In [1]:
import os
import sys
import random
import time
from random import seed, randint
import argparse
import platform
from datetime import datetime
import imp
import numpy as np
import fileinput
from itertools import product
import pandas as pd
from scipy.interpolate import griddata
from scipy.interpolate import interp2d
import seaborn as sns
from os import listdir
import scipy
import matplotlib.pyplot as plt
import seaborn as sns
from scipy.interpolate import griddata
import matplotlib as mpl
sys.path.insert(0,'..')
from notebookFunctions import *
# from .. import notebookFunctions

%matplotlib inline
plt.rcParams['figure.figsize'] = (10,6.180)    #golden ratio
# %matplotlib notebook
%load_ext autoreload
%autoreload 2

In [80]:
data1 = pd.read_feather("/Users/weilu/Research/server/aug_2018/02_week/freeEnergy/all_data_folder/labelrerun_4_16_Aug_201552.feather")
data2 = pd.read_feather("/Users/weilu/Research/server/aug_2018/02_week/freeEnergy/all_data_folder/labelrerun_5_16_Aug_201552.feather")
data3 = pd.read_feather("/Users/weilu/Research/server/aug_2018/02_week/freeEnergy/all_data_folder/labelrerun_6_16_Aug_201635.feather")
data4 = pd.read_feather("/Users/weilu/Research/server/aug_2018/02_week/freeEnergy/all_data_folder/labelrerun_7_16_Aug_201635.feather")

In [81]:
data = pd.concat([data1,data2,data3,data4])

In [82]:
dic = {"T0":300, "T1":335, "T2":373, "T3":417, "T4":465, "T5":519, "T6":579, "T7":645, "T8":720, "T9":803, "T10":896, "T11":1000}

data["TempT"] = data["Temp"].apply(lambda x: dic[x])
data["BiasTo"] = data["BiasTo"].apply(pd.to_numeric)

In [83]:
save_data = data.query("TempT <= 417")
chosen = save_data.query("not ((BiasTo == 100.0 or BiasTo == 106.0) and Step <= 6e7)")

In [84]:
chosen.columns = chosen.columns.str.strip()

In [85]:
chosen.reset_index().to_feather("/Users/weilu/Research/server/aug_2018/02_week/freeEnergy/all_data_folder/include_h14_aug18.feather")

In [86]:
chosen.shape


Out[86]:
(1400000, 48)

In [91]:
chosen


Out[91]:
Step Run Temp Qw Energy DisReal Dis_h56 Dis_h12 Dis_h34 z_average ... Lipid9 Lipid10 Lipid11 Lipid12 Lipid13 Lipid14 Lipid15 TotalE BiasTo TempT
2 40004000 2 T2 0.140180 -711.707879 144.708940 69.781271 14.944107 60.970334 -12.214930 ... 0.000103 9.934604e-11 1.571177e-10 8.128362e-12 1.321546e-04 1.876596e-07 9.906222e-05 -713.500279 154.0 373
3 40004000 3 T1 0.149747 -783.670958 149.101952 66.652354 15.125225 78.342728 -12.502948 ... 0.000053 3.502296e-13 2.644780e-08 1.571675e-09 5.087124e-09 3.023050e-10 2.282875e-05 -784.901256 154.0 335
6 40004000 6 T0 0.132641 -828.826346 142.869187 66.214056 13.473236 75.530439 -10.780254 ... 0.000007 5.548324e-09 1.154264e-06 2.283946e-08 1.740215e-05 5.449429e-09 1.133691e-06 -830.365418 154.0 300
11 40004000 11 T3 0.132584 -596.192621 150.066565 66.759818 16.756575 79.888166 -12.705062 ... 0.000043 4.392087e-13 2.039428e-08 9.080129e-10 3.326615e-07 4.440192e-10 2.061765e-05 -598.002860 154.0 417
14 40008000 2 T2 0.123968 -691.195590 154.711894 69.646010 22.418261 68.066145 -10.445594 ... 0.000203 1.090174e-11 3.705993e-10 3.669914e-11 7.051735e-04 4.124631e-07 2.053185e-04 -692.285939 154.0 373
15 40008000 3 T1 0.153474 -799.315081 160.000681 68.617129 8.746308 74.947723 -11.461473 ... 0.000018 3.185255e-12 2.894876e-07 7.190074e-09 2.781553e-09 6.908610e-11 6.278797e-06 -800.592753 154.0 335
18 40008000 6 T0 0.125509 -798.081370 150.106381 66.651626 8.425028 79.590014 -9.615588 ... 0.000008 2.336961e-08 1.939040e-05 8.772754e-08 3.086063e-05 8.016231e-09 6.651287e-06 -798.726183 154.0 300
23 40008000 11 T3 0.137473 -609.383603 146.046148 68.689535 13.937725 82.348475 -11.717372 ... 0.000003 7.165527e-13 1.572877e-07 3.187303e-10 4.630028e-09 9.382360e-12 2.059486e-06 -610.616070 154.0 417
26 40012000 2 T2 0.124142 -649.455431 145.154715 64.195638 22.793577 69.985766 -10.831080 ... 0.000069 3.723976e-13 2.895950e-09 9.528426e-11 2.840217e-05 8.800080e-09 1.075262e-03 -651.495130 154.0 373
27 40012000 3 T1 0.143983 -775.392560 154.217178 70.418173 15.104489 70.761005 -11.581905 ... 0.000014 1.144590e-09 1.531694e-06 1.412354e-08 1.194543e-08 1.101472e-10 1.012369e-05 -776.969559 154.0 335
30 40012000 6 T0 0.144065 -822.837269 150.197113 66.520085 14.834091 78.159540 -9.893360 ... 0.000026 2.078453e-09 5.663768e-06 1.051077e-07 3.472593e-07 6.444406e-09 1.756096e-05 -824.182853 154.0 300
35 40012000 11 T3 0.131046 -624.742562 146.725447 71.359273 20.373487 81.478906 -11.808728 ... 0.000001 4.632549e-12 5.800477e-07 8.177280e-10 2.024582e-09 2.854175e-12 3.573750e-07 -626.210078 154.0 417
38 40016000 2 T2 0.120336 -643.486942 146.756962 58.785431 21.290891 70.895726 -12.010792 ... 0.000011 4.595236e-15 1.680580e-09 9.254371e-12 3.126177e-07 3.107946e-11 7.913219e-04 -644.843810 154.0 373
39 40016000 3 T1 0.139100 -760.555946 145.857154 71.228401 13.105879 69.238890 -11.951340 ... 0.000042 5.114133e-10 2.622149e-08 8.534364e-09 1.313966e-09 4.276594e-10 2.718064e-06 -761.304376 154.0 335
42 40016000 6 T0 0.154019 -815.873953 153.090106 65.433091 11.188248 74.949904 -10.281771 ... 0.000191 1.228105e-08 5.311800e-07 3.695433e-07 3.395762e-07 2.362440e-07 2.540142e-05 -817.441351 154.0 300
47 40016000 11 T3 0.129233 -601.641108 147.603330 68.292696 13.672848 76.337505 -11.779336 ... 0.000004 6.723490e-12 3.202842e-07 6.127587e-09 4.890617e-10 9.356589e-12 4.457161e-07 -602.979173 154.0 417
50 40020000 2 T2 0.123564 -663.914786 143.072389 61.222185 17.398631 69.667336 -12.087272 ... 0.000084 3.774240e-16 5.360487e-10 2.187101e-11 1.811749e-07 5.905835e-11 5.380626e-03 -665.353657 154.0 373
51 40020000 3 T1 0.146165 -765.236026 153.796980 68.495053 18.569298 75.305595 -11.135469 ... 0.001292 1.329075e-11 1.089386e-07 5.129373e-07 4.443137e-09 2.092051e-08 1.714764e-04 -766.481274 154.0 335
54 40020000 6 T0 0.147769 -806.581941 152.522383 59.460247 14.198154 76.322283 -9.662156 ... 0.001180 4.094313e-08 6.675258e-06 1.038580e-05 1.704127e-06 2.651393e-06 6.551107e-03 -808.114734 154.0 300
59 40020000 11 T3 0.153329 -591.761180 152.352879 65.178468 17.160790 81.843366 -10.400482 ... 0.000789 1.150248e-11 1.835273e-06 1.715798e-06 2.142412e-09 2.002942e-09 3.195788e-04 -593.279271 154.0 417
62 40024000 2 T2 0.130574 -713.565459 142.245828 64.185706 16.642493 70.878798 -11.064084 ... 0.000768 3.838960e-16 1.986023e-10 7.364446e-11 5.075994e-07 1.493529e-09 4.287783e-03 -714.600539 154.0 373
63 40024000 3 T1 0.142469 -756.956755 158.239085 69.371018 19.743080 76.695782 -9.986665 ... 0.001112 2.681130e-11 6.090258e-07 3.521268e-07 7.850013e-08 4.538724e-08 1.030983e-03 -758.399295 154.0 335
66 40024000 6 T0 0.140795 -817.860369 156.575708 62.264671 18.991464 82.946190 -8.447716 ... 0.000866 1.592245e-08 4.912588e-06 2.184842e-06 5.890526e-06 2.619811e-06 8.572222e-03 -819.271309 154.0 300
71 40024000 11 T3 0.137565 -518.415233 157.116388 67.954064 22.703811 86.951791 -9.124735 ... 0.001751 4.307026e-11 2.223910e-06 1.941939e-06 3.736614e-08 3.262845e-08 1.684753e-03 -520.007437 154.0 417
74 40028000 2 T2 0.110227 -685.374322 143.216009 69.972106 14.905007 68.992690 -11.617549 ... 0.000332 3.043538e-17 4.805823e-11 7.728565e-12 6.044056e-08 2.124896e-10 3.355265e-04 -686.208169 154.0 373
75 40028000 3 T1 0.139979 -760.033754 151.840647 68.414207 14.970739 76.269349 -10.186055 ... 0.000345 5.652247e-12 6.173761e-08 1.103665e-08 1.646820e-07 2.943971e-08 3.215601e-04 -761.463803 154.0 335
78 40028000 6 T0 0.125455 -792.772392 156.679846 62.150564 20.154311 83.681703 -9.509520 ... 0.000206 2.846051e-10 2.494783e-07 2.593660e-08 2.163067e-06 2.248797e-07 1.971244e-04 -793.969882 154.0 300
83 40028000 11 T3 0.111375 -511.400628 161.619003 70.070703 23.371023 86.516866 -9.865027 ... 0.000182 4.993011e-12 8.484696e-08 7.880514e-09 1.094280e-07 1.016358e-08 1.727112e-04 -512.023662 154.0 417
86 40032000 2 T2 0.119834 -670.942806 149.614205 70.192154 19.297020 67.833846 -13.381435 ... 0.000012 4.117029e-18 1.255655e-10 7.478061e-13 6.842911e-11 4.075300e-13 1.242928e-05 -672.259340 154.0 373
87 40032000 3 T1 0.142437 -770.291504 147.499123 63.720867 13.475817 75.335757 -11.349672 ... 0.000029 9.589639e-12 2.060107e-07 3.149254e-09 8.848190e-08 1.352609e-09 2.905761e-05 -771.608706 154.0 335
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
1079907 79972000 3 T3 0.119829 -566.613447 92.634793 23.985971 29.417764 74.187856 -7.132010 ... 0.002080 1.432411e-10 8.114348e-07 8.113728e-07 9.889655e-05 1.519229e-04 -1.713839e+00 -567.466889 102.0 417
1079911 79972000 7 T0 0.339597 -848.117620 95.516759 24.945252 82.236040 14.552386 -1.689840 ... 0.047303 -1.366462e+00 5.702076e-01 -2.066059e+00 -1.806501e+00 -2.119394e+00 -2.324975e-01 -859.083990 102.0 300
1079916 79976000 0 T2 0.336862 -768.801626 96.554771 25.599314 84.991723 11.463748 -2.466561 ... -0.012568 -1.387439e+00 7.891069e-01 -2.055963e+00 -1.407285e+00 -2.012579e+00 -1.318908e-01 -778.361071 102.0 373
1079918 79976000 2 T1 0.363101 -786.060935 95.126958 24.810979 83.766562 11.970968 -2.124907 ... -0.059175 -1.414625e+00 7.158597e-01 -2.103973e+00 -1.586282e+00 -2.075712e+00 1.371058e-01 -796.565146 102.0 335
1079919 79976000 3 T3 0.116297 -566.847471 103.755382 19.880067 33.823862 75.469003 -8.657168 ... 0.001984 6.249051e-13 3.839979e-08 3.858468e-08 1.269800e-05 1.249508e-05 -1.942396e+00 -568.324189 102.0 417
1079923 79976000 7 T0 0.346187 -860.076843 99.567245 26.935655 85.642508 11.516349 -2.081544 ... -0.109175 -1.123197e+00 7.734772e-01 -2.122273e+00 -1.363544e+00 -1.968572e+00 1.495140e-01 -869.381601 102.0 300
1079928 79980000 0 T2 0.338325 -734.720144 92.634826 25.750346 83.604608 14.029456 -2.298796 ... -0.142156 -1.052024e+00 4.469600e-01 -2.104350e+00 -1.888326e+00 -2.028987e+00 -6.129180e-01 -745.856839 102.0 373
1079930 79980000 2 T1 0.378820 -823.279564 94.887904 27.385640 80.695493 14.654845 -2.245549 ... -0.113117 -1.334445e+00 3.897649e-01 -2.122884e+00 -1.830977e+00 -2.057283e+00 -3.628651e-01 -835.127483 102.0 335
1079931 79980000 3 T3 0.112178 -555.255942 97.186010 8.939649 35.914649 72.313181 -10.033003 ... 0.002020 5.592471e-16 1.611186e-09 1.612580e-09 1.999619e-07 1.663583e-07 -1.281380e+00 -556.399228 102.0 417
1079935 79980000 7 T0 0.344007 -843.956114 97.645865 25.286208 83.288304 11.805682 -2.275159 ... 0.100785 -1.425688e+00 -1.669801e-02 -1.985135e+00 -1.879598e+00 -2.041967e+00 -6.018951e-01 -856.311544 102.0 300
1079940 79984000 0 T2 0.294621 -734.805861 100.590423 22.496298 87.143943 15.959473 -2.384341 ... 0.103414 -1.175426e+00 8.575929e-01 -1.861204e+00 -9.756478e-01 -2.076578e+00 -2.315582e-01 -742.229299 102.0 373
1079942 79984000 2 T1 0.352326 -783.267248 94.795827 26.543677 78.264732 14.256628 -2.094262 ... 0.035918 -1.343603e+00 6.745956e-01 -1.978972e+00 -1.924507e+00 -2.132698e+00 -4.625439e-01 -793.703653 102.0 335
1079943 79984000 3 T3 0.094790 -540.335605 102.856846 18.337287 39.404326 68.440074 -10.829160 ... 0.001882 3.519576e-16 1.130813e-09 1.131567e-09 1.944451e-07 5.995480e-08 -1.971739e+00 -541.906705 102.0 417
1079947 79984000 7 T0 0.346298 -835.156172 98.195959 27.578173 81.233038 13.994675 -2.172680 ... -0.004210 -1.456536e+00 6.874175e-01 -1.975368e+00 -1.612619e+00 -2.130508e+00 -3.639964e-02 -845.659072 102.0 300
1079952 79988000 0 T2 0.333044 -730.945732 85.560026 24.179652 72.575353 16.200541 -1.286153 ... 0.114590 -1.726621e+00 4.865859e-01 -2.010483e+00 -1.609132e+00 -2.129709e+00 -1.314097e+00 -742.105099 102.0 373
1079954 79988000 2 T1 0.370309 -790.889463 91.716999 27.724606 75.644683 11.584076 -0.730680 ... -0.174031 -1.502243e+00 4.755474e-01 -2.105309e+00 -2.151349e+00 -2.160089e+00 -4.274742e-01 -803.781513 102.0 335
1079955 79988000 3 T3 0.098212 -540.025817 98.240706 19.791533 30.261427 64.964919 -9.293027 ... 0.002075 1.370978e-14 4.919369e-09 4.926136e-09 4.288093e-07 9.606947e-09 -2.141837e+00 -541.730123 102.0 417
1079959 79988000 7 T0 0.374970 -846.415804 88.817781 24.343320 77.495324 10.714405 -0.903982 ... 0.006547 -1.409788e+00 5.122679e-01 -2.057168e+00 -2.047006e+00 -2.153219e+00 -4.146762e-01 -858.241640 102.0 300
1079964 79992000 0 T2 0.346258 -750.598109 100.997173 20.662907 87.568713 13.485981 -1.488352 ... 0.245931 -1.462526e+00 7.194520e-02 -1.951618e+00 -1.835871e+00 -2.113493e+00 -1.480061e+00 -762.191053 102.0 373
1079966 79992000 2 T1 0.400311 -815.309937 97.888534 26.271401 83.363671 12.646149 -1.150297 ... 0.081351 -1.632003e+00 4.323230e-01 -2.026626e+00 -2.081452e+00 -2.155811e+00 -5.982320e-01 -827.467561 102.0 335
1079967 79992000 3 T3 0.100217 -579.030444 111.569546 25.478314 41.285256 59.745830 -9.050827 ... 0.002071 1.199895e-12 1.059299e-08 1.059704e-08 3.735901e-07 2.267851e-09 -1.613582e+00 -580.156847 102.0 417
1079971 79992000 7 T0 0.343627 -890.654006 100.278070 22.059778 87.449290 14.173224 -1.495027 ... 0.089470 -1.230916e+00 1.584610e-01 -2.047411e+00 -1.888275e+00 -2.114043e+00 -6.012994e-01 -902.450177 102.0 300
1079976 79996000 0 T2 0.347575 -749.949139 96.031979 26.280834 82.420342 14.132945 -1.709614 ... -0.145459 -1.382949e+00 4.379496e-01 -2.156586e+00 -1.997220e+00 -2.139459e+00 -7.677556e-01 -761.956096 102.0 373
1079978 79996000 2 T1 0.379351 -801.878348 89.352130 26.501929 74.366408 10.843823 -2.116905 ... -0.276418 -1.749413e+00 3.262589e-01 -2.166864e+00 -2.109088e+00 -2.145488e+00 -6.099769e-01 -815.223468 102.0 335
1079979 79996000 3 T3 0.106617 -553.126973 104.293977 19.361344 39.261464 64.459736 -9.429993 ... 0.001996 5.615632e-11 6.775026e-08 6.740158e-08 2.966720e-06 9.836278e-07 -1.884546e+00 -554.545201 102.0 417
1079983 79996000 7 T0 0.395375 -870.676086 91.820353 25.529091 78.582423 11.997162 -2.007328 ... -0.417986 -1.804047e+00 3.912165e-01 -2.164414e+00 -2.049024e+00 -2.155460e+00 -6.326052e-01 -884.256293 102.0 300
1079988 80000000 0 T2 0.326529 -732.767353 87.471225 25.817823 75.110288 14.426049 -2.570168 ... -0.208388 -1.204736e+00 7.720979e-01 -1.954150e+00 -1.252593e+00 -2.089169e+00 8.824986e-02 -742.237543 102.0 373
1079990 80000000 2 T1 0.388617 -800.153161 87.966854 23.750570 70.850620 14.848729 -3.002874 ... -0.122249 -1.551479e+00 3.345365e-01 -2.124181e+00 -1.755690e+00 -2.028181e+00 -2.506075e-01 -812.324452 102.0 335
1079991 80000000 3 T3 0.111232 -522.071412 95.226065 21.651543 39.400356 55.535100 -10.150905 ... 0.001972 2.058399e-13 1.337603e-09 1.306713e-09 4.148193e-08 2.621380e-07 -1.488604e+00 -522.853916 102.0 417
1079995 80000000 7 T0 0.362178 -887.570230 91.504540 25.315192 76.343749 14.046664 -2.644266 ... -0.264234 -1.424139e+00 3.831907e-01 -2.040830e+00 -1.455685e+00 -2.034184e+00 -1.433344e-01 -899.169851 102.0 300

1400000 rows × 48 columns


In [90]:
a


Out[90]:
Step Run Temp Qw Energy DisReal Dis_h56 Dis_h12 Dis_h34 z_average ... Lipid9 Lipid10 Lipid11 Lipid12 Lipid13 Lipid14 Lipid15 TotalE BiasTo TempT
0 70004000 0 T2 0.344891 -714.949919 79.004676 28.346208 56.287371 15.436497 -1.033087 ... 0.234694 -1.337732e+00 6.655914e-01 -2.050805e+00 -1.839279e+00 -2.145211e+00 1.020202e-01 -725.288756 86.0 373
1 70004000 2 T0 0.374740 -863.891967 76.611795 26.503922 69.551603 10.654753 -0.743387 ... -0.301533 -1.677543e+00 5.288776e-01 -2.167341e+00 -1.493340e+00 -2.136691e+00 -4.302086e-02 -875.678992 86.0 300
2 70004000 9 T3 0.344723 -629.877271 77.891836 27.000805 60.686861 18.767852 -1.308511 ... -0.318037 -1.650612e+00 4.250447e-01 -2.132697e+00 -2.079390e+00 -2.150774e+00 -9.006130e-01 -643.118859 86.0 417
3 70004000 11 T1 0.367796 -808.283812 76.310309 23.970832 75.328088 13.095073 -0.404976 ... -0.280362 -1.567137e+00 4.305658e-01 -2.141017e+00 -1.844642e+00 -2.146233e+00 -5.750738e-01 -820.881666 86.0 335
4 70008000 0 T2 0.329076 -722.068300 83.372854 18.937570 62.469965 9.050536 -2.802593 ... 0.404635 -1.849445e+00 7.370681e-01 -2.022072e+00 -1.579770e+00 -2.115825e+00 -6.024791e-02 -731.938551 86.0 373
5 70008000 2 T0 0.397362 -875.315412 77.138549 23.965611 75.622204 14.063383 -2.526055 ... -0.101940 -1.371076e+00 5.344056e-01 -1.952150e+00 -1.773872e+00 -2.060829e+00 -9.143701e-02 -886.647456 86.0 300
6 70008000 9 T3 0.302283 -617.038543 81.804196 22.570860 61.130070 17.492424 -2.516296 ... -0.068481 -1.179792e+00 6.056163e-01 -1.775826e+00 -1.982049e+00 -2.033298e+00 -8.230895e-01 -628.288762 86.0 417
7 70008000 11 T1 0.360861 -815.887543 79.692817 24.642406 83.003807 14.052843 -2.113954 ... -0.343627 -1.541651e+00 6.137675e-02 -1.977171e+00 -1.935761e+00 -2.087915e+00 -5.041639e-01 -829.372231 86.0 335
8 70012000 0 T2 0.316504 -709.820249 89.521842 22.380344 64.204071 15.845671 -2.171087 ... 0.193872 -1.345055e+00 6.011608e-01 -1.725563e+00 -1.806137e+00 -2.113358e+00 -1.260594e-01 -720.532338 86.0 373
9 70012000 2 T0 0.387002 -871.712350 80.956135 25.333072 75.196087 11.012050 -1.968650 ... 0.044966 -1.522707e+00 4.805584e-01 -2.167369e+00 -1.694709e+00 -2.087979e+00 -5.324184e-01 -882.323374 86.0 300
10 70012000 9 T3 0.340248 -586.240081 84.577011 24.441085 69.633067 13.981933 -2.066397 ... -0.606822 -1.434728e+00 4.346027e-01 -2.160669e+00 -1.998376e+00 -2.080857e+00 -6.899769e-01 -599.524655 86.0 417
11 70012000 11 T1 0.373137 -812.321649 77.370702 22.931313 75.059458 10.454853 -1.918649 ... -0.043034 -1.622862e+00 4.939881e-01 -2.167402e+00 -1.815125e+00 -2.112995e+00 -7.199727e-01 -823.447171 86.0 335
12 70016000 0 T2 0.335942 -702.409638 83.579512 21.361462 68.233450 15.887470 -0.585338 ... -0.180253 -1.671076e+00 1.413382e-01 -2.091861e+00 -2.018854e+00 -2.153878e+00 -5.610867e-01 -716.029824 86.0 373
13 70016000 2 T0 0.377561 -885.108499 73.943124 25.206944 72.697613 12.934177 -0.000778 ... 0.102088 -1.570359e+00 4.479693e-01 -2.082849e+00 -1.905495e+00 -2.157562e+00 -5.734802e-01 -896.174727 86.0 300
14 70016000 9 T3 0.324499 -582.858892 92.703817 24.439102 76.406135 16.534675 -0.315268 ... -0.579026 -1.310425e+00 6.082698e-01 -2.061206e+00 -1.546762e+00 -2.145549e+00 -3.162481e-01 -594.199770 86.0 417
15 70016000 11 T1 0.359871 -821.543867 83.172268 23.156169 85.809296 12.576716 -0.195987 ... -0.246249 -1.511022e+00 4.911496e-01 -2.056572e+00 -1.844209e+00 -2.158557e+00 -2.549048e-01 -833.757053 86.0 335
16 70020000 0 T2 0.317261 -666.730519 81.770035 25.603405 69.573407 14.252969 -0.737092 ... -0.268814 -1.669284e+00 5.802254e-01 -2.168380e+00 -1.909525e+00 -2.150669e+00 -6.329583e-01 -679.087434 86.0 373
17 70020000 2 T0 0.387548 -890.930912 82.436955 24.607747 76.054137 12.028539 -0.596535 ... -0.493326 -1.528588e+00 3.841746e-01 -2.156274e+00 -1.802041e+00 -2.157187e+00 -4.438751e-02 -903.521734 86.0 300
18 70020000 9 T3 0.329378 -543.384521 78.870965 25.218384 65.055588 17.385638 -0.420305 ... -0.354188 -1.525388e+00 3.594929e-01 -2.111773e+00 -1.963706e+00 -2.154704e+00 -6.730875e-01 -555.812559 86.0 417
19 70020000 11 T1 0.365117 -799.419955 80.099693 26.511083 77.271448 12.087189 -0.347545 ... -0.130416 -1.486362e+00 5.793922e-01 -2.110301e+00 -1.718144e+00 -2.154564e+00 6.389152e-02 -810.917771 86.0 335
20 70024000 0 T2 0.333772 -669.801538 77.052335 23.153542 53.785728 19.016849 -2.722350 ... 0.251082 -1.486140e+00 5.155924e-01 -1.619272e+00 -1.797466e+00 -2.020585e+00 -9.368289e-01 -680.477169 86.0 373
21 70024000 2 T0 0.360170 -855.621336 87.391587 27.837164 78.385903 11.610425 -2.721245 ... -0.040033 -1.307983e+00 6.164118e-01 -2.138361e+00 -1.672711e+00 -2.046097e+00 -4.464167e-02 -866.375312 86.0 300
22 70024000 9 T3 0.296029 -622.552580 85.086993 20.200220 64.376943 16.281962 -2.118040 ... 0.404095 -1.198933e+00 -8.133748e-02 -1.499599e+00 -1.557724e+00 -1.887657e+00 -1.125561e+00 -632.888962 86.0 417
23 70024000 11 T1 0.371111 -800.040833 84.441425 23.650324 82.622651 11.093667 -2.295857 ... -0.205589 -1.372140e+00 3.624964e-01 -2.113464e+00 -2.006808e+00 -2.092922e+00 -7.025017e-01 -812.273438 86.0 335
24 70028000 0 T2 0.338997 -692.663837 74.364323 23.750555 56.779453 17.558696 -2.527804 ... 0.132101 -1.899741e+00 5.400081e-01 -2.080449e+00 -1.708443e+00 -2.139529e+00 -5.693393e-01 -704.329065 86.0 373
25 70028000 2 T0 0.382668 -865.830228 74.656855 24.028541 73.912393 11.540796 -2.579924 ... -0.189456 -1.287281e+00 4.830591e-01 -2.099112e+00 -1.748483e+00 -2.102612e+00 -1.092022e+00 -876.972364 86.0 300
26 70028000 9 T3 0.270418 -612.625925 85.458012 26.025567 60.676129 10.520327 -1.741463 ... 0.455279 -1.926552e+00 1.118088e-01 -1.612190e+00 -1.502421e+00 -2.042168e+00 -3.215288e-01 -624.136283 86.0 417
27 70028000 11 T1 0.356728 -808.138541 81.408665 22.907431 79.475220 11.987711 -2.166330 ... -0.180597 -1.315855e+00 4.059244e-01 -2.129445e+00 -1.637488e+00 -2.101905e+00 -6.637128e-01 -819.086858 86.0 335
28 70032000 0 T2 0.350780 -685.537891 80.122468 24.758321 66.666065 18.794355 -1.517133 ... -0.335311 -1.691539e+00 3.131143e-01 -2.158810e+00 -1.553249e+00 -2.119245e+00 -3.663579e-01 -697.748941 86.0 373
29 70032000 2 T0 0.358181 -855.109816 77.729291 26.137374 77.822751 12.709064 -1.166513 ... -0.188883 -1.188808e+00 4.932314e-01 -1.911783e+00 -1.590911e+00 -2.115262e+00 -9.005684e-01 -865.913313 86.0 300
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
1399970 49972000 2 T1 0.082783 -750.195742 284.010966 76.343827 117.094382 82.856417 -16.645624 ... 0.000144 1.570064e-09 1.243913e-07 1.059845e-08 1.785795e-05 1.521543e-06 1.205470e-04 -750.191237 298.0 335
1399971 49972000 3 T0 0.080708 -782.072940 280.490471 77.730500 114.756750 80.815991 -12.533318 ... 0.000163 2.894277e-07 4.467791e-06 1.846850e-06 4.867277e-06 2.011986e-06 3.105829e-05 -782.065428 298.0 300
1399972 49976000 0 T2 0.079980 -662.838961 280.768529 72.683435 118.785842 80.573582 -17.123946 ... 0.000470 1.430703e-11 1.757220e-07 7.669258e-08 4.578326e-08 1.998177e-08 2.454203e-04 -662.835947 298.0 373
1399973 49976000 1 T3 0.080126 -594.104769 275.600054 71.007881 112.548547 81.717485 -16.281794 ... 0.000737 2.294924e-09 7.109670e-07 4.167358e-07 2.457345e-06 1.440382e-06 4.462300e-04 -594.101095 298.0 417
1399974 49976000 2 T1 0.085373 -724.442961 279.186158 71.316056 114.833896 80.752234 -16.449840 ... 0.000795 3.866735e-10 9.129039e-08 4.728646e-08 4.804160e-06 2.488452e-06 5.875027e-04 -724.438540 298.0 335
1399975 49976000 3 T0 0.080648 -778.075880 275.033562 72.123204 110.386701 81.541721 -12.016740 ... 0.000534 2.687333e-08 2.229365e-06 8.285368e-07 1.196781e-05 4.447801e-06 3.689820e-04 -778.069028 298.0 300
1399976 49980000 0 T2 0.076714 -626.976230 284.460667 75.531770 117.510443 84.917342 -17.456090 ... 0.000279 4.169327e-12 1.854455e-07 3.207079e-08 3.373824e-08 5.834664e-09 2.595172e-04 -626.973719 298.0 373
1399977 49980000 1 T3 0.076008 -510.421863 281.744813 75.612948 114.306270 88.460218 -16.151925 ... 0.000624 3.399566e-09 4.129005e-07 1.711829e-07 9.517514e-06 3.945831e-06 4.792480e-04 -510.418702 298.0 417
1399978 49980000 2 T1 0.081959 -739.021240 281.678333 74.578173 115.172716 81.534274 -16.555029 ... 0.000737 8.501622e-11 1.675396e-07 6.702394e-08 8.725213e-07 3.490507e-07 6.878667e-04 -739.017673 298.0 335
1399979 49980000 3 T0 0.082428 -775.311812 274.374197 74.960429 107.962807 83.235354 -11.634258 ... 0.000502 7.397123e-09 1.235171e-06 3.751778e-07 8.182800e-06 2.485490e-06 4.150268e-04 -775.304697 298.0 300
1399980 49984000 0 T2 0.081363 -622.518266 282.877871 74.791702 117.812290 84.508332 -17.097912 ... 0.000013 4.643907e-12 1.343409e-08 9.447454e-11 6.820010e-07 4.796137e-09 1.387447e-05 -622.514992 298.0 373
1399981 49984000 1 T3 0.082896 -550.687899 280.942679 77.418681 113.628622 82.255792 -16.300056 ... 0.000014 3.113948e-09 4.935625e-08 3.908498e-10 1.283119e-04 1.016096e-06 1.610517e-05 -550.683609 298.0 417
1399982 49984000 2 T1 0.087839 -718.048875 280.284345 78.063819 109.102923 86.414344 -16.658791 ... 0.000092 9.525576e-11 2.407034e-08 1.165592e-09 7.922936e-06 3.836636e-07 9.694861e-05 -718.046016 298.0 335
1399983 49984000 3 T0 0.080522 -794.946161 276.242659 77.399520 105.374032 86.249827 -11.307694 ... 0.000023 5.209558e-09 1.483169e-07 1.728350e-09 6.750719e-05 7.866672e-07 2.239653e-05 -794.939829 298.0 300
1399984 49988000 0 T2 0.085470 -654.412622 274.132548 75.967824 104.748228 83.649711 -17.523002 ... 0.000010 1.253826e-12 2.811500e-09 1.756676e-11 5.690358e-07 3.555438e-09 7.972489e-06 -654.409586 298.0 373
1399985 49988000 1 T3 0.084026 -573.077430 274.017608 76.639620 102.972074 82.912483 -17.481748 ... 0.000005 6.728730e-10 3.118849e-08 1.485943e-10 1.363076e-05 6.494232e-08 3.010156e-06 -573.075814 298.0 417
1399986 49988000 2 T1 0.079964 -730.519874 276.111554 76.753831 105.986121 80.517940 -17.297774 ... 0.000054 2.195747e-11 6.788918e-09 4.798423e-10 1.088102e-06 7.690731e-08 2.377858e-05 -730.518452 298.0 335
1399987 49988000 3 T0 0.081050 -774.451770 271.837157 76.797056 98.869711 86.051712 -12.241437 ... 0.000007 6.394192e-10 2.713448e-08 3.742371e-10 3.277423e-06 4.520202e-08 1.918199e-06 -774.448575 298.0 300
1399988 49992000 0 T2 0.080110 -617.490759 279.885524 79.328298 105.428082 84.665613 -17.810607 ... 0.000002 8.868510e-14 2.416352e-09 3.015996e-12 4.802789e-08 5.994653e-11 1.633329e-06 -617.488264 298.0 373
1399989 49992000 1 T3 0.080871 -553.307862 282.751737 78.655796 106.834331 86.960573 -18.410028 ... 0.000002 8.284556e-12 2.545008e-09 2.767565e-11 4.587416e-08 4.988579e-10 1.532487e-07 -553.307545 298.0 417
1399990 49992000 2 T1 0.090513 -747.499253 277.946506 79.170355 102.575394 82.686272 -17.532356 ... 0.000025 1.438054e-12 9.462124e-10 9.828262e-11 4.484268e-08 4.657788e-09 3.064737e-06 -747.498596 298.0 335
1399991 49992000 3 T0 0.075147 -811.742706 274.306769 76.935070 97.286955 88.719521 -13.086126 ... 0.000003 6.234366e-12 1.392051e-08 5.366722e-11 1.051726e-07 4.054682e-10 9.053564e-07 -811.739251 298.0 300
1399992 49996000 0 T2 0.074704 -613.136931 278.203952 77.648515 103.928097 84.828082 -18.035500 ... 0.000012 1.062772e-14 2.277348e-10 1.008769e-11 1.799608e-09 7.971508e-11 1.708165e-06 -613.135972 298.0 373
1399993 49996000 1 T3 0.071919 -558.575621 284.603176 83.499724 105.049057 85.897699 -18.680072 ... 0.000015 3.028747e-13 2.497564e-09 1.261790e-10 5.576742e-09 2.817416e-10 2.323297e-06 -558.574900 298.0 417
1399994 49996000 2 T1 0.084458 -729.182096 275.446553 76.989854 101.080410 83.603629 -17.461237 ... 0.000097 2.621718e-13 2.564232e-10 3.452563e-10 2.650379e-09 3.568554e-09 3.490306e-06 -729.181590 298.0 335
1399995 49996000 3 T0 0.074094 -793.096637 278.265180 77.960972 100.943388 87.101383 -13.389611 ... 0.000014 3.710957e-13 3.518966e-09 6.707546e-11 2.630018e-08 5.013110e-10 4.753751e-06 -793.093120 298.0 300
1399996 50000000 0 T2 0.079856 -629.447959 281.854465 76.785524 107.369145 90.866291 -17.571262 ... 0.000032 3.027739e-13 1.644886e-10 1.192988e-10 1.759919e-09 1.276419e-09 6.934424e-07 -629.446818 298.0 373
1399997 50000000 1 T3 0.074711 -522.297658 285.992550 79.168616 106.336931 89.700475 -18.000966 ... 0.000114 2.050153e-13 1.353030e-09 7.601830e-10 3.077648e-09 1.729138e-09 1.141171e-05 -522.296364 298.0 417
1399998 50000000 2 T1 0.081367 -712.003637 279.550024 78.683233 104.053567 86.568796 -17.347860 ... 0.000154 4.730128e-13 1.030074e-09 1.725739e-09 1.904880e-09 3.191348e-09 6.949761e-06 -712.002952 298.0 335
1399999 50000000 3 T0 0.076890 -798.018956 277.802442 75.696923 105.840830 82.817993 -12.800222 ... 0.000043 5.093062e-13 5.704363e-09 3.115692e-10 2.716725e-08 1.483860e-09 1.661962e-05 -798.015200 298.0 300

1400000 rows × 48 columns


In [89]:
a.shape


Out[89]:
(1400000, 48)

In [88]:
a = pd.read_feather("/Users/weilu/Research/server/aug_2018/02_week/freeEnergy/all_data_folder/include_h14.feather")

In [78]:
a["Step"]


Out[78]:
0          50004000
1          50004000
2          50004000
3          50004000
4          50008000
5          50008000
6          50008000
7          50008000
8          50012000
9          50012000
10         50012000
11         50012000
12         50016000
13         50016000
14         50016000
15         50016000
16         50020000
17         50020000
18         50020000
19         50020000
20         50024000
21         50024000
22         50024000
23         50024000
24         50028000
25         50028000
26         50028000
27         50028000
28         50032000
29         50032000
             ...   
1399970    79972000
1399971    79972000
1399972    79976000
1399973    79976000
1399974    79976000
1399975    79976000
1399976    79980000
1399977    79980000
1399978    79980000
1399979    79980000
1399980    79984000
1399981    79984000
1399982    79984000
1399983    79984000
1399984    79988000
1399985    79988000
1399986    79988000
1399987    79988000
1399988    79992000
1399989    79992000
1399990    79992000
1399991    79992000
1399992    79996000
1399993    79996000
1399994    79996000
1399995    79996000
1399996    80000000
1399997    80000000
1399998    80000000
1399999    80000000
Name: Step, Length: 1400000, dtype: int64

without subsampling, they are the same


In [60]:
pre = "/Users/weilu/Research/server/aug_2018/02_week/freeEnergy"
temp = 340
location = pre + "/combined_more_force_fix_order/_280-350/56_z_dis/no_subsample/"
location2 = location + f"pmf-{temp}.dat"
zmax=25
res=40
path_origin, f_origin_second = shortest_path_2(location2, start=(35,20), end=(3, 30), title="AverageZ_Dis",save=False, xlabel="Distance", ylabel="AverageZ", zmax=zmax,res=res)
# print(getBound(location2, res=res, zmax=zmax))
xmin,xmax,ymin,ymax = getBound(location2, res=res, zmax=zmax)



In [59]:
pre = "/Users/weilu/Research/server/aug_2018/02_week/freeEnergy"
temp = 340
location = pre + "/combined_more_rc/_280-350/56_z_dis/no_subsample/"
location2 = location + f"pmf-{temp}.dat"
zmax=25
res=40
path_origin, f_origin_second = shortest_path_2(location2, start=(35,20), end=(3, 30), title="AverageZ_Dis",save=False, xlabel="Distance", ylabel="AverageZ", zmax=zmax,res=res)
# print(getBound(location2, res=res, zmax=zmax))
xmin,xmax,ymin,ymax = getBound(location2, res=res, zmax=zmax)


seems complicate. maybe I should use Dis instead of Dis56.


In [33]:
pre = "/Users/weilu/Research/server/aug_2018/02_week/freeEnergy"
temp = 370
location = pre + "/combined_more_rc/_280-350/2d_dis56_z14/force_0.1/"
location2 = location + f"perturbation-1-pmf-{temp}.dat"
zmax=25
res=40
path_origin, f_origin_second = shortest_path_2(location2, start=(18, 30), title="AverageZ_Dis", end=(27,1),save=False, xlabel="Distance", ylabel="AverageZ", zmax=zmax,res=res)
# print(getBound(location2, res=res, zmax=zmax))
xmin,xmax,ymin,ymax = getBound(location2, res=res, zmax=zmax)



In [54]:
pre = "/Users/weilu/Research/server/aug_2018/02_week/freeEnergy"
temp = 340
location = pre + "/combined_more_rc/_280-350/2d_dis56_z14/force_0.1/"
location2 = location + f"pmf-{temp}.dat"
zmax=25
res=40
path_origin, f_origin_second = shortest_path_2(location2, start=(18, 30), title="AverageZ_Dis", end=(27,1),save=False, xlabel="Distance", ylabel="Z_h14", zmax=zmax,res=res)
# print(getBound(location2, res=res, zmax=zmax))
xmin,xmax,ymin,ymax = getBound(location2, res=res, zmax=zmax)



In [34]:
pre = "/Users/weilu/Research/server/aug_2018/02_week/freeEnergy"
temp = 370
location = pre + "/combined_more_rc/_280-350/2d_dis34_z14/force_0.1/"
location2 = location + f"perturbation-1-pmf-{temp}.dat"
zmax=25
res=40
path_origin, f_origin_second = shortest_path_2(location2, start=(18, 30), title="AverageZ_Dis", end=(27,1),save=False, xlabel="Distance", ylabel="AverageZ", zmax=zmax,res=res)
# print(getBound(location2, res=res, zmax=zmax))
xmin,xmax,ymin,ymax = getBound(location2, res=res, zmax=zmax)



In [35]:
pre = "/Users/weilu/Research/server/aug_2018/02_week/freeEnergy"
temp = 370
location = pre + "/combined_more_rc/_280-350/2d_dis12_z14/force_0.1/"
location2 = location + f"perturbation-1-pmf-{temp}.dat"
zmax=25
res=40
path_origin, f_origin_second = shortest_path_2(location2, start=(18, 30), title="AverageZ_Dis", end=(27,1),save=False, xlabel="Distance", ylabel="AverageZ", zmax=zmax,res=res)
# print(getBound(location2, res=res, zmax=zmax))
xmin,xmax,ymin,ymax = getBound(location2, res=res, zmax=zmax)



In [ ]:


In [ ]:


In [ ]:


In [ ]: