From 814e06a418d58f3ef4d360d596902c8b5191146b Mon Sep 17 00:00:00 2001 From: John Russo Date: Wed, 30 Nov 2022 11:39:54 -0800 Subject: [PATCH] Added WESTPA demo --- Model Building Demo.ipynb | 272149 ++++++++++++++++++++++++++++++++++- Model Usage Demo.ipynb | 13 +- 2 files changed, 272145 insertions(+), 17 deletions(-) diff --git a/Model Building Demo.ipynb b/Model Building Demo.ipynb index 98e7d9b..0b21600 100644 --- a/Model Building Demo.ipynb +++ b/Model Building Demo.ipynb @@ -142,6 +142,272029 @@ "full_coord_map[0].shape" ] }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": { + "scrolled": true, + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "{0: array([[-1.04187715e+00, 1.21166205e+00, 2.88369477e-01],\n", + " [-9.14106071e-01, 1.16829348e+00, 3.52681756e-01],\n", + " [-7.90980041e-01, 1.24946868e+00, 3.14562947e-01],\n", + " [-7.79866159e-01, 1.30157995e+00, 2.05014184e-01],\n", + " [-8.83772314e-01, 1.01896405e+00, 3.28727245e-01],\n", + 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" [-7.39235461e-01, 3.12274665e-01, -2.70944536e-01],\n", + " [-8.63214970e-01, 5.34700632e-01, -3.02758783e-01],\n", + " [-9.99940693e-01, 4.39802796e-01, -3.77939850e-01],\n", + " [-8.76984417e-01, 4.52043027e-01, -7.87303150e-02],\n", + " [-1.03468215e+00, 5.19231737e-01, -1.50131792e-01],\n", + " [-1.12933266e+00, 2.96790093e-01, -1.48578987e-01],\n", + " [-8.32049072e-01, 2.90205657e-01, 4.49046157e-02],\n", + " [-8.64531517e-01, 1.33155152e-01, 8.50422382e-02],\n", + " [-1.14511335e+00, 8.54211226e-02, -1.02044694e-01],\n", + " [-1.02181542e+00, 1.47303957e-02, -1.32211884e-02],\n", + " [-7.68431723e-01, 5.51516116e-01, -6.25997901e-01],\n", + " [-7.19862878e-01, 6.85906410e-01, -6.52326405e-01],\n", + " [-7.06145763e-01, 7.79733896e-01, -5.26728034e-01],\n", + " [-7.90197074e-01, 7.70097136e-01, -4.35172766e-01],\n", + " [-8.32571030e-01, 7.43196249e-01, -7.33316064e-01],\n", + " [-8.86962712e-01, 6.23913705e-01, -8.08377206e-01],\n", + " [-8.86633694e-01, 5.17531872e-01, 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[-4.55161572e-01, 1.14753997e+00, -3.97197992e-01],\n", + " [-3.58388662e-01, 1.07783186e+00, -6.22467875e-01],\n", + " [-3.54349077e-01, 9.52248394e-01, -4.85209078e-01],\n", + " [-5.72205007e-01, 9.41815794e-01, -7.07184970e-01],\n", + " [-4.60980028e-01, 8.18851292e-01, -6.56895518e-01],\n", + " [-7.58401752e-01, 1.09610450e+00, -2.58913994e-01],\n", + " [-8.77847195e-01, 1.16911972e+00, -2.20312044e-01],\n", + " [-9.21473980e-01, 1.28620410e+00, -3.19706172e-01],\n", + " [-8.43875825e-01, 1.33387101e+00, -4.02398556e-01],\n", + " [-8.42044473e-01, 1.21029341e+00, -8.03328902e-02],\n", + " [-7.87672818e-01, 1.07973361e+00, -2.29729321e-02],\n", + " [-6.95999086e-01, 1.03517377e+00, -1.34424493e-01],\n", + " [-9.53896999e-01, 1.09248805e+00, -2.23142371e-01],\n", + " [-7.68657744e-01, 1.29370511e+00, -8.00468102e-02],\n", + " [-9.26627815e-01, 1.24920523e+00, -1.97131597e-02],\n", + " [-7.20444500e-01, 1.09511733e+00, 6.41299412e-02],\n", + " [-8.74906659e-01, 1.01180875e+00, -1.20329745e-02],\n", + " [-5.92083514e-01, 1.07425368e+00, -1.30238160e-01],\n", + " [-6.83047652e-01, 9.24869716e-01, -1.37343928e-01],\n", + " [-1.05025125e+00, 1.31816506e+00, -3.20152104e-01],\n", + " [-1.09983957e+00, 1.41244304e+00, -4.22066063e-01],\n", + " [-1.11901343e+00, 1.55137300e+00, -3.71248335e-01],\n", + " [-1.20113182e+00, 1.58049798e+00, -2.78604984e-01],\n", + " [-1.24339604e+00, 1.37821090e+00, -4.73672956e-01],\n", + " [-1.24015129e+00, 1.25363636e+00, -5.41591048e-01],\n", + " [-1.04261613e+00, 1.63513207e+00, -4.20131922e-01],\n", + " [-1.11328650e+00, 1.25833142e+00, -2.71299481e-01],\n", + " [-1.02964735e+00, 1.42006350e+00, -5.03791094e-01],\n", + " [-1.31179655e+00, 1.36540401e+00, -3.87067229e-01],\n", + " [-1.29273057e+00, 1.45202470e+00, -5.40462434e-01],\n", + " [-1.32807279e+00, 1.21745431e+00, -5.28299630e-01]], dtype=float32),\n", + " ...}" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "full_coord_map" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -155,7 +272178,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 8, "metadata": {}, "outputs": [], "source": [ @@ -164,7 +272187,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 9, "metadata": {}, "outputs": [], "source": [ @@ -185,18 +272208,18 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 10, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "((2, 10),\n", - " array([[1871, 648, 1255, 1282, 727, 1404, 1204, 1295, 650, 958],\n", - " [1337, 2323, 4912, 2156, 3747, 2156, 529, 573, 1855, 2956]]))" + " array([[1871, 1051, 510, 377, 923, 963, 984, 563, 1477, 1768],\n", + " [1337, 1692, 890, 845, 1534, 2346, 2426, 2472, 1487, 2030]]))" ] }, - "execution_count": 9, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" } @@ -219,7 +272242,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 11, "metadata": {}, "outputs": [ { @@ -228,7 +272251,7 @@ "(2, 10, 272, 3)" ] }, - "execution_count": 10, + "execution_count": 11, "metadata": {}, "output_type": "execute_result" } @@ -245,6 +272268,110 @@ "Voila! Two 10ns atomistic trajectories, saved at 1ns timesteps." ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Adding a new backmapper" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "10500" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "with open('input/pcoord_map.pkl', 'rb') as infile:\n", + " pcoord_map = pickle.load(infile)\n", + "\n", + "len(pcoord_map)" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [], + "source": [ + "model.add_backmapper(\n", + " pcoord_map.get, \n", + " name='pcoord'\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "(2, 10, 272, 3)" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "model.backmap(discrete_trajectories, 'default').shape" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "((2, 10, 1),\n", + " array([[[4.68604740e-05],\n", + " [1.47103116e-01],\n", + " [1.55722499e-01],\n", + " [1.56692311e-01],\n", + " [1.33846328e-01],\n", + " [1.53021306e-01],\n", + " [1.46068200e-01],\n", + " [1.61879152e-01],\n", + " [1.59577504e-01],\n", + " [1.79918155e-01]],\n", + " \n", + " [[1.52326599e-01],\n", + " [1.87747091e-01],\n", + " [1.69374093e-01],\n", + " [1.61271185e-01],\n", + " [1.54852644e-01],\n", + " [2.34410495e-01],\n", + " [2.00472668e-01],\n", + " [2.19405711e-01],\n", + " [2.02569962e-01],\n", + " [1.94071129e-01]]]))" + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "pcoord_trajectories = model.backmap(discrete_trajectories, 'pcoord')\n", + "pcoord_trajectories.shape, pcoord_trajectories" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -256,7 +272383,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 16, "metadata": {}, "outputs": [], "source": [ @@ -265,14 +272392,14 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 17, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Saved model is 45.0 MB\n" + "Saved model is 45.4 MB\n" ] } ], diff --git a/Model Usage Demo.ipynb b/Model Usage Demo.ipynb index 591aa43..8e18970 100644 --- a/Model Usage Demo.ipynb +++ b/Model Usage Demo.ipynb @@ -7,7 +7,8 @@ "metadata": {}, "outputs": [], "source": [ - "import numpy as np" + "import numpy as np\n", + "import pickle" ] }, { @@ -60,14 +61,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "CPU times: user 1.87 s, sys: 0 ns, total: 1.87 s\n", - "Wall time: 1.87 s\n" + "CPU times: user 2 s, sys: 0 ns, total: 2 s\n", + "Wall time: 2 s\n" ] }, { "data": { "text/plain": [ - "array([[1871, 1760, 726, ..., 8805, 8513, 8513]])" + "array([[1871, 700, 579, ..., 8466, 8311, 8754]])" ] }, "execution_count": 4, @@ -103,8 +104,8 @@ "name": "stdout", "output_type": "stream", "text": [ - "CPU times: user 345 ms, sys: 67.3 ms, total: 412 ms\n", - "Wall time: 412 ms\n" + "CPU times: user 321 ms, sys: 61.5 ms, total: 383 ms\n", + "Wall time: 382 ms\n" ] }, {