In [ ]:

    

import fingerprint as fp
struct_all=s_all=fp.read_pickle("../data/struct_all.pickle")

structs_lim_50=[x for x in struct_all if len(x.species)<50]

ox=fp.read_pickle("../data/val_all.pickle")


ox_lim_50=[x for x in ox if len(x)<50]


    

In [5]:

    

len(ox_lim_50),len(structs_lim_50)


    

    
Out[5]:





(14722, 14722)

In [11]:

    

import tqdm
import numpy as np
def phi_getter(i,ox_i):
    return fp.get_phi_scaled(i,obser='oxi',oxi_val=ox_i)
    
    



reload(fp)
lim1=0
lim2=3680
finger_part=np.array([phi_getter(structs_lim_50[lim1+i],ox_lim_50[lim1+i]) for i in tqdm.tqdm_notebook(range(lim2-lim1))])

finger_part.shape


    

    










    
Out[11]:





(3680, 100)

In [12]:

    

lim1=7360
lim2=11041
finger_part3=np.array([phi_getter(structs_lim_50[lim1+i],ox_lim_50[lim1+i]) for i in tqdm.tqdm_notebook(range(lim2-lim1))])

finger_part3.shape


    

    










    
Out[12]:





(3681, 100)

In [13]:

    

np.savetxt("oxi_finger_part1.npz",finger_part)

np.savetxt("oxi_finger_part3.npz",finger_part3)


    

In [14]:

    

finger1=np.loadtxt("oxi_finger_part1.npz")
finger2=np.loadtxt("oxi_finger_part2.npz")
finger3=np.loadtxt("oxi_finger_part3.npz")
finger4=np.loadtxt("oxi_finger_part4.npz")


    

In [16]:

    

finger=np.vstack((finger1,finger2,finger3,finger4))
finger.shape


    

    
Out[16]:





(14722, 100)

In [17]:

    

np.savetxt('../data/finger_oxi.npz',finger)


    

In [20]:

    

finger_oxi=np.loadtxt("../data/finger_oxi.npz")


    

In [21]:

    

finger.shape


    

    
Out[21]:





(14722, 100)

In [22]:

    

finger_other=np.loadtxt("../data/finger_all.npz")


    

In [23]:

    

finger_other.shape


    

    
Out[23]:





(14722, 300)

In [24]:

    

finger_all=np.hstack((finger_other,finger_oxi))


    

In [25]:

    

finger_all.shape


    

    
Out[25]:





(14722, 400)

In [26]:

    

np.savetxt('../data/finger_all.npz',finger_all)


    

In [ ]: