mirror of
https://github.com/NehZio/Crystal-MEC
synced 2024-09-27 12:01:01 +02:00
57 lines
1.2 KiB
Python
57 lines
1.2 KiB
Python
import numpy as np
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import scipy.optimize as optimize
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def func(param,charge,const):
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result = 0
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for i in const:
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result += i[0]*i[1]
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for i in range(len(param)):
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result += param[i]*coef[i]
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return result**2
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f = open('toto','r')
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charge = []
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const = []
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coef = []
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line = f.readline()
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while line:
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ini = 0
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line = float(line.split()[4])
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if line == -2.0 or line == 2.0 or line == 4.0:
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for i in const:
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if i[0] == line:
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i[1] += 1
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ini = 1
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if ini == 0:
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const.append([line,1])
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line = f.readline()
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continue
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for i in range(len(charge)):
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if charge[i] == line:
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coef[i] += 1
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ini = 1
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if ini == 0:
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charge.append(line)
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coef.append(1)
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line = f.readline()
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f.close()
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results = optimize.minimize(func,charge,args=(coef,const))
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#if results.success:
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fitted_param = results.x
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for i in range(len(charge)):
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print('% 7.5f => % 7.5f \n'%(charge[i],fitted_param[i]))
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#else:
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# print(charge)
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# raise ValueError(results.message)
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print('% 7.5f => % 7.5f \n'%(np.sqrt(func(charge,coef,const)),np.sqrt(func(fitted_param,coef,const))))
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