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 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
from Bio.PDB.Polypeptide import one_to_three
from Bio.PDB.Polypeptide import three_to_one
from Bio.PDB.PDBParser import PDBParser
from pyCodeLib import *
# from small_script.myFunctions import *
sys.path.insert(0, "/Users/weilu/openmmawsem")
from helperFunctions.myFunctions import *
from collections import defaultdict
%matplotlib inline
# plt.rcParams['figure.figsize'] = (10,6.180) #golden ratio
# %matplotlib notebook
%load_ext autoreload
%autoreload 2
In [2]:
plt.rcParams['figure.figsize'] = np.array([16.18033, 10]) #golden ratio
plt.rcParams['figure.facecolor'] = 'w'
plt.rcParams['figure.dpi'] = 100
plt.rcParams.update({'font.size': 22})
In [3]:
from Bio.PDB.PDBParser import PDBParser
from Bio.PDB.Polypeptide import PPBuilder
from Bio.PDB.Polypeptide import three_to_one
def get_inside_or_not_table(pdb_file):
parser = PDBParser(PERMISSIVE=1,QUIET=True)
try:
structure = parser.get_structure('X', pdb_file)
except:
return [0]
inside_or_not_table = []
for res in structure.get_residues():
if res.get_id()[0] != " ":
continue# skip
try:
res["CA"].get_vector()
except:
print(pdb_file, res.get_id())
return [0]
inside_or_not_table.append(int(abs(res["CA"].get_vector()[-1]) < 15))
return inside_or_not_table
def extractTransmembrane(toLocation, location):
x = PDBParser().get_structure("x", location)
class Transmembrane(Select):
def accept_residue(self, residue):
if abs(residue["CA"].get_vector()[-1]) < 15:
return 1
else:
return 0
io = PDBIO()
io.set_structure(x)
io.save(toLocation, Transmembrane())
def getSeqFromPDB(location, considerGap=True):
x = PDBParser().get_structure("x", location)
seq = ""
resseqs = []
preResId = 0
for res in x.get_residues():
resId = res.get_id()[1]
if considerGap and resId != preResId + 1:
seq += " "
resseqs.append(-1)
seq += three_to_one(res.get_resname())
resseqs.append(res.get_id()[1])
preResId = resId
return seq,resseqs
In [4]:
info = pd.read_csv("/Users/weilu/Research/database/membrane_contact_dtabase/for_iter0_training_complete_jun06.csv", index_col=0)
In [5]:
info.shape
Out[5]:
(1561, 3)
In [6]:
a = info.query("InMembraneRatio > 0.2 and InMembraneRatio < 0.8 and Length < 2000").reset_index()
a.to_csv("/Users/weilu/Research/database/relative_k/chosen_jun19.csv")
In [7]:
a.hist("Length", bins=100)
Out[7]:
array([[<matplotlib.axes._subplots.AxesSubplot object at 0x1a255e42e8>]],
dtype=object)
In [8]:
a.shape
Out[8]:
(1116, 4)
In [9]:
a.columns
Out[9]:
Index(['index', 'Protein', 'Length', 'InMembraneRatio'], dtype='object')
In [10]:
chosen = pd.read_csv("/Users/weilu/Research/database/relative_k/chosen_jun19.csv", index_col=0)
parser = PDBParser(PERMISSIVE=1,QUIET=True)
In [5]:
def do(cmd, get=False, show=True):
if get:
out = subprocess.Popen(cmd,stdout=subprocess.PIPE,shell=True).communicate()[0].decode()
if show:
print(out, end="")
return out
else:
return subprocess.Popen(cmd, shell=True).wait()
In [7]:
fromPre = "/Users/weilu/Research/database/hybrid_contact_database/"
toPre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization/"
pdb_list = chosen.Protein.tolist()
pre = toPre
do(f"mkdir -p {pre}")
do(f"mkdir -p {pre}/optimization")
do(f"mkdir -p {pre}/phis")
do(f"mkdir -p {pre}/database/dompdb")
do(f"mkdir -p {pre}/database/S20_seq")
for pdb in pdb_list:
fromLocation = f'{fromPre}/cleaned/{pdb}.pdb'
toLocation = f"{toPre}/database/dompdb/"
cmd = f"cp {fromLocation} {toLocation}"
do(cmd)
# print(cmd)
In [9]:
for pdb in pdb_list:
fromLocation = f'{fromPre}/cleaned/{pdb}.pdb'
# toLocation = f"{toPre}/dompdb/"
# os.system(f"cp {fromLocation} {toLocation}")
try:
structure = parser.get_structure(pdb, fromLocation)
except:
print(fromLocation)
print("cannot get ", pdb)
continue
seq = ""
for res in structure.get_residues():
resName = three_to_one(res.resname)
seq += resName
with open(f"{toPre}/database/S20_seq/{pdb}.seq", "w") as out:
out.write(seq+"\n")
In [10]:
np.random.shuffle(pdb_list)
with open(f"{toPre}/optimization/protein_list", "w") as out:
for pdb in pdb_list:
out.write(pdb+"\n")
In [88]:
with open("/Users/weilu/Research/server/jun_2019/relative_k/optimization/small_protein_list") as f:
names = f.readlines()
In [12]:
In [14]:
In [199]:
l = "/Users/weilu/Research/server/nov_2019/relative_k_optimization_with_membrane/database/dompdb/3b60"
input_pdb_filename = l
structure = parse_pdb(input_pdb_filename)
res_list = get_res_list(structure)
In [207]:
z_m_low = -15
z_m_high = 15
inside_or_not_table = []
for res in res_list:
z_loc = res["CA"].get_coord()[-1]
if z_loc > z_m_low and z_loc < z_m_high:
inside_or_not_table.append(1)
else:
inside_or_not_table.append(0)
rotation_axis=Vector(1,0,0)
degree = 0
radian=math.radians(degree)
translation=(0,0,10)
# Iterate through all atoms and rotate by 90 degress
rotation_matrix = rotaxis2m(radian, rotation_axis)
translation_matrix = np.array(translation, 'f')
for atom in structure.get_atoms():
print(atom.get_coord())
atom.transform(rotation_matrix, translation_matrix)
print(atom.get_coord())
[-22.93099976 7.2579999 -18.86899948]
[-22.93099976 7.2579999 -8.86899948]
[-24.01499939 7.34399986 -19.88800049]
[-24.01499939 7.34399986 -9.88800049]
[-23.52700043 8.08199978 -21.13299942]
[-23.52700043 8.08199978 -11.13299942]
[-22.3579998 8.51500034 -21.18899918]
[-22.3579998 8.51500034 -11.18899918]
[-25.22299957 8.09399986 -19.30699921]
[-25.22299957 8.09399986 -9.30699921]
[-26.43400002 8.10700035 -20.20599937]
[-26.43400002 8.10700035 -10.20599937]
[-27.24500084 7.04799986 -20.5 ]
[-27.24500084 7.04799986 -10.5 ]
[-26.95400047 9.22500038 -20.93499947]
[-26.95400047 9.22500038 -10.93499947]
[-28.23699951 7.4380002 -21.36599922]
[-28.23699951 7.4380002 -11.36599922]
[-28.08099937 8.77099991 -21.65200043]
[-28.08099937 8.77099991 -11.65200043]
[-26.5739994 10.56999969 -21.05699921]
[-26.5739994 10.56999969 -11.05699921]
[-28.8390007 9.61100006 -22.47800064]
[-28.8390007 9.61100006 -12.47800064]
[-27.32900047 11.40799999 -21.87800026]
[-27.32900047 11.40799999 -11.87800026]
[-28.4470005 10.92099953 -22.57799911]
[-28.4470005 10.92099953 -12.57799911]
[-24.36800003 8.09200001 -22.18600082]
[-24.36800003 8.09200001 -12.18600082]
[-23.96999931 8.94299984 -23.31599998]
[-23.96999931 8.94299984 -13.31599998]
[-22.82999992 8.34599972 -24.12000084]
[-22.82999992 8.34599972 -14.12000084]
[-22.6439991 7.1329999 -24.15099907]
[-22.6439991 7.1329999 -14.15099907]
[-23.56900024 10.34200001 -22.83099937]
[-23.56900024 10.34200001 -12.83099937]
[-23.18600082 11.2869997 -23.96500015]
[-23.18600082 11.2869997 -13.96500015]
[-22.77799988 12.65799999 -23.47200012]
[-22.77799988 12.65799999 -13.47200012]
[-21.87599945 12.78600025 -22.64100075]
[-21.87599945 12.78600025 -12.64100075]
[-23.43700027 13.69200039 -23.9829998 ]
[-23.43700027 13.69200039 -13.9829998 ]
[-21.90800095 9.14099979 -24.65299988]
[-21.90800095 9.14099979 -14.65299988]
[-20.76600075 8.55099964 -25.37100029]
[-20.76600075 8.55099964 -15.37100029]
[-20.23800087 7.30900002 -24.63400078]
[-20.23800087 7.30900002 -14.63400078]
[-20.16200066 6.21799994 -25.21299934]
[-20.16200066 6.21799994 -15.21299934]
[-19.60099983 9.54800034 -25.51000023]
[-19.60099983 9.54800034 -15.51000023]
[-19.45100021 10.28899956 -24.29400063]
[-19.45100021 10.28899956 -14.29400063]
[-19.84600067 10.49600029 -26.66799927]
[-19.84600067 10.49600029 -16.66799927]
[-19.88699913 7.47599983 -23.3579998 ]
[-19.88699913 7.47599983 -13.3579998 ]
[-19.37199974 6.36399984 -22.55400085]
[-19.37199974 6.36399984 -12.55400085]
[-20.39299965 5.26200008 -22.73800087]
[-20.39299965 5.26200008 -12.73800087]
[-20.12100029 4.11800003 -23.11400032]
[-20.12100029 4.11800003 -13.11400032]
[-19.34499931 6.7579999 -21.07500076]
[-19.34499931 6.7579999 -11.07500076]
[-18.68300056 8.07800007 -20.80599976]
[-18.68300056 8.07800007 -10.80599976]
[-17.30800056 8.2159996 -20.94499969]
[-17.30800056 8.2159996 -10.94499969]
[-19.43099976 9.18400002 -20.40999985]
[-19.43099976 9.18400002 -10.40999985]
[-16.68199921 9.43400002 -20.69199944]
[-16.68199921 9.43400002 -10.69199944]
[-18.81399918 10.40699959 -20.15500069]
[-18.81399918 10.40699959 -10.15500069]
[-17.43700027 10.53199959 -20.29599953]
[-17.43700027 10.53199959 -10.29599953]
[-21.59700012 5.69199991 -22.46999931]
[-21.59700012 5.69199991 -12.46999931]
[-22.81900024 4.90100002 -22.53300095]
[-22.81900024 4.90100002 -12.53300095]
[-22.95100021 4.19000006 -23.86300087]
[-22.95100021 4.19000006 -13.86300087]
[-23.1079998 2.977 -23.90200043]
[-23.1079998 2.977 -13.90200043]
[-24.04800034 5.79500008 -22.32099915]
[-24.04800034 5.79500008 -12.32099915]
[-25.37299919 5.2329998 -22.86300087]
[-25.37299919 5.2329998 -12.86300087]
[-25.80200005 3.93799996 -22.16500092]
[-25.80200005 3.93799996 -12.16500092]
[-27.12000084 3.46399999 -22.60000038]
[-27.12000084 3.46399999 -12.60000038]
[-27.42200089 3.08400011 -23.84199905]
[-27.42200089 3.08400011 -13.84199905]
[-26.5 3.11400008 -24.79999924]
[-26.5 3.11400008 -14.79999924]
[-28.64999962 2.66899991 -24.12899971]
[-28.64999962 2.66899991 -14.12899971]
[-22.89100075 4.94199991 -24.95400047]
[-22.89100075 4.94199991 -14.95400047]
[-23.02899933 4.34399986 -26.26300049]
[-23.02899933 4.34399986 -16.26300049]
[-21.99399948 3.24499989 -26.48999977]
[-21.99399948 3.24499989 -16.48999977]
[-22.15600014 2.41199994 -27.38299942]
[-22.15600014 2.41199994 -17.38299942]
[-22.91900063 5.41300011 -27.34600067]
[-22.91900063 5.41300011 -17.34600067]
[-23.23399925 4.89300013 -28.74099922]
[-23.23399925 4.89300013 -18.74099922]
[-23.19199944 6.01800013 -29.75900078]
[-23.19199944 6.01800013 -19.75900078]
[-21.97100067 6.82200003 -29.61700058]
[-21.97100067 6.82200003 -19.61700058]
[-21.68499947 7.90799999 -30.33799934]
[-21.68499947 7.90799999 -20.33799934]
[-22.5340004 8.33899975 -31.27000046]
[-22.5340004 8.33899975 -21.27000046]
[-20.55200005 8.56799984 -30.11899948]
[-20.55200005 8.56799984 -20.11899948]
[-20.93499947 3.23000002 -25.68300056]
[-20.93499947 3.23000002 -15.68300056]
[-19.91699982 2.18600011 -25.8220005 ]
[-19.91699982 2.18600011 -15.8220005 ]
[-20.31200027 0.90700001 -25.04800034]
[-20.31200027 0.90700001 -15.04800034]
[-19.98800087 -0.222 -25.45800018]
[-19.98800087 -0.222 -15.45800018]
[-18.55200005 2.71499991 -25.35499954]
[-18.55200005 2.71499991 -15.35499954]
[-17.30999947 1.97099996 -25.86100006]
[-17.30999947 1.97099996 -15.86100006]
[-16.07299995 2.84200001 -25.71100044]
[-16.07299995 2.84200001 -15.71100044]
[-17.1420002 0.66799998 -25.09499931]
[-17.1420002 0.66799998 -15.09499931]
[-21.02700043 1.07299995 -23.93400002]
[-21.02700043 1.07299995 -13.93400002]
[-21.46199989 -0.105 -23.1760006 ]
[-21.46199989 -0.105 -13.1760006 ]
[-22.20599937 -1.14499998 -24.04800034]
[-22.20599937 -1.14499998 -14.04800034]
[-22.09799957 -2.34699988 -23.79700089]
[-22.09799957 -2.34699988 -13.79700089]
[-22.36300087 0.30199999 -21.98900032]
[-22.36300087 0.30199999 -11.98900032]
[-22.76300049 -0.87300003 -21.1060009 ]
[-22.76300049 -0.87300003 -11.1060009 ]
[-21.93700027 -1.62 -20.31100082]
[-21.93700027 -1.62 -10.31100082]
[-24.06599998 -1.46800005 -20.99500084]
[-24.06599998 -1.46800005 -10.99500084]
[-22.63999939 -2.64199996 -19.71999931]
[-22.63999939 -2.64199996 -9.71999931]
[-23.9489994 -2.57299995 -20.12199974]
[-23.9489994 -2.57299995 -10.12199974]
[-25.3220005 -1.17400002 -21.5510006 ]
[-25.3220005 -1.17400002 -11.5510006 ]
[-25.03800011 -3.39100003 -19.79400063]
[-25.03800011 -3.39100003 -9.79400063]
[-26.40800095 -1.99199998 -21.22400093]
[-26.40800095 -1.99199998 -11.22400093]
[-26.25600052 -3.08500004 -20.35400009]
[-26.25600052 -3.08500004 -10.35400009]
[-22.96899986 -0.70200002 -25.07600021]
[-22.96899986 -0.70200002 -15.07600021]
[-23.68000031 -1.67499995 -25.90800095]
[-23.68000031 -1.67499995 -15.90800095]
[-22.77000046 -2.76300001 -26.45800018]
[-22.77000046 -2.76300001 -16.45800018]
[-23.10400009 -3.94400001 -26.40500069]
[-23.10400009 -3.94400001 -16.40500069]
[-24.28199959 -0.81 -27.0170002 ]
[-24.28199959 -0.81 -17.0170002 ]
[-24.59399986 0.44999999 -26.31200027]
[-24.59399986 0.44999999 -16.31200027]
[-23.33799934 0.66900003 -25.4810009 ]
[-23.33799934 0.66900003 -15.4810009 ]
[-21.62199974 -2.35899997 -26.98600006]
[-21.62199974 -2.35899997 -16.98600006]
[-20.6779995 -3.30500007 -27.55200005]
[-20.6779995 -3.30500007 -17.55200005]
[-19.93600082 -4.06500006 -26.4640007 ]
[-19.93600082 -4.06500006 -16.4640007 ]
[-19.29000092 -5.0710001 -26.75 ]
[-19.29000092 -5.0710001 -16.75 ]
[-19.64699936 -2.61100006 -28.43600082]
[-19.64699936 -2.61100006 -18.43600082]
[-18.90299988 -1.69000006 -27.63500023]
[-18.90299988 -1.69000006 -17.63500023]
[-20.32600021 -1.86300004 -29.57299995]
[-20.32600021 -1.86300004 -19.57299995]
[-20.00099945 -3.57800007 -25.22500038]
[-20.00099945 -3.57800007 -15.22500038]
[-19.33799934 -4.28000021 -24.12100029]
[-19.33799934 -4.28000021 -14.12100029]
[-20.31299973 -5.27600002 -23.49900055]
[-20.31299973 -5.27600002 -13.49900055]
[-19.9090004 -6.329 -22.98800087]
[-19.9090004 -6.329 -12.98800087]
[-18.87899971 -3.3269999 -23. ]
[-18.87899971 -3.3269999 -13. ]
[-17.95000076 -2.25 -23.56699944]
[-17.95000076 -2.25 -13.56699944]
[-18.15099907 -4.11999989 -21.92499924]
[-18.15099907 -4.11999989 -11.92499924]
[-16.49099922 -2.60700011 -23.77799988]
[-16.49099922 -2.60700011 -13.77799988]
[-21.59799957 -4.92600012 -23.55500031]
[-21.59799957 -4.92600012 -13.55500031]
[-22.67700005 -5.74599981 -23.00799942]
[-22.67700005 -5.74599981 -13.00799942]
[-22.4829998 -7.24700022 -23.25099945]
[-22.4829998 -7.24700022 -13.25099945]
[-22.29700089 -8.00399971 -22.3010006 ]
[-22.29700089 -8.00399971 -12.3010006 ]
[-24.02599907 -5.28100014 -23.5720005 ]
[-24.02599907 -5.28100014 -13.5720005 ]
[-22.53100014 -7.69799995 -24.52199936]
[-22.53100014 -7.69799995 -14.52199936]
[-22.34600067 -9.12800026 -24.8029995 ]
[-22.34600067 -9.12800026 -14.8029995 ]
[-21.1420002 -9.77499962 -24.09000015]
[-21.1420002 -9.77499962 -14.09000015]
[-21.01600075 -11.00199986 -24.03700066]
[-21.01600075 -11.00199986 -14.03700066]
[-22.20599937 -9.14799976 -26.3239994 ]
[-22.20599937 -9.14799976 -16.3239994 ]
[-23.15500069 -8.0710001 -26.73900032]
[-23.15500069 -8.0710001 -16.73900032]
[-22.81500053 -6.96099997 -25.77099991]
[-22.81500053 -6.96099997 -15.77099991]
[-20.26499939 -8.95100021 -23.53000069]
[-20.26499939 -8.95100021 -13.53000069]
[-19.09700012 -9.47000027 -22.83600044]
[-19.09700012 -9.47000027 -12.83600044]
[-19.11400032 -9.21500015 -21.33099937]
[-19.11400032 -9.21500015 -11.33099937]
[-18.125 -9.51500034 -20.65999985]
[-18.125 -9.51500034 -10.65999985]
[-17.82799911 -8.85900021 -23.42900085]
[-17.82799911 -8.85900021 -13.42900085]
[-17.62999916 -9.17399979 -24.88599968]
[-17.62999916 -9.17399979 -14.88599968]
[-17.56200027 -10.48999977 -25.32600021]
[-17.56200027 -10.48999977 -15.32600021]
[-17.49399948 -8.15100002 -25.81800079]
[-17.49399948 -8.15100002 -15.81800079]
[-17.36300087 -10.78499985 -26.67300034]
[-17.36300087 -10.78499985 -16.67300034]
[-17.29299927 -8.44099998 -27.16699982]
[-17.29299927 -8.44099998 -17.16699982]
[-17.22699928 -9.76000023 -27.59000015]
[-17.22699928 -9.76000023 -17.59000015]
[-20.22299957 -8.68200016 -20.80500031]
[-20.22299957 -8.68200016 -10.80500031]
[-20.35099983 -8.36600018 -19.36400032]
[-20.35099983 -8.36600018 -9.36400032]
[-20.1439991 -9.52000046 -18.37000084]
[-20.1439991 -9.52000046 -8.37000084]
[-19.92200089 -9.28100014 -17.18000031]
[-19.92200089 -9.28100014 -7.18000031]
[-21.70199966 -7.6880002 -19.08200073]
[-21.70199966 -7.6880002 -9.08200073]
[-22.9260006 -8.54599953 -19.35099983]
[-22.9260006 -8.54599953 -9.35099983]
[-24.18899918 -7.71999979 -19.18300056]
[-24.18899918 -7.71999979 -9.18300056]
[-25.44799995 -8.52600002 -19.45199966]
[-25.44799995 -8.52600002 -9.45199966]
[-26.67300034 -7.67500019 -19.34199905]
[-26.67300034 -7.67500019 -9.34199905]
[-20.22200012 -10.76200008 -18.85099983]
[-20.22200012 -10.76200008 -8.85099983]
[-20.00799942 -11.93299961 -18.00099945]
[-20.00799942 -11.93299961 -8.00099945]
[-18.59199905 -11.87899971 -17.3939991 ]
[-18.59199905 -11.87899971 -7.3939991 ]
[-18.33399963 -12.41300011 -16.31200027]
[-18.33399963 -12.41300011 -6.31200027]
[-20.18499947 -13.20600033 -18.82600021]
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[ 18.06299973 -7.90700006 -82.05699921]
[ 18.06299973 -7.90700006 -72.05699921]
[ 17.41600037 -10.20699978 -83.91699982]
[ 17.41600037 -10.20699978 -73.91699982]
[ 17.67900085 -9.85900021 -85.38400269]
[ 17.67900085 -9.85900021 -75.38400269]
[ 18.73999977 -8.78600025 -85.56700134]
[ 18.73999977 -8.78600025 -75.56700134]
[ 19.93799973 -9.11499977 -85.44300079]
[ 19.93799973 -9.11499977 -75.44300079]
[ 18.38699913 -7.6170001 -85.8259964 ]
[ 18.38699913 -7.6170001 -75.8259964 ]
[ 19.98399925 -8.05900002 -83.22699738]
[ 19.98399925 -8.05900002 -73.22699738]
[ 20.3390007 -6.64400005 -83.08300018]
[ 20.3390007 -6.64400005 -73.08300018]
[ 20.36899948 -6.01499987 -84.47000122]
[ 20.36899948 -6.01499987 -74.47000122]
[ 21.26399994 -6.30800009 -85.26200104]
[ 21.26399994 -6.30800009 -75.26200104]
[ 21.72900009 -6.47599983 -82.47399902]
[ 21.72900009 -6.47599983 -72.47399902]
[ 22.03800011 -7.35500002 -81.28900146]
[ 22.03800011 -7.35500002 -71.28900146]
[ 23.39800072 -6.98600006 -80.73200226]
[ 23.39800072 -6.98600006 -70.73200226]
[ 23.99200058 -8.0880003 -79.98699951]
[ 23.99200058 -8.0880003 -69.98699951]
[ 25.22699928 -8.07499981 -79.49700165]
[ 25.22699928 -8.07499981 -69.49700165]
[ 26.00200081 -7.01100016 -79.66999817]
[ 26.00200081 -7.01100016 -69.66999817]
[ 25.69400024 -9.13300037 -78.84799957]
[ 25.69400024 -9.13300037 -68.84799957]
[ 19.41600037 -5.1420002 -84.77600098]
[ 19.41600037 -5.1420002 -74.77600098]
[ 19.43400002 -4.53399992 -86.09300232]
[ 19.43400002 -4.53399992 -76.09300232]
[ 18.56299973 -3.30900002 -86.2440033 ]
[ 18.56299973 -3.30900002 -76.2440033 ]
[ 17.74399948 -3.01099992 -85.37799835]
[ 17.74399948 -3.01099992 -75.37799835]
[ 18.75300026 -2.59100008 -87.34600067]
[ 18.75300026 -2.59100008 -77.34600067]
[ 17.97200012 -1.39499998 -87.6289978 ]
[ 17.97200012 -1.39499998 -77.6289978 ]
[ 16.56299973 -1.82000005 -87.98200226]
[ 16.56299973 -1.82000005 -77.98200226]
[ 16.33799934 -2.96199989 -88.38200378]
[ 16.33799934 -2.96199989 -78.38200378]
[ 18.53499985 -0.61900002 -88.83399963]
[ 18.53499985 -0.61900002 -78.83399963]
[ 19.88100052 -0.219 -88.55999756]
[ 19.88100052 -0.219 -78.55999756]
[ 17.68799973 0.616 -89.12000275]
[ 17.68799973 0.616 -79.12000275]
[ 15.61600018 -0.90100002 -87.82900238]
[ 15.61600018 -0.90100002 -77.82900238]
[ 14.23400021 -1.18299997 -88.17199707]
[ 14.23400021 -1.18299997 -78.17199707]
[ 14.28600025 -1.90100002 -89.51699829]
[ 14.28600025 -1.90100002 -79.51699829]
[ 13.52600002 -2.83800006 -89.78600311]
[ 13.52600002 -2.83800006 -79.78600311]
[ 13.46000004 0.13 -88.3030014 ]
[ 13.46000004 0.13 -78.3030014 ]
[ 1.20979996e+01 -2.70000007e-02 -8.88960037e+01]
[ 1.20979996e+01 -2.70000007e-02 -7.88960037e+01]
[ 11.15299988 -0.88099998 -88.3710022 ]
[ 11.15299988 -0.88099998 -78.3710022 ]
[ 11.51900005 0.55500001 -89.97399902]
[ 11.51900005 0.55500001 -79.97399902]
[ 10.05300045 -0.81900001 -89.09899902]
[ 10.05300045 -0.81900001 -79.09899902]
[ 1.02500000e+01 4.39999998e-02 -9.00790024e+01]
[ 1.02500000e+01 4.39999998e-02 -8.00790024e+01]
[ 15.23499966 -1.46000004 -90.33499908]
[ 15.23499966 -1.46000004 -80.33499908]
[ 15.45600033 -1.99399996 -91.66799927]
[ 15.45600033 -1.99399996 -81.66799927]
[ 16.00699997 -3.42600012 -91.68199921]
[ 16.00699997 -3.42600012 -81.68199921]
[ 15.3210001 -4.34899998 -92.11699677]
[ 15.3210001 -4.34899998 -82.11699677]
[ 16.40500069 -1.06200004 -92.4240036 ]
[ 16.40500069 -1.06200004 -82.4240036 ]
[ 16.39900017 -1.34099996 -93.80999756]
[ 16.39900017 -1.34099996 -83.80999756]
[ 17.24099922 -3.60400009 -91.20800018]
[ 17.24099922 -3.60400009 -81.20800018]
[ 17.88800049 -4.921 -91.18699646]
[ 17.88800049 -4.921 -81.18699646]
[ 16.95599937 -5.99900007 -90.65499878]
[ 16.95599937 -5.99900007 -80.65499878]
[ 16.73800087 -7.02699995 -91.29699707]
[ 16.73800087 -7.02699995 -81.29699707]
[ 19.13699913 -4.89699984 -90.30699921]
[ 19.13699913 -4.89699984 -80.30699921]
[ 20.0510006 -3.71199989 -90.52999878]
[ 20.0510006 -3.71199989 -80.52999878]
[ 21.28499985 -3.77399993 -89.65200043]
[ 21.28499985 -3.77399993 -79.65200043]
[ 22.13699913 -4.65600014 -89.88300323]
[ 22.13699913 -4.65600014 -79.88300323]
[ 21.39500046 -2.94499993 -88.72399902]
[ 21.39500046 -2.94499993 -78.72399902]
[ 16.43400002 -5.75600004 -89.45899963]
[ 16.43400002 -5.75600004 -79.45899963]
[ 15.51399994 -6.66900015 -88.79799652]
[ 15.51399994 -6.66900015 -78.79799652]
[ 14.37199974 -7.02600002 -89.73300171]
[ 14.37199974 -7.02600002 -79.73300171]
[ 14.1789999 -8.19499969 -90.08999634]
[ 14.1789999 -8.19499969 -80.08999634]
[ 14.94699955 -6.00600004 -87.54199982]
[ 14.94699955 -6.00600004 -77.54199982]
[ 15.84700012 -5.91800022 -86.31300354]
[ 15.84700012 -5.91800022 -76.31300354]
[ 15.45199966 -4.73699999 -85.45200348]
[ 15.45199966 -4.73699999 -75.45200348]
[ 15.73200035 -7.20699978 -85.53500366]
[ 15.73200035 -7.20699978 -75.53500366]
[ 13.61800003 -6.00400019 -90.12200165]
[ 13.61800003 -6.00400019 -80.12200165]
[ 12.48499966 -6.18499994 -91.01499939]
[ 12.48499966 -6.18499994 -81.01499939]
[ 12.86499977 -7.11800003 -92.15499878]
[ 12.86499977 -7.11800003 -82.15499878]
[ 12.23799992 -8.15699959 -92.36199951]
[ 12.23799992 -8.15699959 -82.36199951]
[ 12.04800034 -4.83500004 -91.58499908]
[ 12.04800034 -4.83500004 -81.58499908]
[ 10.54199982 -4.58500004 -91.54100037]
[ 10.54199982 -4.58500004 -81.54100037]
[ 9.80099964 -5.68400002 -92.28099823]
[ 9.80099964 -5.68400002 -82.28099823]
[ 10.10299969 -4.54400015 -90.09400177]
[ 10.10299969 -4.54400015 -80.09400177]
[ 13.90799999 -6.73500013 -92.8809967 ]
[ 13.90799999 -6.73500013 -82.8809967 ]
[ 14.39999962 -7.50500011 -94.01599884]
[ 14.39999962 -7.50500011 -84.01599884]
[ 14.76399994 -8.93700027 -93.64499664]
[ 14.76399994 -8.93700027 -83.64499664]
[ 14.4460001 -9.8739996 -94.3730011]
[ 14.4460001 -9.8739996 -84.3730011]
[ 15.6079998 -6.8039999 -94.625 ]
[ 15.6079998 -6.8039999 -84.625 ]
[ 15.43000031 -9.10299969 -92.50700378]
[ 15.43000031 -9.10299969 -82.50700378]
[ 15.8579998 -10.42300034 -92.06099701]
[ 15.8579998 -10.42300034 -82.06099701]
[ 14.72399998 -11.42300034 -91.81800079]
[ 14.72399998 -11.42300034 -81.81800079]
[ 14.94699955 -12.63399982 -91.84899902]
[ 14.94699955 -12.63399982 -81.84899902]
[ 16.72200012 -10.27999973 -90.80599976]
[ 16.72200012 -10.27999973 -80.80599976]
[ 17.24799919 -11.5909996 -90.25800323]
[ 17.24799919 -11.5909996 -80.25800323]
[ 18.4090004 -11.3920002 -89.30699921]
[ 18.4090004 -11.3920002 -79.30699921]
[ 18.3939991 -10.48700047 -88.47100067]
[ 18.3939991 -10.48700047 -78.47100067]
[ 19.42000008 -12.24499989 -89.41999817]
[ 19.42000008 -12.24499989 -79.41999817]
[ 13.51399994 -10.92199993 -91.58200073]
[ 13.51399994 -10.92199993 -81.58200073]
[ 12.35299969 -11.7869997 -91.34799957]
[ 12.35299969 -11.7869997 -81.34799957]
[ 12.53600025 -12.75699997 -90.19499969]
[ 12.53600025 -12.75699997 -80.19499969]
[ 12.17700005 -13.93400002 -90.28800201]
[ 12.17700005 -13.93400002 -80.28800201]
[ 12.01299953 -12.56599998 -92.61599731]
[ 12.01299953 -12.56599998 -82.61599731]
[ 11.42000008 -11.71500015 -93.68800354]
[ 11.42000008 -11.71500015 -83.68800354]
[ 10.25500011 -11.00300026 -93.5039978 ]
[ 10.25500011 -11.00300026 -83.5039978 ]
[ 11.85099983 -11.41800022 -94.93699646]
[ 11.85099983 -11.41800022 -84.93699646]
[ 9.99300003 -10.30200005 -94.59300232]
[ 9.99300003 -10.30200005 -84.59300232]
[ 10.94799995 -10.5369997 -95.47699738]
[ 10.94799995 -10.5369997 -85.47699738]
[ 13.09799957 -12.24100018 -89.10600281]
[ 13.09799957 -12.24100018 -79.10600281]
[ 13.34200001 -13.05200005 -87.93099976]
[ 13.34200001 -13.05200005 -77.93099976]
[ 12.61600018 -12.55799961 -86.6989975 ]
[ 12.61600018 -12.55799961 -76.6989975 ]
[ 13.08300018 -11.65400028 -86.0059967 ]
[ 13.08300018 -11.65400028 -76.0059967 ]
[ 11.47099972 -13.17800045 -86.44000244]
[ 11.47099972 -13.17800045 -76.44000244]
[ 10.61600018 -12.88099957 -85.30400085]
[ 10.61600018 -12.88099957 -75.30400085]
[ 10.33399963 -11.37699986 -85.03600311]
[ 10.33399963 -11.37699986 -75.03600311]
[ 9.25399971 -11.04300022 -84.55200195]
[ 9.25399971 -11.04300022 -74.55200195]
[ 11.10700035 -13.7159996 -84.05000305]
[ 11.10700035 -13.7159996 -74.05000305]
[ 12.56700039 -13.44799995 -83.7539978 ]
[ 12.56700039 -13.44799995 -73.7539978 ]
[ 10.21899986 -13.4659996 -82.85199738]
[ 10.21899986 -13.4659996 -72.85199738]
[ 11.23700047 -10.45899963 -85.39399719]
[ 11.23700047 -10.45899963 -75.39399719]
[ 10.94400024 -9.02200031 -85.23000336]
[ 10.94400024 -9.02200031 -75.23000336]
[ 9.88799953 -8.72099972 -86.28800201]
[ 9.88799953 -8.72099972 -76.28800201]
[ 8.79399967 -8.24400043 -85.98600006]
[ 8.79399967 -8.24400043 -75.98600006]
[ 12.1789999 -8.14099979 -85.4980011 ]
[ 12.1789999 -8.14099979 -75.4980011 ]
[ 11.87699986 -6.64400005 -85.62599945]
[ 11.87699986 -6.64400005 -75.62599945]
[ 11.1960001 -6.13100004 -86.73699951]
[ 11.1960001 -6.13100004 -76.73699951]
[ 12.26200008 -5.74399996 -84.6289978 ]
[ 12.26200008 -5.74399996 -74.6289978 ]
[ 10.9090004 -4.76599979 -86.84899902]
[ 10.9090004 -4.76599979 -76.84899902]
[ 11.97999954 -4.37699986 -84.73400116]
[ 11.97999954 -4.37699986 -74.73400116]
[ 11.30300045 -3.89599991 -85.84600067]
[ 11.30300045 -3.89599991 -75.84600067]
[ 11.02099991 -2.55200005 -85.95200348]
[ 11.02099991 -2.55200005 -75.95200348]
[ 10.25 -8.9989996 -87.53600311]
[ 10.25 -8.9989996 -77.53600311]
[ 9.36400032 -8.80500031 -88.67299652]
[ 9.36400032 -8.80500031 -78.67299652]
[ 8. -9.3760004 -88.32499695]
[ 8. -9.3760004 -78.32499695]
[ 6.97200012 -8.72299957 -88.51699829]
[ 6.97200012 -8.72299957 -78.51699829]
[ 9.92800045 -9.52200031 -89.89299774]
[ 9.92800045 -9.52200031 -79.89299774]
[ 8.00399971 -10.5909996 -87.78900146]
[ 8.00399971 -10.5909996 -77.78900146]
[ 6.76800013 -11.26200008 -87.42299652]
[ 6.76800013 -11.26200008 -77.42299652]
[ 5.91699982 -10.29899979 -86.59899902]
[ 5.91699982 -10.29899979 -76.59899902]
[ 4.76599979 -10.01900005 -86.93900299]
[ 4.76599979 -10.01900005 -76.93900299]
[ 7.09200001 -12.52799988 -86.62200165]
[ 7.09200001 -12.52799988 -76.62200165]
[ 6.13700008 -13.69499969 -86.84200287]
[ 6.13700008 -13.69499969 -76.84200287]
[ 4.796 -13.50399971 -86.16100311]
[ 4.796 -13.50399971 -76.16100311]
[ 4.71899986 -13.37800026 -84.93900299]
[ 4.71899986 -13.37800026 -74.93900299]
[ 3.72900009 -13.48600006 -86.95300293]
[ 3.72900009 -13.48600006 -76.95300293]
[ 6.5 -9.77600002 -85.52700043]
[ 6.5 -9.77600002 -75.52700043]
[ 5.78299999 -8.84300041 -84.67099762]
[ 5.78299999 -8.84300041 -74.67099762]
[ 5.35900021 -7.59600019 -85.4280014 ]
[ 5.35900021 -7.59600019 -75.4280014 ]
[ 4.2670002 -7.07299995 -85.20300293]
[ 4.2670002 -7.07299995 -75.20300293]
[ 6.65700006 -8.44900036 -83.48699951]
[ 6.65700006 -8.44900036 -73.48699951]
[ 7.08799982 -9.64700031 -82.64600372]
[ 7.08799982 -9.64700031 -72.64600372]
[ 8.13500023 -9.2159996 -81.63600159]
[ 8.13500023 -9.2159996 -71.63600159]
[ 5.87300014 -10.25199986 -81.95800018]
[ 5.87300014 -10.25199986 -71.95800018]
[ 6.21299982 -7.1170001 -86.3259964 ]
[ 6.21299982 -7.1170001 -76.3259964 ]
[ 5.88500023 -5.92000008 -87.08899689]
[ 5.88500023 -5.92000008 -77.08899689]
[ 4.80000019 -6.20900011 -88.10900116]
[ 4.80000019 -6.20900011 -78.10900116]
[ 4.24499989 -5.29199982 -88.71199799]
[ 4.24499989 -5.29199982 -78.71199799]
[ 7.1170001 -5.34399986 -87.79100037]
[ 7.1170001 -5.34399986 -77.79100037]
[ 6.91900015 -3.94499993 -88.28500366]
[ 6.91900015 -3.94499993 -78.28500366]
[ 6.34200001 -2.96000004 -87.51000214]
[ 6.34200001 -2.96000004 -77.51000214]
[ 7.2329998 -3.35599995 -89.46299744]
[ 7.2329998 -3.35599995 -79.46299744]
[ 6.3119998 -1.829 -88.18900299]
[ 6.3119998 -1.829 -78.18900299]
[ 6.84700012 -2.04099989 -89.3769989 ]
[ 6.84700012 -2.04099989 -79.3769989 ]
[ 4.51000023 -7.48999977 -88.31300354]
[ 4.51000023 -7.48999977 -78.31300354]
[ 3.45499992 -7.88500023 -89.23699951]
[ 3.45499992 -7.88500023 -79.23699951]
[ 2.20000005 -7.80900002 -88.3809967 ]
[ 2.20000005 -7.80900002 -78.3809967 ]
[ 1.25199997 -7.08300018 -88.69499969]
[ 1.25199997 -7.08300018 -78.69499969]
[ 3.671 -9.32199955 -89.72699738]
[ 3.671 -9.32199955 -79.72699738]
[ 2.76200008 -9.76399994 -90.8809967 ]
[ 2.76200008 -9.76399994 -80.8809967 ]
[ 1.28199995 -9.82199955 -90.49700165]
[ 1.28199995 -9.82199955 -80.49700165]
[ 0.41999999 -10.30000019 -91.66300201]
[ 0.41999999 -10.30000019 -81.66300201]
[ -1.04100001 -10.2130003 -91.37200165]
[ -1.04100001 -10.2130003 -81.37200165]
[ 2.22000003 -8.55599976 -87.28099823]
[ 2.22000003 -8.55599976 -77.28099823]
[ 1.10699999 -8.58300018 -86.34100342]
[ 1.10699999 -8.58300018 -76.34100342]
[ 0.704 -7.14799976 -86.02799988]
[ 0.704 -7.14799976 -76.02799988]
[ -0.43000001 -6.87400007 -85.6289978 ]
[ -0.43000001 -6.87400007 -75.6289978 ]
[ 1.53600001 -9.28600025 -85.0530014 ]
[ 1.53600001 -9.28600025 -75.0530014 ]
[ 1.94400001 -10.7329998 -85.24900055]
[ 1.94400001 -10.7329998 -75.24900055]
[ 0.59500003 -11.71399975 -85.9240036 ]
[ 0.59500003 -11.71399975 -75.9240036 ]
[ -0.338 -12.04100037 -84.44100189]
[ -0.338 -12.04100037 -74.44100189]
[ 1.65999997 -6.24499989 -86.22399902]
[ 1.65999997 -6.24499989 -76.22399902]
[ 1.495 -4.81699991 -85.98300171]
[ 1.495 -4.81699991 -75.98300171]
[ 7.80000016e-02 -4.32600021e+00 -8.62620010e+01]
[ 0.078 -4.32600021 -76.26200104]
[ -0.46200001 -3.5150001 -85.50800323]
[ -0.46200001 -3.5150001 -75.50800323]
[ 2.48600006 -4.03999996 -86.85399628]
[ 2.48600006 -4.03999996 -76.85399628]
[ 2.99699998 -2.7650001 -86.22100067]
[ 2.99699998 -2.7650001 -76.22100067]
[ 1.87899995 -1.83800006 -85.80899811]
[ 1.87899995 -1.83800006 -75.80899811]
[ 1.10599995 -1.37199998 -86.64700317]
[ 1.10599995 -1.37199998 -76.64700317]
[ 1.77999997 -1.56900001 -84.51300049]
[ 1.77999997 -1.56900001 -74.51300049]
[ -0.51899999 -4.82600021 -87.33899689]
[ -0.51899999 -4.82600021 -77.33899689]
[ -1.87100005 -4.42299986 -87.72100067]
[ -1.87100005 -4.42299986 -77.72100067]
[ -2.70499992 -5.60300016 -88.21900177]
[ -2.70499992 -5.60300016 -78.21900177]
[ -2.579 -6.71400023 -87.70800018]
[ -2.579 -6.71400023 -77.70800018]
[ -1.78299999 -3.32999992 -88.78800201]
[ -1.78299999 -3.32999992 -78.78800201]
[ -0.62 -3.49799991 -89.72100067]
[ -0.62 -3.49799991 -79.72100067]
[ -0.67400002 -4.40899992 -90.76899719]
[ -0.67400002 -4.40899992 -80.76899719]
[ 0.55199999 -2.77099991 -89.52300262]
[ 0.55199999 -2.77099991 -79.52300262]
[ 0.42300001 -4.59899998 -91.60500336]
[ 0.42300001 -4.59899998 -81.60500336]
[ 1.653 -2.954 -90.35299683]
[ 1.653 -2.954 -80.35299683]
[ 1.58899999 -3.87100005 -91.39600372]
[ 1.58899999 -3.87100005 -81.39600372]
[ -3.56299996 -5.35900021 -89.20800018]
[ -3.56299996 -5.35900021 -79.20800018]
[ -4.39400005 -6.42600012 -89.74299622]
[ -4.39400005 -6.42600012 -79.74299622]
[ -5.88100004 -6.1170001 -89.73999786]
[ -5.88100004 -6.1170001 -79.73999786]
[ -6.64099979 -6.84800005 -89.06999969]
[ -6.64099979 -6.84800005 -79.06999969]
In [212]:
[60] * 6
Out[212]:
[60, 60, 60, 60, 60, 60]
In [202]:
count = 0
# res_list = get_res_list(structure)
for i, res in enumerate(res_list):
z_loc = res["CA"].get_coord()[-1]
if z_loc > z_m_low and z_loc < z_m_high:
is_inside = 1
else:
is_inside = 0
if is_inside == inside_or_not_table[i]:
count += 1
print(count, count/len(inside_or_not_table))
1144 1.0
In [28]:
pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_with_burial_and_membrane"
phi_pre = "phi_relative_k_with_membrane_well"
with open(f"{pre}/optimization/protein_list") as f:
names = f.readlines()
names = [i.strip() for i in names]
In [29]:
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization/phis"
name = names[0]
cutoff = 1.0
decoy = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
# value_list, value_sum_list = get_value_array(decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
In [120]:
def get_relative_k_data(gamma, decoy, decoyQ, native):
# gamma = 1
limit =30
energy = [a[0]+(a[1]+a[2])*gamma for a in decoy]
# z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
z_m = np.arange(-limit, limit, 1)
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
# d = d.sort_values("z_m").reset_index()
native_energy =native[0] + (native[2]+native[1])*gamma
d["native"] = native_energy
d["z"] = native_energy/d["energy"]
d["z"] = (d["energy"] - native_energy)/d["energy"].std()
# d = d.query("z_m != 0").reset_index(drop=True)
# d = d.query("abs(z_m) >= 5").reset_index(drop=True)
# dz = d["z"].tolist()
return d
def get_value_3(gamma, decoy, decoyQ, native, cutoff=0):
d = get_relative_k_data(gamma, decoy, decoyQ, native)
# dz = d["z"].tolist()
value = ( ((d["z"] >= cutoff)) ).sum()/len(d)
value_sum = ((d["z"]) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
return value, value_sum
def get_value_array_3(gamma_list, **kwargs):
# gamma_list = np.linspace(1,15, num=100)
value_list = []
value_sum_list = []
for gamma in gamma_list:
value, value_sum = get_value_3(gamma, **kwargs)
# value, value_sum = get_value(gamma, **kwargs)
# print(gamma, value)
value_list.append(value)
value_sum_list.append(value_sum)
return np.array(value_list), np.array(value_sum_list)
In [104]:
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_with_burial_and_membrane"
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/phis"
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/back_phis/"
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization/phis"
gamma_list = np.linspace(0,3, num=50)
cutoff = 0
all_value_list = []
all_value_sum_list = []
cc = 0
for i, name in enumerate(names):
cc += 1
if i % 100 == 20:
print(i)
break
decoy = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
one_value_list, one_value_sum_list = get_value_array_3(gamma_list, decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
all_value_list.append(one_value_list)
# all_value_sum_list.append(one_value_sum_list)
20
In [109]:
plt.rcParams['figure.figsize'] = 0.5*np.array([16.18033, 10]) #golden ratio
plt.rcParams['figure.facecolor'] = 'w'
plt.rcParams['figure.dpi'] = 100
plt.rcParams.update({'font.size': 22})
a_3 = pd.DataFrame(all_value_list).sum(axis=0)/20
plt.plot(gamma_list, a_3)
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that E_decoy > E_native")
plt.ylim((0,1))
plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
In [126]:
def get_relative_k_data_alpha(gamma, decoy, decoyQ, native):
# gamma = 1
limit =30
energy = [a[0]*(1-gamma)+(a[1]+a[2])*gamma for a in decoy]
# z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
z_m = np.arange(-limit, limit, 1)
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
# d = d.sort_values("z_m").reset_index()
native_energy =native[0]*(1-gamma) + (native[2]+native[1])*gamma
d["native"] = native_energy
d["z"] = native_energy/d["energy"]
d["z"] = (d["energy"] - native_energy)/d["energy"].std()
# d = d.query("z_m != 0").reset_index(drop=True)
# d = d.query("abs(z_m) >= 5").reset_index(drop=True)
# dz = d["z"].tolist()
return d
# relative k =1
name = names[1]
decoy = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
d = get_relative_k_data_alpha(1, decoy=decoy, decoyQ=decoyQ, native=native)
d["abs_z_m"] = abs(d["z_m"])
d.plot.scatter("abs_z_m", "energy")
Out[126]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a2a0db390>
In [128]:
def get_relative_k_data_alpha(gamma, decoy, decoyQ, native):
# gamma = 1
limit =30
energy = [a[0]*(1-gamma)+(a[1]+a[2])*gamma for a in decoy]
# z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
z_m = np.arange(-limit, limit, 1)
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
# d = d.sort_values("z_m").reset_index()
native_energy =native[0]*(1-gamma) + (native[2]+native[1])*gamma
d["native"] = native_energy
d["z"] = native_energy/d["energy"]
d["z"] = (d["energy"] - native_energy)/d["energy"].std()
# d = d.query("z_m != 0").reset_index(drop=True)
# d = d.query("abs(z_m) >= 5").reset_index(drop=True)
# dz = d["z"].tolist()
return d
# relative k =1
name = names[1]
decoy = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
d = get_relative_k_data_alpha(1, decoy=decoy, decoyQ=decoyQ, native=native)
d["abs_z_m"] = abs(d["z_m"])
d.plot.scatter("abs_z_m", "energy")
Out[128]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a29d24748>
In [122]:
# relative k = 2
name = names[1]
decoy = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
d = get_relative_k_data(2, decoy=decoy, decoyQ=decoyQ, native=native)
d["abs_z_m"] = abs(d["z_m"])
d.plot.scatter("abs_z_m", "energy")
Out[122]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a25e6c4e0>
In [124]:
# relative k = 2
relative_k = 100
name = names[1]
decoy = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
d = get_relative_k_data(relative_k, decoy=decoy, decoyQ=decoyQ, native=native)
d["abs_z_m"] = abs(d["z_m"])
d.plot.scatter("abs_z_m", "energy")
Out[124]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a25e4f4e0>
In [117]:
d["abs_z_m"] = abs(d["z_m"])
d.plot.scatter("abs_z_m", "energy")
Out[117]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a2611f4a8>
In [115]:
d.plot.scatter("abs_z_m", "energy")
Out[115]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a290dcd30>
In [111]:
d.plot("z_m", "energy")
Out[111]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a27d64b38>
In [118]:
name = names[1]
decoy = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phis/{phi_pre}_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
d = get_relative_k_data(1, decoy=decoy, decoyQ=decoyQ, native=native)
d
Out[118]:
z_m
energy
Q
native
z
0
-30.0
-943.8827
0.0000
-1075.4507
3.150069
1
-29.0
-947.1971
0.0001
-1075.4507
3.070714
2
-28.0
-952.8465
0.0001
-1075.4507
2.935453
3
-27.0
-964.8886
0.0002
-1075.4507
2.647135
4
-26.0
-962.4638
0.0002
-1075.4507
2.705191
5
-25.0
-966.6158
0.0003
-1075.4507
2.605781
6
-24.0
-990.3614
0.0005
-1075.4507
2.037252
7
-23.0
-996.6935
0.0008
-1075.4507
1.885645
8
-22.0
-998.7021
0.0011
-1075.4507
1.837555
9
-21.0
-1020.5514
0.0017
-1075.4507
1.314427
10
-20.0
-1011.8476
0.0025
-1075.4507
1.522818
11
-19.0
-1011.4102
0.0038
-1075.4507
1.533291
12
-18.0
-1033.9151
0.0056
-1075.4507
0.994467
13
-17.0
-1034.8382
0.0083
-1075.4507
0.972365
14
-16.0
-1030.4669
0.0123
-1075.4507
1.077025
15
-15.0
-1032.0314
0.0183
-1075.4507
1.039567
16
-14.0
-1030.3096
0.0271
-1075.4507
1.080791
17
-13.0
-1035.3844
0.0399
-1075.4507
0.959288
18
-12.0
-1040.4375
0.0583
-1075.4507
0.838304
19
-11.0
-1051.0993
0.0846
-1075.4507
0.583034
20
-10.0
-1047.1895
0.1211
-1075.4507
0.676644
21
-9.0
-1050.4118
0.1704
-1075.4507
0.599494
22
-8.0
-1047.5364
0.2344
-1075.4507
0.668339
23
-7.0
-1034.2493
0.3131
-1075.4507
0.986465
24
-6.0
-1042.6363
0.4037
-1075.4507
0.785659
25
-5.0
-1070.8008
0.5000
-1075.4507
0.111330
26
5.0
-1111.6340
0.5000
-1075.4507
-0.866319
27
6.0
-1114.4054
0.4037
-1075.4507
-0.932674
28
7.0
-1103.8513
0.3131
-1075.4507
-0.679982
29
8.0
-1104.6606
0.2344
-1075.4507
-0.699358
30
9.0
-1095.6808
0.1704
-1075.4507
-0.484359
31
10.0
-1094.3646
0.1211
-1075.4507
-0.452846
32
11.0
-1090.3287
0.0846
-1075.4507
-0.356217
33
12.0
-1069.7162
0.0583
-1075.4507
0.137298
34
13.0
-1062.4386
0.0399
-1075.4507
0.311542
35
14.0
-1062.2628
0.0271
-1075.4507
0.315752
36
15.0
-1058.2882
0.0183
-1075.4507
0.410913
37
16.0
-1057.5280
0.0123
-1075.4507
0.429115
38
17.0
-1056.7419
0.0083
-1075.4507
0.447936
39
18.0
-1057.4922
0.0056
-1075.4507
0.429972
40
19.0
-1041.3495
0.0038
-1075.4507
0.816469
41
20.0
-1041.8434
0.0025
-1075.4507
0.804643
42
21.0
-1031.3609
0.0017
-1075.4507
1.055621
43
22.0
-1031.6371
0.0011
-1075.4507
1.049008
44
23.0
-1036.6175
0.0008
-1075.4507
0.929764
45
24.0
-1034.2907
0.0005
-1075.4507
0.985474
46
25.0
-1023.4981
0.0003
-1075.4507
1.243876
47
26.0
-1023.0087
0.0002
-1075.4507
1.255593
48
27.0
-1030.6065
0.0002
-1075.4507
1.073683
49
28.0
-1020.0493
0.0001
-1075.4507
1.326449
50
29.0
-1032.8618
0.0001
-1075.4507
1.019685
In [98]:
Out[98]:
z_m
energy
Q
native
z
0
-30.0
-768.7444
0.0000
-1525.6811
2.911356
1
-29.0
-768.9475
0.0001
-1525.6811
2.910575
2
-28.0
-783.6661
0.0001
-1525.6811
2.853964
3
-27.0
-804.8482
0.0002
-1525.6811
2.772493
4
-26.0
-808.5686
0.0002
-1525.6811
2.758183
5
-25.0
-822.9620
0.0003
-1525.6811
2.702823
6
-24.0
-869.3310
0.0005
-1525.6811
2.524477
7
-23.0
-905.7683
0.0008
-1525.6811
2.384330
8
-22.0
-935.1202
0.0011
-1525.6811
2.271436
9
-21.0
-995.0494
0.0017
-1525.6811
2.040934
10
-20.0
-1014.2606
0.0025
-1525.6811
1.967043
11
-19.0
-1032.2256
0.0038
-1525.6811
1.897946
12
-18.0
-1095.6541
0.0056
-1525.6811
1.653985
13
-17.0
-1124.9821
0.0083
-1525.6811
1.541182
14
-16.0
-1150.9572
0.0123
-1525.6811
1.441276
15
-15.0
-1201.0993
0.0183
-1525.6811
1.248418
16
-14.0
-1223.7679
0.0271
-1525.6811
1.161229
17
-13.0
-1265.9859
0.0399
-1525.6811
0.998849
18
-12.0
-1303.9916
0.0583
-1525.6811
0.852670
19
-11.0
-1347.2346
0.0846
-1525.6811
0.686347
20
-10.0
-1345.6804
0.1211
-1525.6811
0.692325
21
-9.0
-1377.4529
0.1704
-1525.6811
0.570120
22
-8.0
-1389.8580
0.2344
-1525.6811
0.522408
23
-7.0
-1397.5923
0.3131
-1525.6811
0.492660
24
-6.0
-1432.1223
0.4037
-1525.6811
0.359849
25
-5.0
-1487.9474
0.5000
-1525.6811
0.145133
26
5.0
-1557.9714
0.5000
-1525.6811
-0.124196
27
6.0
-1549.3347
0.4037
-1525.6811
-0.090977
28
7.0
-1512.1793
0.3131
-1525.6811
0.051931
29
8.0
-1487.1396
0.2344
-1525.6811
0.148240
30
9.0
-1444.7057
0.1704
-1525.6811
0.311450
31
10.0
-1401.5765
0.1211
-1525.6811
0.477335
32
11.0
-1376.9074
0.0846
-1525.6811
0.572219
33
12.0
-1309.1171
0.0583
-1525.6811
0.832956
34
13.0
-1268.7547
0.0399
-1525.6811
0.988199
35
14.0
-1234.8577
0.0271
-1525.6811
1.118575
36
15.0
-1178.1680
0.0183
-1525.6811
1.336617
37
16.0
-1154.6852
0.0123
-1525.6811
1.426937
38
17.0
-1113.8930
0.0083
-1525.6811
1.583834
39
18.0
-1091.3410
0.0056
-1525.6811
1.670574
40
19.0
-1044.6398
0.0038
-1525.6811
1.850198
41
20.0
-1019.1849
0.0025
-1525.6811
1.948103
42
21.0
-983.8153
0.0017
-1525.6811
2.084143
43
22.0
-966.7270
0.0011
-1525.6811
2.149869
44
23.0
-954.4758
0.0008
-1525.6811
2.196990
45
24.0
-942.0562
0.0005
-1525.6811
2.244758
46
25.0
-920.9998
0.0003
-1525.6811
2.325746
47
26.0
-912.2406
0.0002
-1525.6811
2.359436
48
27.0
-922.9212
0.0002
-1525.6811
2.318356
49
28.0
-911.7409
0.0001
-1525.6811
2.361358
50
29.0
-923.5301
0.0001
-1525.6811
2.316014
In [58]:
name
Out[58]:
'4pgr'
In [ ]:
In [ ]:
def get_relative_k_data(gamma, decoy, decoyQ, native, cutoff=0.95):
# gamma = 1
limit =30
energy = [a[0]+a[1]*gamma for a in decoy]
# z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
z_m = list(np.arange(5, limit, 1)) + list(np.arange(-limit, -5, 1))
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
d = d.sort_values("z_m").reset_index()
native_energy =native[0] + native[1]*gamma
d["native"] = native_energy
d["z"] = native_energy/d["energy"]
# dz = d["z"].tolist()
return d
def get_value(gamma, decoy, decoyQ, native, cutoff=0.95):
# gamma = 1
limit =30
energy = [a[0]+a[1]*gamma for a in decoy]
# z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
z_m = list(np.arange(5, limit, 1)) + list(np.arange(-limit, -5, 1))
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
d = d.sort_values("z_m").reset_index()
native_energy =native[0] + native[1]*gamma
d["z"] = native_energy/d["energy"]
d["z_real"] = (native_energy-d["energy"])/d["energy"].std()
# dz = d["z"].tolist()
value = ( ((d["z"] > cutoff)) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
value_sum = ((d["z"]) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
return value, value_sum
def get_value_2(gamma, decoy, decoyQ, native, cutoff=0):
# gamma = 1
limit =30
energy = [a[0]+a[1]*gamma for a in decoy]
# z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
z_m = list(np.arange(5, limit, 1)) + list(np.arange(-limit, -5, 1))
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
d = d.sort_values("z_m").reset_index()
native_energy =native[0] + native[1]*gamma
# d["z"] = native_energy/d["energy"]
d["z"] = (native_energy-d["energy"])/d["energy"].std()
# dz = d["z"].tolist()
value = ( ((d["z"] > cutoff)) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
value_sum = ((d["z"]) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
return value, value_sum
def get_value_3(gamma, decoy, decoyQ, native, cutoff=0):
# gamma = 1
limit =30
energy = [a[0]+a[1]*gamma for a in decoy]
# z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
z_m = list(np.arange(5, limit, 1)) + list(np.arange(-limit, -5, 1))
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
d = d.sort_values("z_m").reset_index()
native_energy =native[0] + native[1]*gamma
# d["z"] = native_energy/d["energy"]
d["z"] = (native_energy-d["energy"])/d["energy"].std()
# dz = d["z"].tolist()
value = ( ((d["z"] > cutoff)) ).sum()/len(d)
value_sum = ((d["z"]) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
return value, value_sum
def get_value_array(gamma_list, **kwargs):
# gamma_list = np.linspace(1,15, num=100)
value_list = []
value_sum_list = []
for gamma in gamma_list:
value, value_sum = get_value_2(gamma, **kwargs)
# value, value_sum = get_value(gamma, **kwargs)
# print(gamma, value)
value_list.append(value)
value_sum_list.append(value_sum)
return np.array(value_list), np.array(value_sum_list)
def get_value_array_3(gamma_list, **kwargs):
# gamma_list = np.linspace(1,15, num=100)
value_list = []
value_sum_list = []
for gamma in gamma_list:
value, value_sum = get_value_3(gamma, **kwargs)
# value, value_sum = get_value(gamma, **kwargs)
# print(gamma, value)
value_list.append(value)
value_sum_list.append(value_sum)
return np.array(value_list), np.array(value_sum_list)
In [194]:
pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/phis"
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/back_phis/"
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization/phis"
gamma_list = np.linspace(1,10, num=50)
cutoff = 1.0
all_value_list = []
all_value_sum_list = []
for i, name in enumerate(names):
cc += 1
if i % 100 == 20:
print(i)
break
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
one_value_list, one_value_sum_list = get_value_array_3(gamma_list, decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
all_value_list.append(one_value_list)
# all_value_sum_list.append(one_value_sum_list)
20
In [196]:
a_3 = pd.DataFrame(all_value_list).sum(axis=0)/20
plt.plot(gamma_list, a_3)
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that has energy E_decoy > E_native")
plt.ylim((0,1))
# plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
Out[196]:
(0, 1)
In [200]:
# a_3 = pd.DataFrame(all_value_list).sum(axis=0)/20
plt.plot(gamma_list, a_3, color="red")
plt.plot(gamma_list, a_2)
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that has energy E_decoy > E_native")
plt.ylim((0,1))
# plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
Out[200]:
(0, 1)
In [197]:
pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/phis"
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/back_phis/"
# pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization/phis"
gamma_list = np.linspace(1,10, num=50)
cutoff = 1.0
all_value_list = []
all_value_sum_list = []
for i, name in enumerate(names):
cc += 1
if i % 100 == 20:
print(i)
break
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
one_value_list, one_value_sum_list = get_value_array(gamma_list, decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
all_value_list.append(one_value_list)
# all_value_sum_list.append(one_value_sum_list)
20
In [198]:
a_2 = pd.DataFrame(all_value_list).sum(axis=0)/20
plt.plot(gamma_list, a_3)
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that has energy E_decoy > E_native")
plt.ylim((0,1))
# plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
Out[198]:
(0, 1)
In [ ]:
In [168]:
plt.plot(gamma_list, pd.DataFrame(all_value_list).sum(axis=0)/20)
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that has energy E_decoy > E_native")
plt.ylim((0,1))
# plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
Out[168]:
(0, 1)
In [166]:
plt.plot(gamma_list, pd.DataFrame(all_value_list).sum(axis=0)/20)
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that has energy E_decoy > E_native")
plt.ylim((0,1))
# plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
Out[166]:
(0, 1)
In [126]:
a.shape
Out[126]:
(420, 2)
In [ ]:
np.savetxt()
In [186]:
a = np.loadtxt("/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/optimization/membrane_gamma_original.dat")
b = np.loadtxt("/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/optimization/membrane_gamma_rescaled.dat")
In [171]:
a = np.loadtxt("/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/optimization/membrane_gamma_original.dat")
fileName = "/Users/weilu/Research/server/oct_2019/relative_k_optimization_new_gamma/optimization/membrane_gamma_original_x200.dat"
# a = -a
a *= 200
with open(fileName, "w") as f:
for i in range(210):
# f.write(f"{a[i][0]} {a[i][1]}\n")
f.write(f"{a[i][0]:<.5f} {a[i][1]:10.5f}\n")
f.write("\n")
for i in range(210):
# f.write(f"{a[i][0]} {a[i][1]}\n")
f.write(f"{a[i+210][0]:<.5f} {a[i+210][1]:10.5f}\n")
In [122]:
plt.plot(gamma_list, pd.DataFrame(all_value_list).sum(axis=0)/99)
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that has energy E_decoy > E_native")
plt.ylim((0,1))
# plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
Out[122]:
(0, 1)
In [107]:
pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization/phis"
gamma_list = np.linspace(1,20, num=100)
cutoff = 1.0
all_value_list = []
all_value_sum_list = []
for i, name in enumerate(names):
cc += 1
if i % 100 == 0:
print(i)
# break
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
one_value_list, one_value_sum_list = get_value_array(gamma_list, decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
all_value_list.append(one_value_list)
# all_value_sum_list.append(one_value_sum_list)
0
100
200
300
400
500
600
700
800
900
1000
1100
In [112]:
a = pd.DataFrame(all_value_list)
In [115]:
a.to_csv("/Users/weilu/Research/data/relative_k_oct21.csv")
In [110]:
plt.plot(gamma_list, pd.DataFrame(all_value_list).sum(axis=0)/len(names))
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that has energy E_decoy > E_native")
plt.ylim((0,1))
# plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
Out[110]:
(0, 1)
In [106]:
plt.plot(gamma_list, pd.DataFrame(all_value_list).sum(axis=0)/99)
plt.xlabel("relative_k")
plt.ylabel("average fraction of decoys that has energy E_decoy > E_native")
plt.ylim((0,1))
plt.savefig("/Users/weilu/Dropbox/openAWSEM/figures/relative_k.png", kpi=300)
In [71]:
pre = "/Users/weilu/Research/server/oct_2019/relative_k_optimization/phis"
name = names[0]
cutoff = 1.0
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
value_list, value_sum_list = get_value_array(decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
cc = 0
for i, name in enumerate(names[1:]):
cc += 1
# if i % 10 == 0:
# print(i)
# break
if i == 10:
print(i)
break
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
one_value_list, one_value_sum_list = get_value_array(decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
value_list += one_value_list
value_sum_list += one_value_sum_list
# value_list /= len(names)
# one_value_sum_list /= len(names)
10
In [73]:
gamma_list = np.linspace(1,15, num=100)
plt.plot(gamma_list, value_list/cc)
Out[73]:
[<matplotlib.lines.Line2D at 0x1a1fa51080>]
In [180]:
plt.plot(gamma_list, value_list)
# plt.plot(gamma_list, value_sum_list)
Out[180]:
[<matplotlib.lines.Line2D at 0x1a348b3550>]
In [175]:
pre = "/Users/weilu/Research/server/jun_2019/relative_k/phis"
name = names[0]
cutoff = 0.9
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
value_list, value_sum_list = get_value_array(decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
for i, name in enumerate(names[1:]):
if i % 100 == 0:
print(i)
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
one_value_list, one_value_sum_list = get_value_array(decoy=decoy, decoyQ=decoyQ, native=native, cutoff=cutoff)
value_list += one_value_list
value_sum_list += one_value_sum_list
value_list /= len(names)
one_value_sum_list /= len(names)
0
100
200
300
400
500
600
700
800
900
1000
1100
In [178]:
plt.plot(gamma_list, value_list)
# plt.plot(gamma_list, value_sum_list)
Out[178]:
[<matplotlib.lines.Line2D at 0x1a33feab38>]
In [170]:
plt.plot(gamma_list, value_list)
# plt.plot(gamma_list, value_sum_list)
Out[170]:
[<matplotlib.lines.Line2D at 0x1a33225da0>]
In [ ]:
In [ ]:
pre = "/Users/weilu/Research/server/jun_2019/relative_k/phis"
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
In [163]:
pre = "/Users/weilu/Research/server/jun_2019/relative_k/phis"
name = names[0]
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
value_list, value_sum_list = get_value_array(decoy=decoy, decoyQ=decoyQ, native=native, cutoff=0.9)
for name in names[1:]:
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_{name}_decoysQ_shifted_4.5_6.5_5.0_10")
one_value_list, one_value_sum_list = get_value_array(decoy=decoy, decoyQ=decoyQ, native=native, cutoff=0.9)
value_list += one_value_list
value_sum_list += one_value_sum_list
value_list /= len(names)
one_value_sum_list /= len(names)
In [166]:
plt.plot(gamma_list, value_sum_list)
Out[166]:
[<matplotlib.lines.Line2D at 0x1a32902b00>]
In [165]:
plt.plot(gamma_list, value_list)
# plt.plot(gamma_list, value_sum_list)
Out[165]:
[<matplotlib.lines.Line2D at 0x1a328942b0>]
In [17]:
In [18]:
In [150]:
value_list, value_sum_list = get_value_array(gamma=gamma, decoy=decoy, decoyQ=decoyQ, native=native, cutoff=0.9)
In [132]:
gamma_list = np.linspace(1,4, num=200)
value_list = []
value_sum_list = []
for gamma in gamma_list:
value, value_sum = get_value(gamma, decoy, decoyQ, native, cutoff=0.9)
# print(gamma, value)
value_list.append(value)
value_sum_list.append(value_sum)
In [133]:
plt.plot(gamma_list, value_list)
plt.plot(gamma_list, value_sum_list)
Out[133]:
[<matplotlib.lines.Line2D at 0x1a2dfc3320>]
In [128]:
plt.plot(gamma_list, value_list)
plt.plot(gamma_list, value_sum_list)
Out[128]:
[<matplotlib.lines.Line2D at 0x1a2db69898>]
In [82]:
plt.plot(gamma_list, value_list)
plt.plot(gamma_list, value_sum_list)
Out[82]:
[<matplotlib.lines.Line2D at 0x1a27d66860>]
In [83]:
get_value(2, decoy, decoyQ, native)
Out[83]:
(1.0, 0.9755688843602008)
In [117]:
native_energy
Out[117]:
221.33339999999998
In [126]:
native_energy/ (2.5 + 128*2 )
Out[126]:
0.8562220502901353
In [144]:
gamma = 1.8
limit =60
cutoff = 1.0
energy = [a[0]+a[1]*gamma for a in decoy]
z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
d = d.sort_values("z_m")
d = d.reset_index()
native_energy =native[0] + native[1]*gamma
d["z"] = native_energy/d["energy"]
value = ( ((d["z"] > cutoff)) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
print(value)
d.plot("z_m", "z")
0.48108864356347847
Out[144]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a3122e0f0>
In [111]:
gamma = 2
limit =60
cutoff = 1.0
energy = [a[0]+a[1]*gamma for a in decoy]
z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
d = d.sort_values("z_m")
d = d.reset_index()
native_energy =native[0] + native[1]*gamma
d["z"] = native_energy/d["energy"]
value = ( ((d["z"] > cutoff)) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
print(value)
d.plot("z_m", "z")
0.41069983150911604
Out[111]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a2d205588>
In [105]:
d
Out[105]:
index
z_m
energy
Q
z
0
59
-60.0
162.9544
0.0
1.014328
1
60
-59.0
162.9544
0.0
1.014328
2
61
-58.0
162.9544
0.0
1.014328
3
62
-57.0
162.9544
0.0
1.014328
4
63
-56.0
162.9544
0.0
1.014328
5
64
-55.0
162.9544
0.0
1.014328
6
65
-54.0
162.9544
0.0
1.014328
7
66
-53.0
162.9544
0.0
1.014328
8
67
-52.0
162.9544
0.0
1.014328
9
68
-51.0
162.9544
0.0
1.014328
10
69
-50.0
162.9544
0.0
1.014328
11
70
-49.0
162.9544
0.0
1.014328
12
71
-48.0
162.9544
0.0
1.014328
13
72
-47.0
162.9544
0.0
1.014328
14
73
-46.0
162.9544
0.0
1.014328
15
74
-45.0
162.9544
0.0
1.014328
16
75
-44.0
162.9544
0.0
1.014328
17
76
-43.0
162.9544
0.0
1.014328
18
77
-42.0
162.9544
0.0
1.014328
19
78
-41.0
162.9544
0.0
1.014328
20
79
-40.0
162.9544
0.0
1.014328
21
80
-39.0
162.9544
0.0
1.014328
22
81
-38.0
162.9544
0.0
1.014328
23
82
-37.0
162.9544
0.0
1.014328
24
83
-36.0
162.9544
0.0
1.014328
25
84
-35.0
162.9544
0.0
1.014328
26
85
-34.0
162.9544
0.0
1.014328
27
86
-33.0
162.9544
0.0
1.014328
28
87
-32.0
162.9544
0.0
1.014328
29
88
-31.0
162.9544
0.0
1.014328
...
...
...
...
...
...
88
29
30.0
158.7718
0.0
1.041049
89
30
31.0
161.3037
0.0
1.024708
90
31
32.0
166.8417
0.0
0.990695
91
32
33.0
170.1233
0.0
0.971585
92
33
34.0
170.3250
0.0
0.970434
93
34
35.0
169.6295
0.0
0.974413
94
35
36.0
167.1150
0.0
0.989075
95
36
37.0
161.5368
0.0
1.023229
96
37
38.0
158.1782
0.0
1.044956
97
38
39.0
143.5881
0.0
1.151134
98
39
40.0
140.9730
0.0
1.172488
99
40
41.0
140.2142
0.0
1.178834
100
41
42.0
141.7289
0.0
1.166235
101
42
43.0
131.9997
0.0
1.252194
102
43
44.0
129.6248
0.0
1.275136
103
44
45.0
130.4661
0.0
1.266913
104
45
46.0
128.8012
0.0
1.283289
105
46
47.0
128.8794
0.0
1.282511
106
47
48.0
127.7465
0.0
1.293884
107
48
49.0
129.3980
0.0
1.277371
108
49
50.0
129.1467
0.0
1.279856
109
50
51.0
128.3426
0.0
1.287875
110
51
52.0
129.5045
0.0
1.276320
111
52
53.0
131.4498
0.0
1.257432
112
53
54.0
131.2152
0.0
1.259680
113
54
55.0
131.2152
0.0
1.259680
114
55
56.0
131.3004
0.0
1.258863
115
56
57.0
131.6649
0.0
1.255378
116
57
58.0
131.6649
0.0
1.255378
117
58
59.0
131.6649
0.0
1.255378
118 rows × 5 columns
In [84]:
gamma = 2
limit =60
cutoff = 1.0
energy = [a[0]+a[1]*gamma for a in decoy]
z_m = list(np.arange(1, limit, 1)) + list(np.arange(-limit, -1, 1))
d = pd.DataFrame([z_m, energy, list(decoyQ)]).T
d.columns = ["z_m", "energy", "Q"]
d = d.sort_values("z_m")
native_energy =native[0] + native[1]*gamma
d["z"] = native_energy/d["energy"]
value = ( ((d["z"] > cutoff)) * (1-d["Q"]) ).sum()/(1-d["Q"]).sum()
print(value)
d.plot("z_m", "z")
0.1512625495519803
Out[84]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a27bd3ba8>
In [47]:
plt.plot( ((d["z"].reset_index()["z"] > 0.95) ) )
Out[47]:
[<matplotlib.lines.Line2D at 0x1a1e235a58>]
In [227]:
d
Out[227]:
z_m
energy
z
59
-60.0
687.9749
0.964768
60
-59.0
687.9749
0.964768
61
-58.0
687.9749
0.964768
62
-57.0
687.9749
0.964768
63
-56.0
687.9749
0.964768
64
-55.0
687.9749
0.964768
65
-54.0
687.9749
0.964768
66
-53.0
687.9749
0.964768
67
-52.0
687.9749
0.964768
68
-51.0
687.9749
0.964768
69
-50.0
687.9749
0.964768
70
-49.0
687.9749
0.964768
71
-48.0
687.9749
0.964768
72
-47.0
687.9749
0.964768
73
-46.0
687.9749
0.964768
74
-45.0
687.9749
0.964768
75
-44.0
687.9749
0.964768
76
-43.0
687.9749
0.964768
77
-42.0
687.9749
0.964768
78
-41.0
687.9749
0.964768
79
-40.0
687.9749
0.964768
80
-39.0
687.9749
0.964768
81
-38.0
687.9749
0.964768
82
-37.0
687.9749
0.964768
83
-36.0
687.9749
0.964768
84
-35.0
687.9749
0.964768
85
-34.0
687.9749
0.964768
86
-33.0
687.3165
0.965692
87
-32.0
687.3163
0.965693
88
-31.0
687.4239
0.965541
...
...
...
...
29
30.0
693.2924
0.957368
30
31.0
693.2924
0.957368
31
32.0
693.2924
0.957368
32
33.0
693.2924
0.957368
33
34.0
693.2924
0.957368
34
35.0
693.2924
0.957368
35
36.0
693.2924
0.957368
36
37.0
693.2924
0.957368
37
38.0
693.2924
0.957368
38
39.0
693.2924
0.957368
39
40.0
693.2924
0.957368
40
41.0
693.2924
0.957368
41
42.0
693.2924
0.957368
42
43.0
693.2924
0.957368
43
44.0
693.2924
0.957368
44
45.0
693.2924
0.957368
45
46.0
693.2924
0.957368
46
47.0
693.2924
0.957368
47
48.0
693.2924
0.957368
48
49.0
693.2924
0.957368
49
50.0
693.2924
0.957368
50
51.0
693.2924
0.957368
51
52.0
693.2924
0.957368
52
53.0
693.2924
0.957368
53
54.0
693.2924
0.957368
54
55.0
693.2924
0.957368
55
56.0
693.2924
0.957368
56
57.0
693.2924
0.957368
57
58.0
693.2924
0.957368
58
59.0
693.2924
0.957368
118 rows × 3 columns
In [192]:
decoys_all = np.loadtxt("/Users/weilu/Research/server/jun_2019/relative_k/phis/protein_list_phi_relative_k_well4.5_6.5_5.0_10_phi_decoy_all_summary.txt")
decoy_Q = np.loadtxt("/Users/weilu/Research/server/jun_2019/relative_k/phis/phi_relative_k_well_5j4i_decoysQ_shifted_4.5_6.5_5.0_10")
In [197]:
normalized = decoys_all.sum(axis=0) / (1-decoy_Q).sum()
In [198]:
normalized
Out[198]:
array([ 89.09506801, 295.90188123])
In [183]:
(1-decoy_Q).sum()
Out[183]:
105.9998
In [ ]:
In [174]:
decoys_all.mean(axis=0)
Out[174]:
array([ 80.03440161, 265.80966297])
In [ ]:
pre = "/Users/weilu/Research/server/jun_2019/relative_k/phis"
decoy_high = np.loadtxt(f"{pre}/{name}_phis_high")
decoy_low = np.loadtxt(f"{pre}/{name}_phis_low")
In [220]:
gamma = 2
energy = [a[0]+a[1]*gamma for a in decoy_low]
z_m = list(z_m_high) + list(z_m_low)
d = pd.DataFrame([z_m, energy]).T
d.columns = ["z_m", "energy"]
d = d.sort_values("z_m")
native_energy = d.query("abs(z_m) == 15").iloc[0][1]
d["z"] = native_energy/d["energy"]
d.plot("z_m", "z")
Out[220]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a1e189b70>
In [216]:
gamma = 10
energy = [a[0]+a[1]*gamma for a in decoy_low]
z_m = list(z_m_high) + list(z_m_low)
d = pd.DataFrame([z_m, energy]).T
d.columns = ["z_m", "energy"]
d = d.sort_values("z_m")
native_energy = d.query("abs(z_m) == 15").iloc[0][1]
d["z"] = native_energy/d["energy"]
d.plot("z_m", "z")
Out[216]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a1d0fb4e0>
In [212]:
gamma = 0.1
energy = [a[0]+a[1]*gamma for a in decoy_low]
z_m = list(z_m_high) + list(z_m_low)
d = pd.DataFrame([z_m, energy]).T
d.columns = ["z_m", "energy"]
d = d.sort_values("z_m")
native_energy = d.query("abs(z_m) == 15").iloc[0][1]
d["z"] = native_energy/d["energy"]
d.plot("z_m", "z")
Out[212]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a1c9d3c18>
In [151]:
In [157]:
In [169]:
def interaction_well(r, r_min, r_max, kappa):
return 0.5 * (np.tanh(kappa * (r - r_min)) * np.tanh(kappa * (r_max - r))) + 0.5
# r = np.linspace(10, 20, num=200)
r = np.linspace(-60,60, num=200)
y = interaction_well(r, 12, 18, 1) + interaction_well(r, -18, -12, 1)
plt.plot(r, y)
Out[169]:
[<matplotlib.lines.Line2D at 0x1a1c4575c0>]
In [167]:
r = np.linspace(10, 20, num=200)
y = interaction_well(r, 12, 18, 1)
plt.plot(r, y)
Out[167]:
[<matplotlib.lines.Line2D at 0x1a1cb1b390>]
In [134]:
d.plot("z_m", "energy")
Out[134]:
<matplotlib.axes._subplots.AxesSubplot at 0x1a1d4d72b0>
In [122]:
len(energy)
Out[122]:
118
In [46]:
pre = "/Users/weilu/Research/server/jun_2019/relative_k/phis"
decoy = np.loadtxt(f"{pre}/phi_relative_k_well_5j4i_decoys_shifted_4.5_6.5_5.0_10")
native = np.loadtxt(f"{pre}/phi_relative_k_well_5j4i_native_4.5_6.5_5.0_10")
decoyQ = np.loadtxt(f"{pre}/phi_relative_k_well_5j4i_decoysQ_shifted_4.5_6.5_5.0_10")
In [54]:
def compute_energy(decoy, native, decoyQ, gamma):
energy = [a[0]+a[1]*gamma for a in decoy]
return np.array(energy)
In [70]:
gamma = 10
native_energy = native[0] + native[1]*gamma
In [71]:
decoy_energy = compute_energy(decoy, native, decoyQ, gamma)
In [72]:
offset_all = np.arange(-50, 50, 1)
z = native_energy/decoy_energy
plt.plot(offset_all, z)
Out[72]:
[<matplotlib.lines.Line2D at 0x1a1d9b6c50>]
In [45]:
decoyQ
Out[45]:
array([0.37528604, 0.37528604, 0.37528604, 0.37528604, 0.37528604,
0.37528604, 0.37528604, 0.37528604, 0.37528604, 0.37299771,
0.37185355, 0.36498856, 0.35697941, 0.34668192, 0.33524027,
0.31922197, 0.29977117, 0.27803204, 0.25858124, 0.23913043,
0.21395881, 0.23226545, 0.24828375, 0.27116705, 0.28832952,
0.30778032, 0.33409611, 0.35469108, 0.37871854, 0.39702517,
0.41533181, 0.43592677, 0.46224256, 0.48283753, 0.49885584,
0.51716247, 0.5389016 , 0.55377574, 0.58009153, 0.60183066,
0.62356979, 0.64988558, 0.67963387, 0.70823799, 0.74485126,
0.78489703, 0.81922197, 0.86613272, 0.8993135 , 0.95308924,
1. , 0.95652174, 0.92334096, 0.87757437, 0.83524027,
0.79290618, 0.74485126, 0.70709382, 0.66132723, 0.63501144,
0.60526316, 0.5778032 , 0.54576659, 0.52402746, 0.50800915,
0.48855835, 0.46338673, 0.44622426, 0.41990847, 0.40045767,
0.3798627 , 0.3604119 , 0.33867277, 0.32036613, 0.29519451,
0.27002288, 0.25629291, 0.23112128, 0.2173913 , 0.18306636,
0.16132723, 0.18649886, 0.20366133, 0.22654462, 0.25171625,
0.27459954, 0.29633867, 0.31235698, 0.33524027, 0.34324943,
0.35354691, 0.36155606, 0.36727689, 0.36842105, 0.36842105,
0.36956522, 0.37299771, 0.37528604, 0.37528604, 0.37528604])
In [ ]:
In [3]:
data = pd.read_csv("/Users/weilu/Research/database/membrane_training_set/proteins-2019-05-01.csv")
data.pdbid = data.pdbid.apply(lambda x: x[2:-1])
In [4]:
data.head()
Out[4]:
id
ordering
family_name_cache
species_name_cache
membrane_name_cache
name
description
comments
pdbid
resolution
...
species_id
family_id
superfamily_id
classtype_id
type_id
secondary_representations_count
structure_subunits_count
citations_count
created_at
updated_at
0
1
2024.0
OmpA family
Escherichia coli
Gram-neg. outer
Outer membrane protein A (OMPA), disordered loops
NaN
OmpA is required for the action of colicins K ...
1qjp
1.65
...
9
34
26
2
1
3
1
2
2018-08-13 03:49:46 UTC
2018-09-21 18:14:03 UTC
1
2
2028.0
Enterobacterial Ail/Lom protein
Escherichia coli
Gram-neg. outer
Outer membrane protein X (OMPX)
NaN
OmpX from Escherichia coli promotes adhesion t...
1qj8
1.90
...
9
355
26
2
1
7
1
1
2018-08-13 03:49:46 UTC
2018-09-21 18:14:03 UTC
2
3
2033.0
Opacity porins
Neisseria meningitidis
Gram-neg. outer
Outer membrane protein NspA
NaN
Pathogenic Neisseria spp. possess a repertoire...
1p4t
2.55
...
24
337
235
2
1
0
1
0
2018-08-13 03:49:46 UTC
2018-09-21 18:14:03 UTC
3
4
1740.0
Influenza virus matrix protein 2
Influenza virus
Viral
M2 proton channel of Influenza A, closed state...
NaN
NaN
3lbw
1.65
...
51
263
185
11
1
3
4
0
2018-08-13 03:49:46 UTC
2018-10-02 17:42:36 UTC
4
5
2045.0
OM protease omptin, OMPT
Yersinia pestis
Gram-neg. outer
Plasminogen activator PLA (coagulase/fibrinoly...
NaN
NaN
2x55
1.85
...
299
36
27
2
1
2
1
0
2018-08-13 03:49:46 UTC
2018-09-21 18:14:03 UTC
5 rows × 31 columns
In [4]:
dd = pd.read_csv("/Users/weilu/Research/database/membrane_training_set/chosen.csv", index_col=0)
pdb_list = dd.pdbid.tolist()
In [ ]:
In [5]:
filtered_list = []
for pdb in pdb_list:
location = f"/Users/weilu/Research/database/relative_k/cleaned_pdbs/{pdb}.pdb"
a = get_inside_or_not_table(location)
ratio = sum(a)/len(a)
if ratio < 0.2 or ratio > 0.8:
print("not good", pdb, ratio)
else:
filtered_list.append(pdb)
# print("good", pdb, ratio)
# print(pdb, ratio)
not good 5lcb 0.0847457627118644
not good 6f0k 0.09178743961352658
not good 6adq 0.1346153846153846
not good 2oau 0.15748031496062992
not good 6cxh 0.1099476439790576
not good 1p49 0.09124087591240876
not good 4i0u 0.11527377521613832
not good 3bpp 0.0
not good 1kn9 0.004273504273504274
not good 4qo2 0.8186813186813187
not good 2hi7 0.0
not good 5svl 0.16516516516516516
not good 6el1 0.06267806267806268
not good 2ksf 0.8691588785046729
not good 2bhv 0.010582010582010581
not good 6idf 0.037481259370314844
not good 4jza 0.0
not good 5iji 0.18061674008810572
not good 1lv7 0.00398406374501992
not good 3b8n 0.0
not good 3pjv 0.0078125
not good 2lop 0.88
not good 2lom 0.8387096774193549
not good 2mmu 0.82
not good 5eke 0.1736111111111111
not good 5sy1 0.0
not good 5wud 0.8469387755102041
not good 5uph 0.0
not good 5v7v 0.021207177814029365
not good 6f2d 0.03940886699507389
not good 6c5w 0.14736842105263157
not good 6bug 0.0
not good 6mlu 0.0784313725490196
not good 6mct 0.8076923076923077
In [6]:
len(filtered_list)
Out[6]:
86
In [7]:
pdb_list = filtered_list
In [8]:
pdb_list
Out[8]:
['6c6l',
'6aky',
'1j4n',
'5gjw',
'1kpl',
'4y7k',
'6eu6',
'5kxi',
'4j05',
'6ajg',
'6fn4',
'4nv6',
'2zjs',
'6gct',
'2c3e',
'5ksd',
'4b4a',
'4llh',
'5y79',
'5oc0',
'3fi1',
'4m58',
'4a2n',
'4uc1',
'2q7r',
'2yvx',
'3h90',
'3b4r',
'6akg',
'2kdc',
'6al2',
'3m73',
'2m67',
'5t77',
'6bvg',
'6bbg',
'3rce',
'6g72',
'5vkv',
'6d9z',
'4r1i',
'6nsj',
'4p02',
'5tcx',
'5oyb',
'6n28',
'4quv',
'4qtn',
'5hwy',
'3tij',
'4av3',
'2lor',
'4il3',
'3zd0',
'5o5e',
'4od5',
'4o6m',
'4pgr',
'5jwy',
'4o9u',
'2mpn',
'4q2e',
'4x5m',
'4rp9',
'4zr1',
'5a40',
'4xu4',
'5azb',
'5dir',
'5zfp',
'5n6h',
'5vre',
'5mlz',
'5tsa',
'5xj5',
'6bml',
'6b87',
'6cb2',
'5zug',
'6c70',
'6bar',
'6bhp',
'4cad',
'6iu3',
'6nt6',
'6m97']
In [23]:
with open("/Users/weilu/Research/server/may_2019/relative_k/optimization/protein_list", "w") as out:
for pdb in pdb_list:
# print(pdb)
out.write(pdb+"\n")
In [28]:
for pdb in pdb_list:
location = f"/Users/weilu/Research/server/may_2019/relative_k/database/dompdb/{pdb}.pdb"
toLocation = f"/Users/weilu/Research/server/may_2019/relative_k/database/S20_seq/{pdb}.seq"
seq,resseqs = getSeqFromPDB(location, considerGap=False)
with open(toLocation, "w") as out:
out.write(seq+'\n')
In [ ]:
0.01442
-0.31612
In [29]:
complete_proteins = "../database/cath-dataset-nonredundant-S20Clean.list"
In [33]:
a = "proteins_name_list/proteins_name_list_0.txt"
In [34]:
a.split('/')[-1].split('.')[0]
Out[34]:
'proteins_name_list_0'
In [ ]:
Content source: luwei0917/awsemmd_script
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