def format_converter(data):
# input: data = [halide, cation, solvent, solubility]
n = len(data)
# get solvent info
solvent_info = parse_data.solvent_parser('data_solvent.csv')
data_cl = [[0 for i in range(10)] for j in range(n)]
for i in range(n):
# halide
if data[i][0] == 'Br':
data_cl[i][0] = 1
elif data[i][0] == 'Cl':
data_cl[i][1] = 1
elif data[i][0] == 'I':
data_cl[i][2] = 1
# cation
if data[i][1] == 'MA':
data_cl[i][3] = 1
elif data[i][1] == 'FA':
data_cl[i][4] = 1
elif data[i][1] == 'Cs':
data_cl[i][5] = 1
# solvent
name = data[i][2]
info = solvent_info[name]
data_cl[i][6],data_cl[i][7],data_cl[i][8] = \
info[0],info[1],info[2]
data_cl[i][9] = data[i][3]
return data_cl
def format_converter(data):
# input:
# data = [halide, cation, solvent, solubility]
# output:
# data_cl = binary representation of ha, ca, sol
# with umbo, be, and order number
n = len(data)
# get solvent info (umbo, polarity)
solvent_info = parse_data.solvent_parser('data_solvent.csv')
data_cl = [[0 for i in range(10)] for j in range(n)]
for i in range(n):
# halide
if data[i][0] == 'Br':
data_cl[i][0] = 1
elif data[i][0] == 'Cl':
data_cl[i][1] = 1
elif data[i][0] == 'I':
data_cl[i][2] = 1
# cation
if data[i][1] == 'MA':
data_cl[i][3] = 1
elif data[i][1] == 'FA':
data_cl[i][4] = 1
elif data[i][1] == 'Cs':
data_cl[i][5] = 1
# solvent
name = data[i][2]
info = solvent_info[name]
data_cl[i][6],data_cl[i][7],data_cl[i][8] = \
info[0],info[1],info[2]
data_cl[i][9] = data[i][3]
return data_cl
def alphaToNum(data):
# input is in (hal, cat, solv) format
# output is in (0,0,1,0,1,0,density,polarity,solvent number,
# solution number) format
n = len(data)
# get solvent info
solvent_info = parse_data.solvent_parser('data_solvent.csv')
data_num = [[0 for i in range(9)] for j in range(n)]
for i in range(n):
# halide
if data[i][0] == 'Br':
data_num[i][0] = 1
elif data[i][0] == 'Cl':
data_num[i][1] = 1
elif data[i][0] == 'I':
data_num[i][2] = 1
# cation
if data[i][1] == 'MA':
data_num[i][3] = 1
elif data[i][1] == 'FA':
data_num[i][4] = 1
elif data[i][1] == 'Cs':
data_num[i][5] = 1
# solvent
name = data[i][2]
info = solvent_info[name]
data_num[i][6],data_num[i][7],data_num[i][8] = \
info[0],info[1],info[2]
return data_num
def format_converter(data):
# input: data format = [halide1, halide2, halide3, \
# cation, solvent, solubility]
# output: data format = [0,0,1,0,0,1,0,0,1,0,0,1,\
# mvee,polarity,solvent#,solubility]
n = len(data)
# get solvent info
solvent_info = parse_data.solvent_parser('data_solvent.csv')
data_num = [[0 for i in range(16)] for j in range(n)]
for i in range(n):
# halide1
if data[i][0] == 'Br':
data_num[i][0] = 1
elif data[i][0] == 'Cl':
data_num[i][1] = 1
elif data[i][0] == 'I':
data_num[i][2] = 1
# halide2
if data[i][1] == 'Br':
data_num[i][3] = 1
elif data[i][1] == 'Cl':
data_num[i][4] = 1
elif data[i][1] == 'I':
data_num[i][5] = 1
# halide3
if data[i][2] == 'Br':
data_num[i][6] = 1
elif data[i][2] == 'Cl':
data_num[i][7] = 1
elif data[i][2] == 'I':
data_num[i][8] = 1
# cation
if data[i][3] == 'MA':
data_num[i][9] = 1
elif data[i][3] == 'FA':
data_num[i][10] = 1
elif data[i][3] == 'Cs':
data_num[i][11] = 1
# solvent
name = data[i][4]
info = solvent_info[name]
data_num[i][12],data_num[i][13],data_num[i][14] = \
info[0],info[1],info[2]
data_num[i][15] = data[i][5]
return data_num
x1, x2 = pt[0], pt[1]
dis_dict = {}
dis_list = np.zeros(len(solvents.keys()))
count = 0
for key in solvents:
s1, s2 = solvents[key][0], solvents[key][1]
distance = (x1 - s1)**2 + (x2 - s2)**2
dis_dict[distance] = key
dis_list[count] = distance
count += 1
min_dist = min(dis_list)
return dis_dict[min_dist]
# read in solvents and their polarity and mbo
sol = parse_data.solvent_parser('data_solvent.csv')
# number of initial samples
n_sample = 10
# sample uniformly from [0,1]^4
samples = lhsmdu.sample(4, n_sample)
# first two dimensions are {1,2,3}
samples[0] = np.floor(samples[0] * 3)
samples[1] = np.floor(samples[1] * 3)
# third dim is (0.6,1.4)
samples[2] = [0.6 for i in range(n_sample)] + \
samples[2] * (1.4-0.6)
# fourth dim is (5, 60)
samples[3] = [5. for i in range(n_sample)] + \
samples[3] * (60 - 5.)
# map samples to solution combo
solutions = [[0 for j in range(3)] for i in range(n_sample)]
