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mod_sample.py
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259 lines (174 loc) · 6.4 KB
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import numpy as np
def sample_Ca_Si_ratio(sorted_bricks, Ca_Si_ratio, W_Si_ratio, N_brick, widths, offset=[0.0,0.0]):
width_Ca_Si = widths[0]
width_SiOH = widths[1]
width_CaOH = widths[2]
keys_Ca_Si = np.array(list(sorted_bricks.keys()))
brick_Ca_Si = 0.0
brick_Q = 0.0
brick_SiOH = 0.0
brick_CaOH = 0.0
crystal= []#_rs = [ [ [ 0 for k in range(shape[2]) ] for j in range(shape[1]) ] for i in range(shape[0]) ]
N_Si = 0
N_Ca = 0
N_SiO = 0
N_SiOH = 0
N_Oh = 0
N_braket = 0
N_SUD = 0
cont = 0
while True:
while len(crystal) != N_brick:
u1 = np.random.normal(loc = Ca_Si_ratio, scale = width_Ca_Si)
ind_Ca_Si = np.argmin( np.abs( keys_Ca_Si-u1 ) )
key_Ca_Si = keys_Ca_Si[ind_Ca_Si]
keys_Q = np.array( list( sorted_bricks[key_Ca_Si].keys() ) )
u2 = np.random.normal(loc = 0.0, scale = 1.0)
ind_Q = np.argmin( np.abs( keys_Q-u2 ) )
key_Q = keys_Q[ind_Q]
keys_SiOH = np.array( list( sorted_bricks[key_Ca_Si][key_Q].keys() ) )
u3 = np.random.normal(loc = exp_SiOH(key_Ca_Si)+offset[0], scale = width_SiOH)
ind_SiOH = np.argmin( np.abs( keys_SiOH-u3 ) )
key_SiOH = keys_SiOH[ind_SiOH]
keys_CaOH = np.array( list( sorted_bricks[key_Ca_Si][key_Q][key_SiOH].keys() ) )
u4 = np.random.normal(loc = exp_CaOH(key_Ca_Si)+offset[1], scale = width_CaOH)
ind_CaOH = np.argmin( np.abs( keys_CaOH-u4 ) )
key_CaOH = keys_CaOH[ind_CaOH]
if abs(key_Q - u2) < 1.0 and abs(key_SiOH-u3)<0.3 and abs(key_CaOH-u4)<0.3:
ind = np.random.randint(len(sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH]))
crystal.append( sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH][ind] )
N_Ca += sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH][ind].N_Ca
N_Si += sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH][ind].N_Si
N_SiO += sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH][ind].N_SiO
N_SiOH += sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH][ind].N_SiOH
N_Oh += sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH][ind].N_Oh
N_braket += sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH][ind].N_braket
N_SUD += sorted_bricks[key_Ca_Si][key_Q][key_SiOH][key_CaOH][ind].N_SUD
brick_Ca_Si += keys_Ca_Si[ind_Ca_Si]
brick_Q += keys_Q[ind_Q]
if brick_Q == 0:
list_elegible_water = np.array([ len(crystal[i_brick].elegible_water) for i_brick in range(N_brick) ])
N_water = int(np.rint(N_Si * W_Si_ratio))
r_2H_Si = W_Si_ratio + 0.5*N_Oh/N_Si
if np.sum(list_elegible_water) >= N_water:
break
elif np.sum(list_elegible_water) >= N_water-1:
N_water-= 1
break
else:
brick_Ca_Si = 0.0
brick_Q = 0.0
crystal = []#_rs = [ [ [ 0 for k in range(shape[2]) ] for j in range(shape[1]) ] for i in range(shape[0]) ]
N_Si = 0
N_Ca = 0
N_SiOH = 0
N_SiO = 0
N_braket = 0
N_SUD = 0
N_Oh = 0
cont += 1
if cont >= 5000:
print("Could not find any structure")
break
else:
brick_Ca_Si = 0.0
brick_Q = 0.0
crystal = []#_rs = [ [ [ 0 for k in range(shape[2]) ] for j in range(shape[1]) ] for i in range(shape[0]) ]
N_Si = 0
N_Ca = 0
N_SiOH = 0
N_SiO = 0
N_braket = 0
N_SUD = 0
N_Oh = 0
cont += 1
if cont >= 5000:
print("Could not find any structure")
break
r_SiOH = N_SiOH/N_Si
r_CaOH = (N_Oh-N_SiOH)/N_Ca
if N_braket != 2*N_SUD:
MCL = (N_braket+N_SUD)/(0.5*N_braket-N_SUD)
else:
MCL = 0
return crystal, N_Ca, N_Si, r_SiOH, r_CaOH, MCL, N_water, r_2H_Si
def exp_SiOH(Ca_Si):
return 0.82 -0.43*Ca_Si
# return (15-7*Ca_Si)/16
def exp_CaOH(Ca_Si):
return -0.6 + 0.65*Ca_Si
# return (5*Ca_Si-4)/9
# def fill_water(crystal, N_water):
# N_brick = len(crystal)
# N_left = N_water
# water_distr = np.zeros(N_brick,dtype=int)
# list_elegible_water = np.array([ len(crystal[i_brick].elegible_water) for i_brick in range(N_brick) ])
# list_elegible_brick = np.array( [True for i in range(N_brick)] )
# cont = 0
# water_in_crystal = None
# while N_left != 0:
# #Randomly distribute water
# new_distr = np.random.rand(N_brick) * list_elegible_brick
# new_distr = np.rint( new_distr/sum(new_distr) * N_left )
# new_distr = new_distr.astype(int)
# water_distr += new_distr
# # Check if more water tahn intended
# while np.sum(water_distr) > N_water:
# ind = np.where( water_distr > 0 )[0][0]
# water_distr[ind] -= 1
# # Check if any brick contains more water than allowed
# aux = list_elegible_water - water_distr
# aux2 = aux < 0
# N_left = N_water - np.sum(water_distr) - np.sum( aux*aux2 )
# water_distr += aux*aux2
# # Elegible bricks for the next iteration
# list_elegible_brick = water_distr < list_elegible_water
# cont += 1
# # When only a few left insert manually
# if N_left <= 5 and N_left != 0:
# ind = np.random.choice(np.where( list_elegible_brick == True )[0])
# water_distr[ind] += 1
# N_left -= 1
# list_elegible_brick = water_distr < list_elegible_water
# if cont == 100:
# print("breaking!!")
# print( N_water, N_left )
# print(water_distr)
# print(list_elegible_water)
# print(list_elegible_brick)
# break
# # Fill each brick
# water_in_crystal = []
# for i_brick in range(N_brick):
# aux = np.random.choice( crystal[i_brick].elegible_water, size=water_distr[i_brick], replace=False )
# water_in_crystal.append( list(aux) )
# return water_in_crystal
def fill_water(crystal, N_water):
N_brick = len(crystal)
water_distr = np.zeros(N_brick,dtype=int)
N_elegible_brick = N_brick
N_left = N_water
list_elegible_water = np.array([ len(crystal[i_brick].elegible_water) for i_brick in range(N_brick) ])
list_elegible_brick = np.array( [True for i in range(N_brick)] )
while N_left != 0:
aux = (list_elegible_water - water_distr)*list_elegible_brick
N_try = np.min( aux[np.nonzero(aux)] )
if N_try*N_elegible_brick <= N_left:
add = np.ones(N_brick, dtype=int)*N_try * list_elegible_brick
water_distr += add
N_left = N_water - np.sum(water_distr)
list_elegible_brick = water_distr < list_elegible_water
N_elegible_brick = np.sum(list_elegible_brick)
else:
for i in range(N_brick):
if list_elegible_brick[i]:
water_distr[i] += 1
N_left -= 1
if N_left == 0:
break
# Fill each brick
water_in_crystal = []
for i_brick in range(N_brick):
aux = np.random.choice( crystal[i_brick].elegible_water, size=water_distr[i_brick], replace=False )
water_in_crystal.append( list(aux) )
return water_in_crystal