In [1]:

    

import numpy as np
import pandas as pd
import matplotlib.pyplot as plt
import seaborn as sns
import datetime
import os
# from small_script.myFunctions import *



%matplotlib inline
%load_ext autoreload
%autoreload 2


    

In [2]:

    

plt.rcParams['figure.figsize'] = [16.18033, 10]

dataset = {"old":("1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", "), 40),
            "new":("1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", "), 80),
            "test":(['1A2J', '1A3H', '1A5Y', '1A8Q', '1AGY', '1AKZ', '1AUZ', '1B1A', '1B31', '1B8X', '1BCO', '1BN6', '1BOH', '1BOI'], 80)}
# pdb_list, steps = dataset["old"]


def get_data(pre, pdb_list, simType="all_simulations"):
    # to get last 20 frame of each run
    _all = []
    for p in pdb_list:
        name = p.lower()[:4]
        for i in range(30):
            for ii in range(1):
                location = pre + f"{simType}/{name}/simulation/{i}/{ii}/wham.dat"
                try:
                    tmp = pd.read_csv(location).tail(50).reset_index()
                    tmp.columns = tmp.columns.str.strip()
                    _all.append(tmp.assign(Run=i, Name=name, Rerun=ii))
                except Exception as e: 
                    print(e)
    data = pd.concat(_all)
    data["Run"] = "Run" + data["Run"].astype(str)
    return data

# pre = "/Users/weilu/Research/server/feb_2019/optimization_iter1/database/2gb1/"
# fileName = "movie.pdb"
def splitPDB(pre, fileName):
    location = f"{pre}/{fileName}"
    with open(location, "r") as f:
        a = f.readlines()
    i = 0
    tmp = ""
    for line in a:
        tmp += line
    #     os.system(f"echo '{line}' >> {pre}frame{i}")
        if line == "END\n":
            with open(f"{pre}frame{i}.pdb", "w") as out:
                out.write(tmp)
            i += 1
            tmp = ""


import subprocess
def getFromTerminal(CMD):
    return subprocess.Popen(CMD,stdout=subprocess.PIPE,shell=True).communicate()[0].decode()
def getSize(p):
    protein = p.lower()[:4]
    pre = f"/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/all_simulations/{protein}/{protein}/ssweight"
    a = getFromTerminal(f"wc {pre}")
#     print(a)
    n = int(a.split()[0])
    return n


    

In [72]:

    

# data = pd.read_csv("/Users/weilu/Research/data/optimization/iter1_2_03-01.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/iter1_with_bias_98percent_03-04.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_combined_on_B_03-07.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter2_8_03-09.csv", index_col=0)
data = pd.read_csv("/Users/weilu/Research/data/optimization/single_03-13.csv", index_col=0)

# data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_98_03-07.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_96_iterative_optimization_old_set_03-15.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/iter0_03-15.csv", index_col=0)
# data4 = pd.read_csv("/Users/weilu/Research/data/optimization/iter4_13_iterative_optimization_old_set_03-18.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/iter4_5_iterative_optimization_old_set_03-20.csv", index_col=0)


# data4 = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_96_03-06.csv", index_col=0)
# data4 = pd.read_csv("/Users/weilu/Research/data/optimization/withoutContact_03-03.csv", index_col=0)
# data5 = pd.read_csv("/Users/weilu/Research/data/optimization/iter4_22_iterative_optimization_old_set_03-19.csv", index_col=0)
data5 = pd.read_csv("/Users/weilu/Research/data/optimization/iter4_6_iterative_optimization_old_set_03-20.csv", index_col=0)

# data6 = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter3_10_03-12.csv", index_col=0)

data6 = pd.read_csv("/Users/weilu/Research/data/optimization/iter4_30_iterative_optimization_old_set_03-20.csv", index_col=0)
data7 = pd.read_csv("/Users/weilu/Research/data/optimization/iter5_30_iterative_optimization_old_set_03-22.csv", index_col=0)
# data8 = pd.read_csv("/Users/weilu/Research/data/optimization/iter6_30_iterative_optimization_old_set_03-25.csv", index_col=0)
data8 = pd.read_csv("/Users/weilu/Research/data/optimization/iter7_2_iterative_optimization_old_set_03-26.csv", index_col=0)
data9 = pd.read_csv("/Users/weilu/Research/data/optimization/iter7_compare_iterative_optimization_old_set_03-26.csv", index_col=0)

data10 = pd.read_csv("/Users/weilu/Research/data/optimization/iter7_normalized_iterative_optimization_old_set_03-27.csv", index_col=0)
data11 = pd.read_csv("/Users/weilu/Research/data/optimization/multiSeq_iterative_optimization_old_set_03-27.csv", index_col=0)


dataNoContact = pd.read_csv("/Users/weilu/Research/data/optimization/withoutContact_iterative_optimization_old_set_03-27.csv", index_col=0)

# data6 = pd.read_csv("/Users/weilu/Research/data/optimization/filtered_gamma_iter1_02-13.csv", index_col=0)
# data7 = pd.read_csv("/Users/weilu/Research/data/optimization/iter2_02-15.csv", index_col=0)
# d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
#               , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newContact"), 
#                data5.assign(Scheme="iter1")
#               ])
d = pd.concat([
                data.assign(Scheme="singleMemory"), 
                   
                 data3.assign(Scheme="iter0"), 
#                 data2.assign(Scheme="new_iter3_10"), 
#                data4.assign(Scheme="new iter4"),
#                 data5.assign(Scheme="new iter4_2"),
                data6.assign(Scheme="iter4_30_improved"),
#     data7.assign(Scheme="iter5_30_improved"),
    data9.assign(Scheme="iter7_compare"),
    data8.assign(Scheme="iter7_2"),
    data10.assign(Scheme="iter7_normalized"),
#     data11.assign(Scheme="multiSeq"),
#     dataNoContact.assign(Scheme="withoutContact"),

              ])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)
# sns.boxplot("Qw", "Name", hue="Scheme", data=d)


    

    
Out[72]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a312ece10>






    

In [76]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "noFrag"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[76]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a348b22b0>






    

In [1]:

    

# data = pd.read_csv("/Users/weilu/Research/data/optimization/iter1_2_03-01.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/iter1_with_bias_98percent_03-04.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_combined_on_B_03-07.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter2_8_03-09.csv", index_col=0)
data = pd.read_csv("/Users/weilu/Research/data/optimization/single_iterative_optimization_old_set_with_frag_03-28.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/iter7_2_iterative_optimization_old_set_with_frag_03-28.csv", index_col=0)

d = pd.concat([
                data.assign(Scheme="original"), 
                 data2.assign(Scheme="iter7"), 

              ])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)
# sns.boxplot("Qw", "Name", hue="Scheme", data=d)


    

    




---------------------------------------------------------------------------
NameError                                 Traceback (most recent call last)
<ipython-input-1-93c6037e1af4> in <module>
      3 # data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_combined_on_B_03-07.csv", index_col=0)
      4 # data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter2_8_03-09.csv", index_col=0)
----> 5 data = pd.read_csv("/Users/weilu/Research/data/optimization/single_iterative_optimization_old_set_with_frag_03-28.csv", index_col=0)
      6 data2 = pd.read_csv("/Users/weilu/Research/data/optimization/iter7_2_iterative_optimization_old_set_with_frag_03-28.csv", index_col=0)
      7 

NameError: name 'pd' is not defined

In [74]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set_with_frag"
pre = pre + folder + "/"
simulationType = "iter7_2"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[74]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a331a40b8>






    

In [73]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set_with_frag"
pre = pre + folder + "/"
simulationType = "single"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[73]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a33cb92b0>






    

In [68]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "withoutContact"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[68]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2e8b9048>






    

In [59]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "multiSeq"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[59]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a29ff9630>






    

In [58]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter7_normalized"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[58]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2bc2d400>






    

In [ ]:

    

# not good. with all new gamma.


    

In [57]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter7_fast"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[57]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a28c3ec18>






    

In [54]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter7_compare"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[54]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a25a217f0>






    

In [51]:

    

pre = "/Users/weilu/Research/server/april_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter7_2"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[51]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a28d2ec50>






    

In [49]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter7_30"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[49]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2773e048>






    

In [43]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter6_30"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[43]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1ee929e8>






    

In [41]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter5_30"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[41]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a263f4f60>






    

In [38]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter4_30"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[38]:





<matplotlib.axes._subplots.AxesSubplot at 0x10449eb00>






    

In [35]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter4_6"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[35]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a201c7ac8>






    

In [34]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter4_5"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[34]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a20068748>






    

In [31]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter4_22"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[31]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a21a3da20>






    

In [28]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "iter4_13"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[28]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1e1592b0>






    

In [23]:

    

pre = "/Users/weilu/Research/server/march_2019/"
folder = "iterative_optimization_old_set"
pre = pre + folder + "/"
simulationType = "new_iter1_96"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{folder}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[23]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1a7ac0f0>






    

In [24]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_old_set/"
simulationType = "iter0"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[24]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1a4b2390>






    

In [16]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_old_set/"
simulationType = "single"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[16]:





<matplotlib.axes._subplots.AxesSubplot at 0x10648deb8>






    

In [17]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_old_set/"
simulationType = "new_iter3_10"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["old"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[17]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a195cd390>






    

In [12]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_new_temp_range/"
simulationType = "new_iter3_10"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[12]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1b69c828>






    

In [9]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_new_temp_range/"
simulationType = "new_iter2_10"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[9]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1b750ef0>






    

In [24]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_new_temp_range/"
simulationType = "new_iter2_8"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[24]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1a669668>






    

In [17]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_new_temp_range/"
simulationType = "new_iter1_combined_on_B"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[17]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1b71de10>






    

In [16]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_new_temp_range/"
simulationType = "new_iter1_98"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[16]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a18e03b00>






    

In [8]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_new_temp_range/"
simulationType = "new_iter1_0"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[8]:





<matplotlib.axes._subplots.AxesSubplot at 0x105214f98>






    

In [7]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_new_temp_range/"
simulationType = "new_iter1_96"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[7]:





<matplotlib.axes._subplots.AxesSubplot at 0x1039f1978>






    

In [6]:

    

pre = "/Users/weilu/Research/server/march_2019/iterative_optimization_new_temp_range/"
simulationType = "new_iter1_90"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[6]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a17916278>






    

In [73]:

    

data = pd.read_csv("/Users/weilu/Research/library/test_protein_size_data.csv", index_col=0)
data.T


    

    
Out[73]:







  

    

      

      
0
      
1
      
2
      
3
      
4
      
5
      
6
      
7
      
8
      
9
      
10
      
11
      
12
      
13
    
  
  

    

      
protein
      
1A2J
      
1A3H
      
1A5Y
      
1A8Q
      
1AGY
      
1AKZ
      
1AUZ
      
1B1A
      
1B31
      
1B8X
      
1BCO
      
1BN6
      
1BOH
      
1BOI
    
    

      
size
      
188
      
300
      
284
      
274
      
197
      
223
      
116
      
137
      
302
      
260
      
303
      
291
      
293
      
286
    
  

In [88]:

    

Q = pd.read_csv("/Users/weilu/Research/server/feb_2019/optimization_iter1/database/1ctf_0/wham.dat")[" Qw"].values


    

In [91]:

    

Q[1999]


    

    
Out[91]:





0.59191041745176

In [92]:

    

[1,2] * 2


    

    
Out[92]:





[1, 2, 1, 2]

In [ ]:

    




    

In [127]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "iter1_with_bias_98percent"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[127]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a39b5cb70>






    

In [126]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "iter1_with_bias_96percent"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[126]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a39af6c18>






    

In [130]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "iter1_with_bias_2"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[130]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a3777aac8>






    

In [122]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "iter1_with_bias"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
# data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/withoutContact_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[122]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a36949320>






    

In [118]:

    

sns.boxplot("Name", "Qw", data=data)


    

    
Out[118]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a39c4dbe0>






    

In [83]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_biased_sampling/"
simulationType = "bias_2"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[83]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2df2e748>






    

In [115]:

    

import matplotlib.pyplot as plt
import pylab as pl
plt.rcParams['figure.figsize'] = [16.18033, 2.4]
for title1, group in data.groupby("Name"):
    group.hist("Rg", bins=100, sharey=True, sharex=True)
    pl.suptitle(title1)


    

In [113]:

    

import matplotlib.pyplot as plt
import pylab as pl
plt.rcParams['figure.figsize'] = [16.18033, 2.4]
for title1, group in data.groupby("Name"):
    group.hist("Qw", bins=100, sharey=True, sharex=True)
    pl.suptitle(title1)


    

In [81]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "iter1_2"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list, steps = dataset["test"]
pdb_list, steps = dataset["new"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[81]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2e58aeb8>






    

In [15]:

    

# data = pd.read_csv("/Users/weilu/Research/data/optimization/iter1_2_03-01.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/iter1_with_bias_98percent_03-04.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_combined_on_B_03-07.csv", index_col=0)
# data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter2_8_03-09.csv", index_col=0)
data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter2_10_03-09.csv", index_col=0)

# data = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_98_03-07.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/single_02-20.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newContact_02-20.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter1_96_03-06.csv", index_col=0)
# data4 = pd.read_csv("/Users/weilu/Research/data/optimization/withoutContact_03-03.csv", index_col=0)
data5 = pd.read_csv("/Users/weilu/Research/data/optimization/newContactWithBurial_02-23.csv", index_col=0)
data6 = pd.read_csv("/Users/weilu/Research/data/optimization/new_iter3_10_03-12.csv", index_col=0)
# data6 = pd.read_csv("/Users/weilu/Research/data/optimization/filtered_gamma_iter1_02-13.csv", index_col=0)
# data7 = pd.read_csv("/Users/weilu/Research/data/optimization/iter2_02-15.csv", index_col=0)
# d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
#               , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newContact"), 
#                data5.assign(Scheme="iter1")
#               ])
d = pd.concat([
#                 data.assign(Scheme="new_iter1_98"), 
                   data2.assign(Scheme="singleMemory"), 
#                  data3.assign(Scheme="newContact"), 
                data5.assign(Scheme="newContactWithBurial"),
               data4.assign(Scheme="new iter1_96"),
                data.assign(Scheme="new_iter2_10"), 
#                data.assign(Scheme="old_iter1_98"), 
               data6.assign(Scheme="new_iter3_10"),
#                data7.assign(Scheme="iter2")
              ])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)


    

    
Out[15]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a1c2dd5c0>






    

In [33]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/"
simulationType = "newContactWithBurial"
today = datetime.datetime.today().strftime('%m-%d')
pdb_list, steps = dataset["test"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    




[Errno 2] File b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/3/0/wham.dat' does not exist: b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/3/0/wham.dat'
[Errno 2] File b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/4/0/wham.dat' does not exist: b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/4/0/wham.dat'
[Errno 2] File b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/5/0/wham.dat' does not exist: b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/5/0/wham.dat'
[Errno 2] File b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/6/0/wham.dat' does not exist: b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/6/0/wham.dat'
[Errno 2] File b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/7/0/wham.dat' does not exist: b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/7/0/wham.dat'
[Errno 2] File b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/8/0/wham.dat' does not exist: b'/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/newContactWithBurial/1a2j/simulation/8/0/wham.dat'
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Out[33]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2a746978>






    

In [35]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_test_set/"
simulationType = "single"
today = datetime.datetime.today().strftime('%m-%d')
pdb_list, steps = dataset["test"]
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    




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Out[35]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a26315cf8>






    

In [37]:

    

data = pd.read_csv("/Users/weilu/Research/data/optimization/single_02-27.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/newContactWithBurial_02-27.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newContact_02-20.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/top20_02-20.csv", index_col=0)
data5 = pd.read_csv("/Users/weilu/Research/data/optimization/newContactWithBurial_02-23.csv", index_col=0)
data6 = pd.read_csv("/Users/weilu/Research/data/optimization/filtered_gamma_iter1_02-13.csv", index_col=0)
# data7 = pd.read_csv("/Users/weilu/Research/data/optimization/iter2_02pwd-15.csv", index_col=0)
# d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
#               , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newContact"), 
#                data5.assign(Scheme="iter1")
#               ])
d = pd.concat([
#                 data.assign(Scheme="single_memory"), 
                   data.assign(Scheme="singleMemory"), 
#                  data3.assign(Scheme="newContact"), 
#                data4.assign(Scheme="Top20, New Frag"),
               data2.assign(Scheme="newContactWithBurial"),
#                data6.assign(Scheme="filtered_iter1"),
#                data7.assign(Scheme="iter2")
              ])

sns.boxplot("Name", "Qw", hue="Scheme", data=d)


    

    
Out[37]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2be17208>






    

In [17]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_old_set/"
simulationType = "newContactWithBurial"
today = datetime.datetime.today().strftime('%m-%d')
pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[17]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2477a0f0>






    

In [27]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_old_set/"
simulationType = "single"
today = datetime.datetime.today().strftime('%m-%d')
pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
# pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[27]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a2c206160>






    

In [29]:

    

data = pd.read_csv("/Users/weilu/Research/data/optimization/single_02-25.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/newContactWithBurial_02-25.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newContact_02-20.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/top20_02-20.csv", index_col=0)
data5 = pd.read_csv("/Users/weilu/Research/data/optimization/newContactWithBurial_02-23.csv", index_col=0)
data6 = pd.read_csv("/Users/weilu/Research/data/optimization/filtered_gamma_iter1_02-13.csv", index_col=0)
# data7 = pd.read_csv("/Users/weilu/Research/data/optimization/iter2_02pwd-15.csv", index_col=0)
# d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
#               , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newContact"), 
#                data5.assign(Scheme="iter1")
#               ])
d = pd.concat([
#                 data.assign(Scheme="single_memory"), 
                   data.assign(Scheme="singleMemory"), 
#                  data3.assign(Scheme="newContact"), 
#                data4.assign(Scheme="Top20, New Frag"),
               data2.assign(Scheme="newContactWithBurial"),
#                data6.assign(Scheme="filtered_iter1"),
#                data7.assign(Scheme="iter2")
              ])

sns.boxplot("Name", "Qw", hue="Scheme", data=d)


    

    
Out[29]:





<matplotlib.axes._subplots.AxesSubplot at 0x1a28be18d0>






    

In [16]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "inverseBurial"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[16]:





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In [14]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "newContactWithBurial"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[14]:





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In [13]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "top1"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[13]:





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In [12]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "top20"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[12]:





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In [6]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "single"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[6]:





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In [3]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_new_temp_range/"
simulationType = "newContact"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")
sns.boxplot("Name", "Qw", data=data)


    

    
Out[3]:





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In [15]:

    

data = pd.read_csv("/Users/weilu/Research/data/optimization/single_memory_jan17.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/single_02-20.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newContact_02-20.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/top20_02-20.csv", index_col=0)
data5 = pd.read_csv("/Users/weilu/Research/data/optimization/newContactWithBurial_02-23.csv", index_col=0)
data6 = pd.read_csv("/Users/weilu/Research/data/optimization/filtered_gamma_iter1_02-13.csv", index_col=0)
data7 = pd.read_csv("/Users/weilu/Research/data/optimization/iter2_02-15.csv", index_col=0)
# d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
#               , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newContact"), 
#                data5.assign(Scheme="iter1")
#               ])
d = pd.concat([
#                 data.assign(Scheme="single_memory"), 
                   data2.assign(Scheme="singleMemory"), 
                 data3.assign(Scheme="newContact"), 
#                data4.assign(Scheme="Top20, New Frag"),
               data5.assign(Scheme="newContactWithBurial"),
#                data6.assign(Scheme="filtered_iter1"),
#                data7.assign(Scheme="iter2")
              ])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)


    

    
Out[15]:





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In [39]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_3/"
simulationType = "iter2"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")


    

In [37]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_2/"
simulationType = "filtered_gamma_iter1"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")


    

In [35]:

    

pre = "/Users/weilu/Research/server/feb_2019/iterative_optimization_2/"
simulationType = "iter1"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")


    

In [41]:

    

data = pd.read_csv("/Users/weilu/Research/data/optimization/single_memory_jan17.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/all_simulations_01-31.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newContact_singleFrag_02-01.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/FragOnly_01-23.csv", index_col=0)
data5 = pd.read_csv("/Users/weilu/Research/data/optimization/iter1_02-13.csv", index_col=0)
data6 = pd.read_csv("/Users/weilu/Research/data/optimization/filtered_gamma_iter1_02-13.csv", index_col=0)
data7 = pd.read_csv("/Users/weilu/Research/data/optimization/iter2_02-15.csv", index_col=0)
# d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
#               , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newContact"), 
#                data5.assign(Scheme="iter1")
#               ])
d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
               , data3.assign(Scheme="newContact"), 
               data5.assign(Scheme="iter1"),
               data6.assign(Scheme="filtered_iter1"),
#                data7.assign(Scheme="iter2")
              ])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)


    

    
Out[41]:





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In [27]:

    

data = pd.read_csv("/Users/weilu/Research/data/optimization/single_memory_jan17.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/all_simulations_01-31.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newContact_singleFrag_02-01.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/FragOnly_01-23.csv", index_col=0)
data5 = pd.read_csv("/Users/weilu/Research/data/optimization/native_02-07.csv", index_col=0)
d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
              , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newContact"), 
               data5.assign(Scheme="iter1")
              ])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)


    

    
Out[27]:





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In [6]:

    

data = pd.read_csv("/Users/weilu/Research/data/optimization/single_memory_jan17.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/all_simulations_01-31.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newContact_singleFrag_02-01.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/FragOnly_01-23.csv", index_col=0)
d = pd.concat([data.assign(Scheme="single_memory"), data4.assign(Scheme="No contact")
              , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newContact"),
              ])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)


    

    
Out[6]:





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In [8]:

    

pre = "/Users/weilu/Research/server/jan_2019/iterative_optimization_another_set/"
simulationType = "newContact_singleFrag"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")


    

In [10]:

    

sns.boxplot("Name", "Qw", data=data)


    

    
Out[10]:





<matplotlib.axes._subplots.AxesSubplot at 0x12840ca90>






    

In [11]:

    

pre = "/Users/weilu/Research/server/jan_2019/iterative_optimization_another_set/"
simulationType = "top5"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")


    

In [12]:

    

sns.boxplot("Name", "Qw", data=data)


    

    
Out[12]:





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In [13]:

    

pre = "/Users/weilu/Research/server/jan_2019/iterative_optimization_another_set/"
simulationType = "top5_noeven"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")


    

In [14]:

    

sns.boxplot("Name", "Qw", data=data)


    

    
Out[14]:





<matplotlib.axes._subplots.AxesSubplot at 0x125988358>






    

In [ ]:

    




    

In [5]:

    

pre = "/Users/weilu/Research/server/jan_2019/iterative_optimization_another_set_fragMemory/"
simulationType = "all_simulations"
today = datetime.datetime.today().strftime('%m-%d')
# pdb_list = "1R69, 1UTG, 3ICB, 256BA, 4CPV, 1CCR, 2MHR, 1MBA, 2FHA".split(", ")
pdb_list = "1FC2C, 1ENH, 2GB1, 2CRO, 1CTF, 4ICB".split(", ")
data = get_data(pre, pdb_list, simType=simulationType)
data.reset_index(drop=True).to_csv(f"/Users/weilu/Research/data/optimization/{simulationType}_{today}.csv")


    

In [6]:

    

sns.boxplot("Name", "Qw", data=data)


    

    
Out[6]:





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In [7]:

    

data = pd.read_csv("/Users/weilu/Research/data/optimization/single_memory_jan17.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/all_simulations_01-31.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newFrag_01-23.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/noFrag_single_memory_jan17.csv", index_col=0)
d = pd.concat([data.assign(Scheme="single_memory")
              , data2.assign(Scheme="fragMemory"), data3.assign(Scheme="newFrag"),
              data4.assign(Scheme="noFrag")])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)


    

    
Out[7]:





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In [24]:

    

data = pd.read_csv("/Users/weilu/Research/data/optimization/single_memory_jan17.csv", index_col=0)
data2 = pd.read_csv("/Users/weilu/Research/data/optimization/FragOnly_01-23.csv", index_col=0)
data3 = pd.read_csv("/Users/weilu/Research/data/optimization/newFrag_01-23.csv", index_col=0)
data4 = pd.read_csv("/Users/weilu/Research/data/optimization/noFrag_single_memory_jan17.csv", index_col=0)
d = pd.concat([data.assign(Scheme="single_memory")
              , data2.assign(Scheme="FragOnly"), data3.assign(Scheme="newFrag"),
              data4.assign(Scheme="noFrag")])
sns.boxplot("Name", "Qw", hue="Scheme", data=d)