#!/usr/bin/python3 import spintrum import math import matplotlib.pyplot as plt import numpy as np import scipy.optimize import multiprocessing import mpmath as mp def filter_spectrum(spec, freq_lim): x_axis = np.array([]) y_axis = np.array([]) for i in range(len(freq_lim)): for j in range(len(spec["x"])): if freq_lim[i][0] <= spec["x"][j] <= freq_lim[i][1]: x_axis = np.append(x_axis,spec["x"][j]) y_axis = np.append(y_axis,spec["y"][j]) return {"x": x_axis, "y": y_axis} with open("../data/formicacidSignal.txt") as f: data = f.readlines() data = np.array(list(map(np.double,data))) data = data - np.mean(data) gammas = [4257.7e4,1070.8e4] multips = [2,2] gammah = 2*math.pi*4257.7e4 BThermal = 1.8e0 T2 = 1 points = len(data) sampleRate = 2000 spectrumRange = [[210,230]] jCouplings = \ [ [0,0], [0,0], ] realSpectrum = filter_spectrum(spintrum.FFTSpectralDensity(data, 2000), spectrumRange) gen = spintrum.SpinSimulator(gyromagneticRatios=gammas, jCouplings=jCouplings, spinMultiplicities=multips, doPrint=False) spinOp = spintrum.SpinOperations() spinOp.add_operation(spintrum.SpinOperations.OPERATION__THERMAL_POPULATE, {'Bx': 0, 'By': 0, 'Bz': BThermal, 'T': 293.778}) spinOp.add_operation(spintrum.SpinOperations.OPERATION__TIP_SPINS, {'direction': 'y', 'BVsTArea': 4*math.pi/gammah}) spinOp.add_operation(spintrum.SpinOperations.OPERATION__SET_HAMILTONIAN, {'Bx': 0, 'By': 0, 'Bz': 0}) spinOp.add_operation(spintrum.SpinOperations.OPERATION__INIT_TIME_INDEPENDENT_EVOLUTION, {'samplingRate': sampleRate, 'measurementDirection': 'z'}) spinOp.add_operation(spintrum.SpinOperations.OPERATION__EVOLVE_TIME_INDEPENDENT, {'points': points, 'threads': multiprocessing.cpu_count()}) gen.update_parameters(spinOperations=spinOp, jCouplings=jCouplings, gyromagneticRatios=gammas) def generate_spectrum(params): amplitude = params[1] T2 = params[2] jCouplings = \ [ [0, params[0]], [0, 0], ] gen.update_parameters(jCouplings=jCouplings) signal = amplitude*gen.simulate() signal = signal - np.mean(signal) signal = [signal[i]*math.exp(-i/sampleRate/T2) for i in range(len(signal))] fft = filter_spectrum(spintrum.FFTSpectralDensity(signal, 2000), spectrumRange) # plt.plot(fft['x'],fft['y'],realSpectrum['x'],realSpectrum['y']) # plt.show() return fft def objective_func(params): print(params) spect = generate_spectrum(params) funcValue = np.sqrt(np.sum((spect['y'] - realSpectrum['y'])**2)) print('Objective function value: ',funcValue) return funcValue pars = np.array([222.5,0.000003,6]) #pars = np.array([-1.06785235e+00,2.26791767e+02,4.26684847e+00,4.53620118e-05,2.73284204e+00]) # get_objective_func(pars) optimum_params = scipy.optimize.fmin(objective_func, pars, ftol = 5.0e-13, maxfun = 1e6) optjCouplings = mp.matrix([ [0, optimum_params[0]], [0, 0], ]) CorrelationMatrix = spintrum.get_correlation_matrix(optimum_params, generate_spectrum, objective_func) print('Correlation matrix: ','\n',CorrelationMatrix) print('Parameters at minimum: ','\n', optimum_params) errorbars = spintrum.get_errorbars(CorrelationMatrix) print('Standard deviations of parameters: ','\n',errorbars) #writout to file np.set_printoptions(suppress=True,precision=20) fr = open("../data/formicacidFitResult.txt","w") fr.write('Minimum at J-couplings:\n') fr.write(str(optjCouplings)+'\n') fr.write('Minimum at paramters:\n') fr.write(str(optimum_params) + '\n') fr.write('Parameters standard deviations:\n') fr.write(str(errorbars)+'\n') fr.write('Parameters correlation matrix:\n') fr.write(str(CorrelationMatrix)+'\n') fr.write('Minimum objective function value: ' + str(objective_func(optimum_params))) fr.close() fft_final = generate_spectrum(optimum_params) plt.plot(fft_final['x'],fft_final['y'],realSpectrum['x'],realSpectrum['y']) plt.show()