import numpy as np import pandas as pd from matplotlib import pyplot as plt from scipy import interpolate import MakeCovarianceMatrix import utils from tqdm import tqdm def calc_interpolate(x, y, target_x): fitted = interpolate.interp1d(x, y, fill_value='extrapolate') return fitted(target_x) def Calc_likelihood(mean, cov, standard): standard_num = standard.shape[1] mean = np.broadcast_to(mean, (standard_num, mean.shape[0])).T _, logdet = np.linalg.slogdet(cov) delta_standard = standard - mean C_N_inv_t = np.linalg.solve(cov, delta_standard) tmp = np.dot(delta_standard.T, C_N_inv_t) return -np.trace(tmp) - logdet * standard_num def Calc_expected_likelihood_single(mean, cov, standard, noise_val): cov = cov + np.diag(noise_val) cov_inv = np.linalg.inv(cov) _, cov_logdet = np.linalg.slogdet(cov) noise_term = np.diag(noise_val) tmp = np.dot(cov_inv, mean - standard) quad_term = np.dot(mean - standard, tmp) expected_liklihood = -cov_logdet - np.trace(np.dot(noise_term, cov_inv)) - quad_term return expected_liklihood def Calc_expected_likelihood(mean, cov, standard, noise_val): standard_num = standard.shape[1] cov = cov + np.diag(noise_val) cov_inv = np.linalg.inv(cov) _, cov_logdet = np.linalg.slogdet(cov) noise_term = np.diag(noise_val) trace_term = np.trace(np.dot(noise_term, cov_inv)) mean_broadcast = np.broadcast_to(mean, (standard_num, mean.shape[0])).T tmp = np.dot(cov_inv, mean_broadcast - standard) quad_term = np.trace(np.dot(mean_broadcast.T - standard.T, tmp)) return (-standard_num * trace_term - quad_term - standard_num * cov_logdet) / standard_num def MakeKernel_and_CalcLikelihood(Energy, standard, cutoff): mean = np.mean(standard, axis = 1) sigma = np.std(standard, axis = 1) cov = MakeCovarianceMatrix.MakeCovarianceMatrix(sigma, Energy, cutoff) noise_val = utils.spectrum2mutnoise(mean) ** 2 return Calc_expected_likelihood(mean, cov, standard, noise_val) if __name__ == "__main__": energy = np.arange(7076.2, 7181.22, 0.1) #Set your own discretize points path_save = "results/CutoffVSLikelihood.csv" #Load XAS standard spectra data spectra = pd.read_csv("MDRStandard.csv").values[:, 1:] standard_energy = pd.read_csv("MDRStandard_energy.csv").values spectra = np.array([calc_interpolate(standard_energy[:, 0], spectra[:, i], energy) for i in range(spectra.shape[1])]).T # #spectra = "Load your own data" #Load your own database of spectra ret_list = [] cutoff_list = [] for i in tqdm(range(20)): cutoff = i * 0.05 + 4.0 #Set suitable range of your data retval = MakeKernel_and_CalcLikelihood(energy, spectra, cutoff) ret_list.append(retval) cutoff_list.append(cutoff) ret_list = np.array(ret_list) df = pd.DataFrame() df["cutoff"] = np.array(cutoff_list) df["Likelihood"] = np.array(ret_list) df.to_csv(path_save) print("Cutoff Parameter is: " + str(np.array(cutoff_list)[np.argmax(np.array(ret_list))])) #In our example, you can get c=4.35 plt.figure() plt.plot(np.array(cutoff_list), ret_list) plt.show()