hstack(\n", - " (np.array([20]), np.arange(22,33),np.arange(91,103),np.arange(161,165))\n", - ")\n", - "\n", - "mol_length = 186\n", - "n_mols = 10\n", - "\n", - "ac_inds = [\n", - " item for sublist in \n", - " [(a_inds[0] + i * mol_length, a_inds[1] + i * mol_length) for i in range(n_mols)]\n", - " for item in sublist\n", - "]\n", - "\n", - "do_inds = [d_inds + i * mol_length for i in range(n_mols)]" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "german-internet", - "metadata": {}, - "outputs": [], - "source": [ - "# acceptor and donor combined\n", - "all_inds = np.hstack(\n", - " (np.arange(33), np.arange(91,103), np.arange(161,186))\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "effective-internet", - "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/jenny/miniconda3/envs/morphct-ex/lib/python3.7/site-packages/grits/coarsegrain.py:139: UserWarning: C1C(=C(C#N)C#N)C2=CC=CC=C2C1(=O) not found in compound!\n", + " warn(f\"{smart_str} not found in compound!\")\n" + ] + } + ], "source": [ - "# saving the indices for use in morphct-flow\n", - "np.savetxt(\"itic_a_ids.csv\", a_inds, fmt=\"%i\")\n", - "np.savetxt(\"itic_d_ids.csv\", d_inds, fmt=\"%i\")\n", - "np.savetxt(\"itic_all_ids.csv\", all_inds, fmt=\"%i\")" + "cg_system = CG_System(gsdfile, beads={\"_B\": itic_backbone}, conversion_dict=amber_dict)" ] }, { "cell_type": "markdown", - "id": "parallel-canvas", + "id": "47c791a6", "metadata": {}, "source": [ "Next let's add these chromophores to the system and visualize them. The acceptors will be colored dark red and the donors will be colored purple.\n", @@ -206,17 +264,62 @@ }, { "cell_type": "code", - "execution_count": null, - "id": "published-blend", + "execution_count": 59, + "id": "016333ba", "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "system.add_chromophores(\n", - " ac_inds, \"acceptor\", chromophore_kwargs={\"charge\": -1, \"reorganization_energy\": 0.15}\n", - ")\n", - "\n", - "system.add_chromophores(\n", - " do_inds, \"donor\", chromophore_kwargs={\"reorganization_energy\" : 0.15}\n", + " cg_system.mapping['_B...c1c4c(cc2c1Cc3c2scc3)Cc5c4scc5'], \n", + " \"acceptor\", \n", + " chromophore_kwargs={\"reorganization_energy\": 0.15}\n", ")\n", "\n", "system.visualize_chromophores()" @@ -224,7 +327,7 @@ }, { "cell_type": "markdown", - "id": "social-reservoir", + "id": "171860dc", "metadata": {}, "source": [ "Next let's compute the energies required to run the KMC simulation. First, the neighbors will be calculated (using voronoi analysis) and then the single and dimer energies will be calculated and saved to a file. (So that the simulation can be restarted from this point more easily.)" @@ -233,7 +336,7 @@ { "cell_type": "code", "execution_count": null, - "id": "pointed-assist", + "id": "88148f7a", "metadata": {}, "outputs": [], "source": [ @@ -242,7 +345,7 @@ }, { "cell_type": "markdown", - "id": "infectious-affect", + "id": "f7ece1a0", "metadata": {}, "source": [ "We can check that the pair and singles inputs look reasonable. There won't be any bonds and hydrogen atoms should've been added." @@ -251,7 +354,7 @@ { "cell_type": "code", "execution_count": null, - "id": "equipped-adoption", + "id": "df0a8084", "metadata": {}, "outputs": [], "source": [ @@ -266,7 +369,7 @@ }, { "cell_type": "markdown", - "id": "elder-distributor", + "id": "6991d966", "metadata": {}, "source": [ "Once the energy files are finished, we can use them to set the energy values of the chromophores . (This can also be run to restart the calculation from this point.)" @@ -275,7 +378,7 @@ { "cell_type": "code", "execution_count": null, - "id": "english-windsor", + "id": "143bc736", "metadata": {}, "outputs": [], "source": [ @@ -284,7 +387,7 @@ }, { "cell_type": "markdown", - "id": "exciting-check", + "id": "530a55c3", "metadata": {}, "source": [ "This function sets the `homo_1`, `homo`, `lumo`, `lumo_1`, `neighbors_delta_e`, and `neighbors_ti` attribute of each chromphore:" @@ -293,7 +396,7 @@ { "cell_type": "code", "execution_count": null, - "id": "active-porcelain", + "id": "2fd66740", "metadata": {}, "outputs": [], "source": [ @@ -311,7 +414,7 @@ }, { "cell_type": "markdown", - "id": "composite-society", + "id": "e1f0ec91", "metadata": {}, "source": [ "With all the energy values set, we're ready to run KMC! We need to set the temperature that the KMC simulation will be run at and the lifetimes and numbers of our carriers:" @@ -320,7 +423,7 @@ { "cell_type": "code", "execution_count": null, - "id": "anticipated-marking", + "id": "d8a20bcc", "metadata": {}, "outputs": [], "source": [ @@ -331,7 +434,7 @@ }, { "cell_type": "markdown", - "id": "controversial-teddy", + "id": "286dd5d7", "metadata": {}, "source": [ "The output files for each process are saved in `output_itic/kmc/kmc_PROC#.log` (where `PROC#` is whatever process number the job was run on) and analysis plots will be saved in `output_itic/kmc/figures/`." @@ -340,7 +443,7 @@ { "cell_type": "code", "execution_count": null, - "id": "satellite-watch", + "id": "be9b0ca9", "metadata": {}, "outputs": [], "source": [ @@ -352,7 +455,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3 (ipykernel)", + "display_name": "Python 3", "language": "python", "name": "python3" }, From 3f6e4f87ea5a8f1d648f2b677a619d9dabdf1b5d Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Mon, 31 Jan 2022 16:43:54 -0700 Subject: [PATCH 07/10] Show current hangups of ITIC process with GRiTS --- examples/workflow-itic.ipynb | 278 +++++++++++++++-------------------- 1 file changed, 122 insertions(+), 156 deletions(-) diff --git a/examples/workflow-itic.ipynb b/examples/workflow-itic.ipynb index 13b83b3..aaeb368 100644 --- a/examples/workflow-itic.ipynb +++ b/examples/workflow-itic.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "markdown", - "id": "35bdb7f1", + "id": "071dad24", "metadata": { "tags": [] }, @@ -17,7 +17,7 @@ }, { "cell_type": "markdown", - "id": "94eee5ec", + "id": "092f4072", "metadata": {}, "source": [ "First let's import necessary modules:" @@ -25,24 +25,15 @@ }, { "cell_type": "code", - "execution_count": 1, - "id": "7203cf41", + "execution_count": 8, + "id": "259d6eed", "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/Users/jenny/miniconda3/envs/morphct-ex/lib/python3.7/site-packages/h5py/__init__.py:46: DeprecationWarning: `np.typeDict` is a deprecated alias for `np.sctypeDict`.\n", - " from ._conv import register_converters as _register_converters\n" - ] - } - ], + "outputs": [], "source": [ "import numpy as np\n", "\n", "import mbuild as mb\n", - "from grits import CG_System\n", + "from grits import CG_System, CG_Compound\n", "\n", "from morphct.system import System\n", "from morphct.chromophores import amber_dict" @@ -50,16 +41,16 @@ }, { "cell_type": "code", - "execution_count": 55, - "id": "7f817b3e", + "execution_count": 7, + "id": "a621e8ea", "metadata": {}, "outputs": [ { "data": { - "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", "text/html": [ - "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + "

\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", " jupyter labextension install jupyterlab_3dmol

\n", "
\n", "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", - "text/html": [ - "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", - " jupyter labextension install jupyterlab_3dmol

\n", - "
\n", - "" ] @@ -148,18 +93,49 @@ } ], "source": [ - "#itic_backbone = \"c1c4c(cc2c1Cc3c2sc(C=C1C(=C(C#N)C#N)C2=CC=CC=C2C1(=O))c3)Cc5c4sc(C=C1C(=C(C#N)C#N)C2=CC=CC=C2C1(=O))c5\"\n", - "itic_backbone = \"c1c4c(cc2c1Cc3c2scc3)Cc5c4scc5\"\n", - "itic_end = \"C=C1C(=C(C#N)C#N)C2=CC=CC=C2C1(=O)\"\n", + "# This part of the backbone will work\n", + "#itic_backbone = \"c1c4c(cc2c1Cc3c2sc7c3scc7)Cc5c4sc6c5scc6\"\n", + "#backbone = mb.load(itic_backbone, smiles=True)\n", + "#backbone.visualize().show()\n", + "\n", + "itic_backbone = \"c1c4c(cc2c1Cc3c2sc7c3sc(C=C1C(=C(C#N)C#N)c2ccccc2C1(=O))c7)Cc5c4sc6c5sc(C=C1C(=C(C#N)C#N)c2ccccc2C1(=O))c6\"\n", "backbone = mb.load(itic_backbone, smiles=True)\n", "backbone.visualize().show()\n", - "end = mb.load(itic_end, smiles=True)\n", - "end.visualize().show()" + "\n", + "# This part is the misbehaving bit\n", + "#itic_end = \"C=C1C(=C(C#N)C#N)c2ccccc2C1(=O)\"\n", + "#end = mb.load(itic_end, smiles=True)\n", + "#end.visualize().show()" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "9f034738", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/jenny/miniconda3/envs/morphct-ex/lib/python3.7/site-packages/grits/coarsegrain.py:169: UserWarning: Some atoms have been left out of coarse-graining!\n", + " warn(\"Some atoms have been left out of coarse-graining!\")\n" + ] + } + ], + "source": [ + "# This cell is proof that GRiTS can work on a single itic\n", + "itic_single = mb.load(\"ITIC-gaff_typed.mol2\")\n", + "\n", + "for p in itic_single:\n", + " p.name = p[0]\n", + " \n", + "cg_itic = CG_Compound(itic_single, beads={\"_B\": itic_backbone})" ] }, { "cell_type": "markdown", - "id": "e9f5ee9c", + "id": "9d1ea7bb", "metadata": {}, "source": [ "In the cell below, we'll create a system object for morphct. This the main class that will hold all the information for our simulation. We'll need to give it a gsd file, path to an output directory, the frame of the gsd file to use, the scaling factor to convert the lengths in the gsd to Angstroms, and a dictionary to map particle types to elements. Here's our starting structure, an atomistic (not coarse-grain or united atom) gsd file with 10 ITIC molecules:" @@ -167,16 +143,16 @@ }, { "cell_type": "code", - "execution_count": 12, - "id": "648d2712", + "execution_count": 3, + "id": "bfcf095b", "metadata": {}, "outputs": [ { "data": { - "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", "text/html": [ - "
\n", - "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + "

\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", " jupyter labextension install jupyterlab_3dmol

\n", "
\n", "" ] @@ -227,7 +203,7 @@ }, { "cell_type": "markdown", - "id": "81769d6e", + "id": "74032677", "metadata": {}, "source": [ "Next we need to pick the chromophores. We'll use GRiTS, as in the P3HT workflow." @@ -235,26 +211,51 @@ }, { "cell_type": "code", - "execution_count": 54, - "id": "1ed50693", + "execution_count": 4, + "id": "85bda924", "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "/Users/jenny/miniconda3/envs/morphct-ex/lib/python3.7/site-packages/grits/coarsegrain.py:139: UserWarning: C1C(=C(C#N)C#N)C2=CC=CC=C2C1(=O) not found in compound!\n", - " warn(f\"{smart_str} not found in compound!\")\n" + "/Users/jenny/miniconda3/envs/morphct-ex/lib/python3.7/site-packages/grits/coarsegrain.py:139: UserWarning: c1c4c(cc2c1Cc3c2sc7c3sc(C=C1C(=C(C#N)C#N)c2ccccc2C1(=O))c7)Cc5c4sc6c5sc(C=C1C(=C(C#N)C#N)c2ccccc2C1(=O))c6 not found in compound!\n", + " warn(f\"{smart_str} not found in compound!\")\n", + "/Users/jenny/miniconda3/envs/morphct-ex/lib/python3.7/site-packages/grits/coarsegrain.py:169: UserWarning: Some atoms have been left out of coarse-graining!\n", + " warn(\"Some atoms have been left out of coarse-graining!\")\n" ] } ], "source": [ + "# But this is still not working on the gsdfile :/\n", "cg_system = CG_System(gsdfile, beads={\"_B\": itic_backbone}, conversion_dict=amber_dict)" ] }, + { + "cell_type": "code", + "execution_count": 5, + "id": "00bcca9a", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{}" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# the mapping is still empty :(\n", + "cg_system.mapping" + ] + }, { "cell_type": "markdown", - "id": "47c791a6", + "id": "29d72ff4", "metadata": {}, "source": [ "Next let's add these chromophores to the system and visualize them. The acceptors will be colored dark red and the donors will be colored purple.\n", @@ -264,60 +265,25 @@ }, { "cell_type": "code", - "execution_count": 59, - "id": "016333ba", + "execution_count": 6, + "id": "c9725bd4", "metadata": {}, "outputs": [ { - "data": { - "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", - "text/html": [ - "
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You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", - " jupyter labextension install jupyterlab_3dmol

\n", - "
\n", - "" - ] - }, - "metadata": {}, - "output_type": "display_data" + "ename": "KeyError", + "evalue": "'_B...c1c4c(cc2c1Cc3c2scc3)Cc5c4scc5'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mKeyError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[1;32m 1\u001b[0m system.add_chromophores(\n\u001b[0;32m----> 2\u001b[0;31m \u001b[0mcg_system\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmapping\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'_B...c1c4c(cc2c1Cc3c2scc3)Cc5c4scc5'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 3\u001b[0m \u001b[0;34m\"acceptor\"\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 4\u001b[0m \u001b[0mchromophore_kwargs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m{\u001b[0m\u001b[0;34m\"reorganization_energy\"\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;36m0.15\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 5\u001b[0m )\n", + "\u001b[0;31mKeyError\u001b[0m: '_B...c1c4c(cc2c1Cc3c2scc3)Cc5c4scc5'" + ] } ], "source": [ "system.add_chromophores(\n", - " cg_system.mapping['_B...c1c4c(cc2c1Cc3c2scc3)Cc5c4scc5'], \n", + " cg_system.mapping[f'_B...{itic_backbone}'], \n", " \"acceptor\", \n", " chromophore_kwargs={\"reorganization_energy\": 0.15}\n", ")\n", @@ -327,7 +293,7 @@ }, { "cell_type": "markdown", - "id": "171860dc", + "id": "67304b79", "metadata": {}, "source": [ "Next let's compute the energies required to run the KMC simulation. First, the neighbors will be calculated (using voronoi analysis) and then the single and dimer energies will be calculated and saved to a file. (So that the simulation can be restarted from this point more easily.)" @@ -336,7 +302,7 @@ { "cell_type": "code", "execution_count": null, - "id": "88148f7a", + "id": "735e7a03", "metadata": {}, "outputs": [], "source": [ @@ -345,7 +311,7 @@ }, { "cell_type": "markdown", - "id": "f7ece1a0", + "id": "1aa6c9ef", "metadata": {}, "source": [ "We can check that the pair and singles inputs look reasonable. There won't be any bonds and hydrogen atoms should've been added." @@ -354,7 +320,7 @@ { "cell_type": "code", "execution_count": null, - "id": "df0a8084", + "id": "64cb0f4a", "metadata": {}, "outputs": [], "source": [ @@ -369,7 +335,7 @@ }, { "cell_type": "markdown", - "id": "6991d966", + "id": "f3296b29", "metadata": {}, "source": [ "Once the energy files are finished, we can use them to set the energy values of the chromophores . (This can also be run to restart the calculation from this point.)" @@ -378,7 +344,7 @@ { "cell_type": "code", "execution_count": null, - "id": "143bc736", + "id": "4f08856f", "metadata": {}, "outputs": [], "source": [ @@ -387,7 +353,7 @@ }, { "cell_type": "markdown", - "id": "530a55c3", + "id": "8dfa8caf", "metadata": {}, "source": [ "This function sets the `homo_1`, `homo`, `lumo`, `lumo_1`, `neighbors_delta_e`, and `neighbors_ti` attribute of each chromphore:" @@ -396,7 +362,7 @@ { "cell_type": "code", "execution_count": null, - "id": "2fd66740", + "id": "36b34901", "metadata": {}, "outputs": [], "source": [ @@ -414,7 +380,7 @@ }, { "cell_type": "markdown", - "id": "e1f0ec91", + "id": "c46cd758", "metadata": {}, "source": [ "With all the energy values set, we're ready to run KMC! We need to set the temperature that the KMC simulation will be run at and the lifetimes and numbers of our carriers:" @@ -423,7 +389,7 @@ { "cell_type": "code", "execution_count": null, - "id": "d8a20bcc", + "id": "bc8a3e22", "metadata": {}, "outputs": [], "source": [ @@ -434,7 +400,7 @@ }, { "cell_type": "markdown", - "id": "286dd5d7", + "id": "bff9f795", "metadata": {}, "source": [ "The output files for each process are saved in `output_itic/kmc/kmc_PROC#.log` (where `PROC#` is whatever process number the job was run on) and analysis plots will be saved in `output_itic/kmc/figures/`." @@ -443,7 +409,7 @@ { "cell_type": "code", "execution_count": null, - "id": "be9b0ca9", + "id": "d8a13578", "metadata": {}, "outputs": [], "source": [ From 7e2dc3394020b87294b8b45217efe2f707213b0d Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Mon, 31 Jan 2022 16:44:38 -0700 Subject: [PATCH 08/10] Add (temporarily) ITIC mol2 file from planckton This is where the new ITIC starting structure comes 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180 184 1 + 199 181 185 1 + 200 182 186 1 +@SUBSTRUCTURE + 1 UNL 1 TEMP 0 **** **** 0 ROOT From b40534965762de5af947c47e43a302c8a778ccfb Mon Sep 17 00:00:00 2001 From: Jenny Fothergill Date: Mon, 31 Jan 2022 16:45:43 -0700 Subject: [PATCH 09/10] Add new itic trajectory with planar ITIC - The old trajectory is still in this folder --- examples/itic_trajectory.gsd | Bin 0 -> 634110 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 examples/itic_trajectory.gsd diff --git a/examples/itic_trajectory.gsd b/examples/itic_trajectory.gsd new file mode 100644 index 0000000000000000000000000000000000000000..83c9dc74c420c82e9a6b31c0b5b3d1a95be3d734 GIT binary patch literal 634110 zcmeFY30RKX*FWB*i9$(}qBJQqBBi>Q5;9aIL!~(lN`nSUrAT^Ap+S-u)d z2lFEx60DR>kAOlay`X^bf9a+F;QIZc=WB!ny8V~lM(hV`+o`>9r}nJg`Hz(HeQ+xQsaP%K~{>XcDivL{dhXH5ypY5eO zwP*EunLqUW{7C;Kes>Fg&jdQ=vuCIFfgMr-fu4Wpd+_SLI>pcbW8TC@|JlBGr}nHq zEBl9Dgx6l?C-LvR|A85PFJ(Km*ZCuU%^!Mx{`+)_ul~n{Soz`4_Hv!tv-+tf{K$Ol 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