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a/data/extracted/zech_p46_oopEseem_expData.csv b/data/digitized/zech_p46_oopEseem_expData.csv similarity index 100% rename from data/extracted/zech_p46_oopEseem_expData.csv rename to data/digitized/zech_p46_oopEseem_expData.csv diff --git a/data/extracted/zech_p46_oopEseem_fit.csv b/data/digitized/zech_p46_oopEseem_fit.csv similarity index 100% rename from data/extracted/zech_p46_oopEseem_fit.csv rename to data/digitized/zech_p46_oopEseem_fit.csv diff --git a/zech_gBroadening_leastSquareFit.asv b/zech_gBroadening_leastSquareFit.asv new file mode 100644 index 0000000000000000000000000000000000000000..eb9a203f381abaee8aa229dd68f264b0b9386a29 --- /dev/null +++ b/zech_gBroadening_leastSquareFit.asv @@ -0,0 +1,380 @@ +% +clearvars +addpath(genpath('S:\soft\matlab\')) +addpath(genpath('/net/storage/gianlum33/soft/matlab/')) + +%% Easyspin simulation + +% Taken from Easyspin example +Sys.S = [1/2 1/2]; +Sys.g = [2.0030 2.0026 2.0023; ... % P700+ + 2.0062 2.0051 2.0022]; % A1- +Sys.gFrame = [-10 -128 -83; ... + 0 0 0]*pi/180; +Sys.eeFrame = [0 90 0]*pi/180; % zD direction is along -x of A1- + +Sys.J = (-1/2)*unitconvert(1e-3,'mT->MHz'); % MHz +Sys.dip = unitconvert(0.170,'mT->MHz')/1.5; % MHz +Sys.initState = 'singlet'; + +fieldAxis = linspace(343.635, 347.635, 301); % GHz +mwFreq = 9.7; % GHz + +Opt.GridSize = [91 0]; +Opt.GridSymmetry = ''; + +% Field sweep +Exp.CenterSweep = [mean(fieldAxis), max(fieldAxis) - min(fieldAxis)]; +Exp.mwFreq = mwFreq; +Exp.Harmonic = 0; +Exp.nPoints = numel(fieldAxis); + +Sys.lwpp = 0.35; % mT + +ySim = pepper(Sys, Exp, Opt); +ySim = ySim/max(abs(ySim)); + +clf +plot(fieldAxis, ySim) + +%% My powder average (only for equivalent nuclei) + +mySys.g = Sys.g; +mySys.gFrame = Sys.gFrame; +mySys.dip = mt2mhz(-0.170); % MHz +mySys.J = mt2mhz(1e-3); % MHz +mySys.eeFrame = Sys.eeFrame; +mySys.nNuc = 3; +mySys.A = [0, 0, 0, 9, 9.4, 12.8]; % MHz +mySys.AFrame = [0 0 0 60 -90 0]*pi/180; +mySys.lw1 = 3.785; % mT +mySys.lw1 = 1.5; % mT +mySys.lw2 = 0.323; % mT +mySys.lw2 = 0.35; % mT +% mySys.mwFreq = mwFreq; +% mySys.x = fieldAxis; +mySys.nTheta = 20; +mySys.nPhi = 10; + +% tic +% [myySim, gax, gInh1, gInh2, gax1, gInh11, gax2, gInh22] = mytrepr(mySys); + +% myySim = mytrepr(mySys); +% toc + +% hold on +% plot(fieldAxis, myySim) + +% FitOpt.maxTime = 0.1; +FitOpt.TolFun = 1e-4; +FitOpt.TolEdgeLength = 1e-4; +FitOpt.CalculateUncertainties = 0; + +% load('S:/projects/zech_psi/data/processed/ZePSI-E-007015.mat'); +% % clf +% % h = ScrollableAxes(); +% % plot(h, x{2}, x{1}, y'); +% xdata = x{2}/10; % mT +% ydata = y(500, :); +% ydata = ydata/max(abs(ydata)); +% +% clf +% plot(ydata) +% hold on +% plot(myySim) + +%% + +pathFolder = "/net/storage/gianlum33/projects/oop_ciss_calculations/" + ... + "data/digitized/"; +pathX = pathFolder + "expData_zech_aStructuralModelFor_xBand.mat"; +pathQ = pathFolder + "expData_zech_aStructuralModelFor_qBand.mat"; +pathW = pathFolder + "expData_zech_aStructuralModelFor_wBand.mat"; + +importedData = load(pathX); +xX = importedData.x; +yX = importedData.y; +importedData = load(pathQ); +xQ = importedData.x; +yQ = importedData.y; +importedData = load(pathW); +xW = importedData.x; +yW = importedData.y; + + +Vary.lw1 = 1; +Vary.lw2 = 0.3; + +ydata = {yX, yQ}; +mySys.mwFreqX = 9.7; +mySys.mwFreqQ = 34; +mySys.xX = fieldAxis; +mySys.xQ = fieldAxis*mySys.mwFreqQ/mySys.mwFreqQ; + +tic +ySim = mytreprXQW(mySys); +%Fit = +% esfit(ydata, @mytreprXQW, {mySys}, {Vary}, FitOpt); +toc +%% +clf +plot(ydata) +hold on +plot(Fit.fit) + +ydata = {yX, yQ}; + + +%% + +function data = mytreprXQW(Sys) +Sys.mwFreq = Sys.mwFreqX; +Sys.x = Sys.xX; +data{1} = mytrepr(Sys); +Sys.mwFreq = Sys.mwFreqQ; +Sys.x = Sys.xQ; +data{2} = mytrepr(Sys); +% Sys.mwFreq = Sys.mwFreqW; +% Sys.x = Sys.xW; +% data{3} = mytrepr(Sys); +end + +% function [ySim, gax, gInh1, gInh2, gax1, gInh11, gax2, gInh22] = mytrepr(Sys) +function ySim = mytrepr(Sys) + fieldAxis = Sys.x; + Bmean = mean(fieldAxis); + dip = Sys.dip; + JJ = Sys.J; + mwFreq = Sys.mwFreq; + nTheta = Sys.nTheta; + nPhi = Sys.nPhi; + if isfield(Sys, 'nNuc') + nNuc = Sys.nNuc; + else + nNuc = 0; + end + nHfiLine = nNuc + 1; + + % Parameters for g broadening + lw1 = mt2mhz(Sys.lw1); + lw2 = mt2mhz(Sys.lw2); + % The g-factor linewidth + glw1 = w2gFunc(Bmean, lw1); + glw2 = w2gFunc(Bmean, lw2); + % Spacing between g-values + dgax1 = glw1 / 20; + dgax2 = glw2 / 20; + resLw = min(lw1, lw2)*6e-1*1e-3; % GHz + + % Grid + [thetas, phis] = createthetaphigrid(nTheta, nPhi); + nSolidAngle = nTheta*nPhi; + + % Direction of B0 + nVers = ang2vec(ones(nTheta, 1)*phis, thetas*ones(1, nPhi)); + % Effective g-values + g1Tensor = rotatematrix(diag(Sys.g(1, :)), Sys.gFrame(1, :)); + g1 = sqrt( sum( (g1Tensor*nVers).^2, 1)); + g2Tensor = rotatematrix(diag(Sys.g(2, :)), Sys.gFrame(2, :)); + g2 = sqrt( sum( (g2Tensor*nVers).^2, 1)); + % Dipolar interaction + zD = erot(Sys.eeFrame)*[0, 0, 1]'; + dd = dipFunc(dip, nVers, zD); + + if nNuc > 0 + [APlus, AMinus] = calculateaplusaminusnohfi(... + Sys.A, Sys.AFrame, nVers); + else + APlus = zeros(nSolidAngle, 1); + AMinus = zeros(nSolidAngle, 1); + end + + ySim = zeros(numel(fieldAxis), 1); + parfor ii = 1:nSolidAngle + nVers = ang2vec(ones(nTheta, 1)*phis, thetas*ones(1, nPhi)); + + %{ + [gax, gInh1, gInh2] = ... + creategaxis(g1(ii), g2(ii), glw1, glw2, dgax2); + ngax = numel(gax); + % "Probability matrix" of a certain spin interacting with another + gaussianFactor = gInh1'*gInh2; + gaussianFactor = gaussianFactor/sum(gaussianFactor, 'all'); + [gaussianFactor, idxs1, idxs2] = restrictgaussianfactor(... + gaussianFactor, gInh1, gInh2); + gaussianFactor = gaussianFactor(:)'; + + gPlus = 1/2*(repmat(gax', [1, ngax]) + repmat(gax, [ngax, 1])); + gPlus = gPlus(idxs1, idxs2); + gPlus = gPlus(:)'; + gMinus = 1/2*(repmat(gax', [1, ngax]) - repmat(gax, [ngax, 1])); + gMinus = gMinus(idxs1, idxs2); + gMinus = gMinus(:)'; + %} + + %%{ + [gax1, gInh1] = creategaxis2(g1(ii), glw1, dgax1); + [gax2, gInh2] = creategaxis2(g2(ii), glw2, dgax2); + ngax1 = numel(gax1); + ngax2 = numel(gax2); + + gaussianFactor = gInh1'*gInh2; + gaussianFactor = gaussianFactor/sum(gaussianFactor, 'all'); + gaussianFactor = gaussianFactor(:)'; + + gPlus = 1/2*(repmat(gax1', [1, ngax2]) + repmat(gax2, [ngax1, 1])); + gPlus = gPlus(:)'; + gMinus = 1/2*(repmat(gax1', [1, ngax2]) - repmat(gax2, [ngax1, 1])); + gMinus = gMinus(:)'; + %} + + w0_ = g2wFunc(fieldAxis', gPlus); + deltaw_ = g2wFunc(fieldAxis', gMinus); + sintheta_ = sqrt( nVers(1, ii)^2 + nVers(2, ii)^2 ); + + quantNumNuc = -nNuc/2:1:nNuc/2; + signJmd = [-1, 1, -1, 1]; + signOmega = [-1, -1, 1, 1]; + signIntens = [1, -1, 1, -1]; + if nNuc > 0 + pascalMatrix = pascal(nHfiLine); + % Antidiag + pascalFactor = pascalMatrix(nHfiLine:nHfiLine - 1:end - 1); + else + pascalFactor = 1; + end + + for itrans = 1:4 + for ihfi = 1:nHfiLine + w0__ = w0_ + quantNumNuc(ihfi)*APlus(ii); + deltaw__ = deltaw_ + quantNumNuc(ihfi)*AMinus(ii); + Omega__ = hypot(deltaw__, JJ+dd(ii)/2); + wReson = w0__ + signJmd(itrans)*(JJ - dd(ii)) + ... + signOmega(itrans)*Omega__; + + intensityReson = signIntens(itrans)*1/8*... + (deltaw__.^2)./(Omega__.^2); + trSignal__ = gaussianbs(wReson*1e-3, mwFreq, resLw, "lwpp"); + trSignal__ = intensityReson.*trSignal__*... + pascalFactor(ihfi).*gaussianFactor; + ySim = ySim + sum(trSignal__, 2)*sintheta_; + end + end + %} + end + %} + ySim = ySim/max(abs(ySim)); + +end + +function freq = g2wFunc(B0, g) + % Expected input: B0 in mT + % Output: frequency nu in MHz + freq = bmagn*B0/planck*g*1e-9; +end + +function g = w2gFunc(B0, freq) + % Expected input: B0 in mT + % Output: frequency nu in MHz + g = planck/bmagn/B0*freq*1e9; +end + +function dd = dipFunc(dip, nVers, zD) + % Dipolar interaction + % Makes use of the fact that cos(thetaD) = dotProduct(B0, zD) + % Expected input: + % dip: 1 x 1 + % nVers: 3 x nTheta x nPhi + % zD: 3 x 1 + dd = dip*((sum(nVers.*zD)).^2 - 1/3); +end + +function [thetas, phis] = createthetaphigrid(nTheta, nPhi) + + thetas = linspace(0, 180, nTheta + 2)*pi/180; + thetas = thetas(2:end - 1); + thetas = thetas'; + phis = linspace(0, 180, nPhi + 1)*pi/180; + phis = phis(1:end - 1); + +end + +function newMat = rotatematrix(mat, euAngles) + % newMat = R*mat*transpose(R) + % euAngles are the ones given in the Easyspin convention + + euMatrix = erot(euAngles)'; + newMat = euMatrix*mat*transpose(euMatrix); + +end + +function [APlus, AMinus] = calculateaplusaminusnohfi(A, AFrame, nVers) + % For spin 1 + Ahfi1Tensor = rotatematrix(diag(A(1, 1:3)), AFrame(1, 1:3)); + Ahfi1 = squeeze( ... + sqrt( sum( (pagemtimes(Ahfi1Tensor', nVers)).^2))); + % For spin 2 + Ahfi2Tensor = rotatematrix(diag(A(1, 4:6)), AFrame(1, 4:6)); + Ahfi2 = squeeze( ... + sqrt( sum( (pagemtimes(Ahfi2Tensor', nVers)).^2))); + + APlus = (Ahfi1 + Ahfi2)/2; % MHz + AMinus = (Ahfi1 - Ahfi2)/2; % MHz +end + +function [gax, gInh1, gInh2] = creategaxis(g1, g2, glw1, glw2, dgax) + % Here glw1 and glw2 are the lwpp, therefore the variance will be + % lwpp*2 + xxFactor = 1; + xmin = min([g1 - xxFactor*glw1, g2 - xxFactor*glw2]); + xmax = max([g1 + xxFactor*glw1, g2 + xxFactor*glw2]); + gax = xmin:dgax:xmax; + + % Inhomogeneously broadened gaussian distributions + gInh1 = gaussian(gax, g1, glw1); + gInh2 = gaussian(gax, g2, glw2); +end + +function [gax, gInh] = creategaxis2(g, glw, dgax) + % Here glw1 and glw2 are the lwpp, therefore the variance will be + % lwpp*2 + gax = (g - glw):dgax:(g + glw); + + % Inhomogeneously broadened gaussian distributions + normTerm = sqrt(2/pi)/glw; + gInh = normTerm*exp(-2 * (gax - g).^2 ./ glw^2); + gInh = gaussian(gax, g, glw); + + +end + +function [newMatr, idxs1, idxs2] = restrictgaussianfactor(matr, xx1, xx2) + [~, idxMax1] = max(xx1); + [~, idxMax2] = max(xx2); + [~, idxFwhm1] = min(abs(matr(:, idxMax2) - max(matr(:))/2)); + idxDxFwhm1 = abs(idxMax1 - idxFwhm1); + [~, idxFwhm2] = min(abs(matr(idxMax1, :) - max(matr(:))/2)); + idxDxFwhm2 = abs(idxMax2 - idxFwhm2); + + xxFactor = 2; + dx1 = round(xxFactor*idxDxFwhm1); + dx2 = round(xxFactor*idxDxFwhm2); + idxs1 = max(idxMax1 - dx1, 1):... + min(idxMax1 + dx1, numel(xx1)); + idxs2 = max(idxMax2 - dx2, 1):... + min(idxMax2 + dx2, numel(xx1)); + newMatr = matr(idxs1, idxs2); +end + +function y1 = gaussianbs(wReson, mwFreq, c, mode) + arguments + wReson + mwFreq + c (1, 1) double + mode string = "lwpp" + end + + normTerm = sqrt(2/pi)/c; + y1 = normTerm*exp(-2 * (wReson - mwFreq).^2 ./ c^2); + +end diff --git a/zech_gBroadening_leastSquareFit.m b/zech_gBroadening_leastSquareFit.m index f3f440bc65f8f6726e9d88a7a57ba3f78b1ec040..173851cafbcf6885a4906c9a7abfb7a106580bc8 100755 --- a/zech_gBroadening_leastSquareFit.m +++ b/zech_gBroadening_leastSquareFit.m @@ -17,7 +17,7 @@ Sys.J = (-1/2)*unitconvert(1e-3,'mT->MHz'); % MHz Sys.dip = unitconvert(0.170,'mT->MHz')/1.5; % MHz Sys.initState = 'singlet'; -fieldAxis = linspace(343.6, 347.6, 501); % GHz +fieldAxis = linspace(343.635, 347.635, 301); % GHz mwFreq = 9.7; % GHz Opt.GridSize = [91 0]; @@ -44,25 +44,63 @@ mySys.gFrame = Sys.gFrame; mySys.dip = mt2mhz(-0.170); % MHz mySys.J = mt2mhz(1e-3); % MHz mySys.eeFrame = Sys.eeFrame; -mySys.lw1 = 0.35; % mT +mySys.nNuc = 3; +mySys.A = [0, 0, 0, 9, 9.4, 12.8]; % MHz +mySys.AFrame = [0 0 0 60 -90 0]*pi/180; +mySys.lw1 = 3.785; % mT +mySys.lw1 = 1.5; % mT +mySys.lw2 = 0.323; % mT mySys.lw2 = 0.35; % mT mySys.mwFreq = mwFreq; mySys.x = fieldAxis; mySys.nTheta = 20; -mySys.nPhi = 20; +mySys.nPhi = 10; + +% tic +% [myySim, gax, gInh1, gInh2, gax1, gInh11, gax2, gInh22] = mytrepr(mySys); -tic myySim = mytrepr(mySys); -toc +% toc + +% hold on +% plot(fieldAxis, myySim) +% FitOpt.maxTime = 0.1; +FitOpt.TolFun = 1e-4; +FitOpt.TolEdgeLength = 1e-4; +FitOpt.CalculateUncertainties = 0; + +load('S:/projects/zech_psi/data/processed/ZePSI-E-007015.mat'); +% clf +% h = ScrollableAxes(); +% plot(h, x{2}, x{1}, y'); +xdata = x{2}/10; % mT +ydata = y(500, :); +ydata = ydata/max(abs(ydata)); + +clf +plot(ydata) hold on -plot(fieldAxis, myySim) +plot(myySim) +%% + +Vary.lw1 = 1; +Vary.lw2 = 0.3; + +tic +% Fit = esfit(ydata, @mytrepr, {mySys}, {Vary}, FitOpt); +toc + +clf +plot(ydata) +hold on +plot(Fit.fit) %% +% function [ySim, gax, gInh1, gInh2, gax1, gInh11, gax2, gInh22] = mytrepr(Sys) function ySim = mytrepr(Sys) - fieldAxis = Sys.x; Bmean = mean(fieldAxis); dip = Sys.dip; @@ -84,9 +122,9 @@ function ySim = mytrepr(Sys) glw1 = w2gFunc(Bmean, lw1); glw2 = w2gFunc(Bmean, lw2); % Spacing between g-values - dgax = min(glw1, glw2) / 10; - resLw = min(lw1, lw2)*1e-1*1e-3; % GHz - + dgax1 = glw1 / 20; + dgax2 = glw2 / 20; + resLw = min(lw1, lw2)*6e-1*1e-3; % GHz % Grid [thetas, phis] = createthetaphigrid(nTheta, nPhi); @@ -114,16 +152,17 @@ function ySim = mytrepr(Sys) ySim = zeros(numel(fieldAxis), 1); parfor ii = 1:nSolidAngle nVers = ang2vec(ones(nTheta, 1)*phis, thetas*ones(1, nPhi)); + + %{ [gax, gInh1, gInh2] = ... - creategaxis(g1(ii), g2(ii), glw1, glw2, dgax); + creategaxis(g1(ii), g2(ii), glw1, glw2, dgax2); ngax = numel(gax); - % "Probability matrix" of a certain spin interacting with another - gaussianFactors = gInh1'*gInh2; - gaussianFactors = gaussianFactors/sum(gaussianFactors, 'all'); - [gaussianFactors, idxs1, idxs2] = restrictgaussianfactors(... - gaussianFactors, gInh1, gInh2); - gaussianFactors = gaussianFactors(:)'; + gaussianFactor = gInh1'*gInh2; + gaussianFactor = gaussianFactor/sum(gaussianFactor, 'all'); + [gaussianFactor, idxs1, idxs2] = restrictgaussianfactor(... + gaussianFactor, gInh1, gInh2); + gaussianFactor = gaussianFactor(:)'; gPlus = 1/2*(repmat(gax', [1, ngax]) + repmat(gax, [ngax, 1])); gPlus = gPlus(idxs1, idxs2); @@ -131,6 +170,24 @@ function ySim = mytrepr(Sys) gMinus = 1/2*(repmat(gax', [1, ngax]) - repmat(gax, [ngax, 1])); gMinus = gMinus(idxs1, idxs2); gMinus = gMinus(:)'; + %} + + %%{ + [gax1, gInh1] = creategaxis2(g1(ii), glw1, dgax1); + [gax2, gInh2] = creategaxis2(g2(ii), glw2, dgax2); + ngax1 = numel(gax1); + ngax2 = numel(gax2); + + gaussianFactor = gInh1'*gInh2; + gaussianFactor = gaussianFactor/sum(gaussianFactor, 'all'); + gaussianFactor = gaussianFactor(:)'; + + gPlus = 1/2*(repmat(gax1', [1, ngax2]) + repmat(gax2, [ngax1, 1])); + gPlus = gPlus(:)'; + gMinus = 1/2*(repmat(gax1', [1, ngax2]) - repmat(gax2, [ngax1, 1])); + gMinus = gMinus(:)'; + %} + w0_ = g2wFunc(fieldAxis', gPlus); deltaw_ = g2wFunc(fieldAxis', gMinus); sintheta_ = sqrt( nVers(1, ii)^2 + nVers(2, ii)^2 ); @@ -159,12 +216,13 @@ function ySim = mytrepr(Sys) (deltaw__.^2)./(Omega__.^2); trSignal__ = gaussianbs(wReson*1e-3, mwFreq, resLw, "lwpp"); trSignal__ = intensityReson.*trSignal__*... - pascalFactor(ihfi).*gaussianFactors; + pascalFactor(ihfi).*gaussianFactor; ySim = ySim + sum(trSignal__, 2)*sintheta_; end end - + %} end + %} ySim = ySim/max(abs(ySim)); end @@ -237,8 +295,20 @@ function [gax, gInh1, gInh2] = creategaxis(g1, g2, glw1, glw2, dgax) gInh2 = gaussian(gax, g2, glw2); end +function [gax, gInh] = creategaxis2(g, glw, dgax) + % Here glw1 and glw2 are the lwpp, therefore the variance will be + % lwpp*2 + gax = (g - glw):dgax:(g + glw); + + % Inhomogeneously broadened gaussian distributions + normTerm = sqrt(2/pi)/glw; + gInh = normTerm*exp(-2 * (gax - g).^2 ./ glw^2); + gInh = gaussian(gax, g, glw); + + +end -function [newMatr, idxs1, idxs2] = restrictgaussianfactors(matr, xx1, xx2) +function [newMatr, idxs1, idxs2] = restrictgaussianfactor(matr, xx1, xx2) [~, idxMax1] = max(xx1); [~, idxMax2] = max(xx2); [~, idxFwhm1] = min(abs(matr(:, idxMax2) - max(matr(:))/2));