diff --git a/.gitignore b/.gitignore index 3e3461a..392ae2d 100644 --- a/.gitignore +++ b/.gitignore @@ -1 +1,3 @@ *.asv +*.pdf +*.xml diff --git a/EPR_script.m b/EPR_script.m deleted file mode 100644 index d207223..0000000 --- a/EPR_script.m +++ /dev/null @@ -1,217 +0,0 @@ -% high-spin S=1 simulation -% Inputs requested in command line at certain points - -clear variables -close all - - % window positions (currently optimised for dual WQHD with main on right) - % also uncomment all figure(gcf) when working with single monitor -% Give desired position of figure window as number of pixels [pos_x pos_y size_x size_y]: -position = [-1250,50,1200,800]; -% Give desired position of figure(2) window (will have two stacked subplots) -% as number of pixels [pos_x pos_y size_x size_y]: -position2 = [-2000,50,700,800]; -% Give desired position of figure(3) window (will contain EPR spectrum and -% simulation) as number of pixels [pos_x pos_y size_x size_y]: -position3 = [-1250,50,1200,600]; - -% specify dir for printing figures -figdir = './'; -% specifiy excel-file for saving parameters -table_path = 'example_results.xlsx'; - -%% loading Data -path = input('Path to dataset: ','s'); -load(path) - -whos % what variables have been loaded -params % what information is contained in the structure called 'params' - -% get name of dataset -dataname = string(extractBefore(extractAfter(path,asManyOfPattern(wildcardPattern + "/")),'.')); -% using Parallel Computing toolbox to speed up (check with "gpuDevice" if you can use this) -gpuData = gpuArray(Data); - -%% Baseline Correcting -% plot the raw data & check the number of points before the signal (pre-trigger) -plot(gpuData) -title('raw data') -set(gcf,'Position',position) - -% substract the pre-trigger -pre_trigger = input('Number of pre-trigger points: '); -signal_baseline_time = bsxfun(@minus, gpuData, mean(gpuData(1:pre_trigger,:))); -plot(signal_baseline_time) % plot the corrected data set -title('time corrected data') -set(gcf,'Position',position) -% figure(gcf) % bring figure to foreground - -ready = input('Proceed?'); - - % plot the transpose and check the number of points to the lower and higher fields of the signal -plot(signal_baseline_time.') -title('transposed time corrected data') -set(gcf,'Position',position) -% figure(gcf) % bring figure to foreground - - - % BASELINE correction -baseline_points = input('Number of baseline points (use smaller value from left and right): '); -l1 = mean(signal_baseline_time(:,1:baseline_points),2); % calculate the mean on the left along the time axis -l2 = mean(signal_baseline_time(:,end-baseline_points:end),2); %calculate the mean on the right along the time axis -baseline_time = (l1 +l2)/2; %take the average - -signal_baseline_time_field = bsxfun(@minus, signal_baseline_time, baseline_time); % subtract the background in the time-domain - - % plot the corrected data set -plot(signal_baseline_time_field.') -title('transposed fully corrected data') -set(gcf,'Position',position) -% figure(gcf) % bring figure to foreground - -clear ready -ready = input('Proceed?'); - - % plot the transpose to find the region of maximum signal. Use this below -plot(signal_baseline_time_field) -title('fully corrected data') -set(gcf,'Position',position) -% figure(gcf) % bring figure to foreground - - % contour plot: The index gives the number of contours -% contourf(signal_baseline_field_time,6) - - % NORMALISING -max_region = input('Region of the maximum signal as [x1:x2]: '); -% take the mean over the maxium region. You can decide how wide it is -signal_baseline_time_field_mean = (mean(signal_baseline_time_field(max_region,:))); -% normalise the amplitude to 1 -signal_baseline_time_field_mean_norm = signal_baseline_time_field_mean/max(signal_baseline_time_field_mean); - -%% Creating figure with two subplots -figure(2) -set(gcf,'PaperUnits','centimeters') -set(gcf,'Position',position2) -set(gcf,'InvertHardcopy','off','Color',[1 1 1]) -set(0,'DefaultAxesFontSize', 12,'DefaultAxesLineWidth',2) - -cont_or_surf = input('Should lower subplot be contour(1) or surface(2) plot? (1/2): '); -subplot(2,1,2) -if cont_or_surf == 1 - % contour plot: add the time and field axes - contourf(0.1*params.Field_Vector, TimeBase*1e6 ,signal_baseline_time_field,'LineColor','none') -elseif cont_or_surf == 2 - % surface plot: add the time and field axes - surf(0.1*params.Field_Vector, TimeBase*1e6 ,signal_baseline_time_field) - colormap default - shading interp -end - -xlabel('Magnetic Field / mT') -ylabel('Time / \mus') - -subplot(2,1,1) - % plot the spectrum -plot(0.1*params.Field_Vector,signal_baseline_time_field_mean_norm,'LineWidth',2) - -xlabel('Magnetic Field / mT') -axis('tight') -box off - -%% Simulation section - -Exp.mwFreq = params.mwFreq; % GHz -Exp.nPoints = length(params.Field_Vector); -Exp.CenterSweep = 0.1*[params.Field_Center params.Field_Sweep]; % mT (converted from Gauss) -Exp.Harmonic = 0; % zeroth harmonic - -init_proceed = 'n'; -while init_proceed == 'n' - % populations of the triplet sub-levels - % these need to be varied manually to get the right shape - Exp.Temperature = input('Input population of triplett sublevels as [T_x T_y T_z]: '); - % initial simulation settings - Sys.S = 1; % Total Spin - Sys.g = input('g value: '); % needs to be optimised - Sys.D = input('D and E value as [D E]: '); % mT, The D and E values need to be optimised - Sys.lw = input('Isotropic line broadening at FWHM as [Gaussian Lorentzian]: '); % mT, linewidth needs to be optimised - - [bfield,spec] = pepper(Sys,Exp); % perform a simulation with the parameters above - spec_norm = spec/max(spec); % normalize the simulation - - figure(3) - set (gcf,'PaperUnits','centimeters') - set (gcf,'Position',position3) % set the position, size and shape of the plot - set (gcf,'InvertHardcopy','off','Color',[1 1 1]) - set(0,'DefaultAxesFontSize', 16,'DefaultAxesLineWidth',1.5) - plot(0.1*params.Field_Vector,signal_baseline_time_field_mean_norm,'r', bfield,spec_norm,'b','LineWidth',1); - axis('tight') - legend('experimental','simulation') - legend boxoff - xlabel('Magnetic Field / mT') - ylabel('EPR signal / A. U.') - set(gca,'Box','Off', 'XMinorTick','On', 'YMinorTick','On', 'TickDir','Out', 'YColor','k') - pause(2); - init_proceed = input('Spectrum shape manually fitted? [y/n]: ','s'); -end - - % variation settings for simulation -Vary.g = 0.01; -Vary.D = [10 10]; -Vary.lw = [1 0]; - % further setup -FitOpt.Method = 'simplex fcn'; -FitOpt.Scaling = 'lsq'; - - % When you have got a good fit by eye, use esfit to optimise -simu_proceed = 'n'; -while simu_proceed == 'n' - % fitting routine - [BestSys,BestSpc] = esfit('pepper',signal_baseline_time_field_mean_norm,Sys,Vary,Exp,[],FitOpt); - % plot best fit - figure(3) - plot(0.1*params.Field_Vector,signal_baseline_time_field_mean_norm,'r',... - 0.1*params.Field_Vector,BestSpc,'b','LineWidth',1); - axis('tight') - legend('experimental','simulation') - legend boxoff - xlabel('Magnetic Field / mT') - ylabel('EPR signal / A. U.') - set(gca,'Box','Off', 'XMinorTick','On', 'YMinorTick','On', 'TickDir','Out', 'YColor','k') - - simu_proceed = input('Did the simulation converge? [y/n]: ','s'); - if simu_proceed == 'n' - simu_val = input('Do you want to repeat the simulation with new best values? [y/n]: ','s'); - if simu_val == 'y' - Sys.g = BestSys.g; - Sys.D = BestSys.D; - Sys.lw = BestSys.lw; - end - end -end - -%% printing figures -printing = input('Do you want to print figure(3)? [y/n]: ','s'); -if printing == 'y' - figure(3) - set(gcf,'Units','Inches'); - pos = get(gcf,'Position'); - set(gcf,'PaperPositionMode','Auto','PaperUnits','Inches','PaperSize',[pos(3), pos(4)]); - print(gcf,strcat(figdir,dataname),'-dpdf','-r0'); -end - -%% saving parameters - % concatenate data to existing table -table_old = readtable(table_path); -table_old.Properties.VariableNames = {'filename', 'date', 'pre-trigger', ... - 'baseline_points', 'max_area_left', 'max_area_right', 'T_x', 'T_y', 'T_z', ... - 'sim. g-value', 'sim_D', 'sim_E', 'sim_lw_gauss', 'sim_lw_lorentz'}; -% new data as table -table_new = table(dataname, string(datestr(clock)), pre_trigger, baseline_points, ... - max_region(1), max_region(end), Exp.Temperature(1), Exp.Temperature(2), Exp.Temperature(3), ... - BestSys.g, BestSys.D(1), BestSys.D(2), BestSys.lw(1), BestSys.lw(2), ... - 'VariableNames', {'filename', 'date', 'pre-trigger', 'baseline_points', ... - 'max_area_left', 'max_area_right', 'T_x', 'T_y', 'T_z', 'sim. g-value', ... - 'sim_D', 'sim_E', 'sim_lw_gauss', 'sim_lw_lorentz'}); -table_conc = [table_old;table_new]; -writetable(table_conc,table_path) diff --git a/TR_EPR_script.m b/TR_EPR_script.m new file mode 100644 index 0000000..e5a27f7 --- /dev/null +++ b/TR_EPR_script.m @@ -0,0 +1,24 @@ +clear variables +close all + +%Script for calling the functions of TR-EPR toolbox + +%path to dataset +datapath = 'C:\Users\lukas\Nextcloud\Uni\Bachelorarbeit\tr-epr-simulation\example_data.mat'; + +[raw_data,params] = load_matlab(datapath); + +[time_corr_data,params] = correct_time_baseline(raw_data,params); + +[full_corr_data,params] = correct_magnetic_baseline(time_corr_data,params); + +[norm_data,params] = normalize_data(full_corr_data,params); + +[params] = pre_simulation_TREPR(params); + +[params] = simulation_TREPR(params); + +writestruct(params,strcat(params.Path,"/",params.Name,".xml")); + +print_figure_pdf(full_corr_data,params,1) %print simuation figure +% print_figure_pdf(full_corr_data,params,1) %print 3D figure \ No newline at end of file diff --git a/correct_magnetic_baseline.m b/correct_magnetic_baseline.m new file mode 100644 index 0000000..bd1cd3b --- /dev/null +++ b/correct_magnetic_baseline.m @@ -0,0 +1,127 @@ +function [dataOUT,params] = correct_magnetic_baseline(dataIN,params) +%CORRECT_MAGNETIC_BASELINE UI for basline correction along field axis +% +% Usage: [dataOUT,params] = CORRECT_MAGNETIC_BASELINE(dataIN,params), where +% dataIN is a dataset loaded via the LOAD_MATLAB or LOAD_BRUKER function. +% +% The function will show the input data and offer an input field, where +% the number of field basline points should be set. It is also possible to +% cut the field axis on both sides by the number in the second input field. +% By pressing "Apply" the correction will be executed and the graph changes +% to the corrected data. The number of field baseline points and points, +% which were cut off, will also be appended to the params struct. +% By pressing "Reset" the graph will return to show the original data. +% Exit the function by pressing "Done". + +%% creating UI +fig = figure; +fig.Name = 'Correct Magnetic Baseline'; +fig.Units = 'Normalized'; +fig.Position = [.2 .2 .6 .6]; +fig.Tag = 'CorrMagBase'; + +%panel for plot +plotpanel = uipanel(fig); +plotpanel.Units = 'Normalized'; +plotpanel.Position = [.01 .06 .98 .92]; +%axes for plot +ax = axes(plotpanel); +ax.XLabel.String = 'Magnetic field'; +ax.YLabel.String = 'Intensity'; +%plot current data in figure with field as x axis +dataIN_transp = dataIN.'; +plot(ax,dataIN_transp) +axis tight + +%create push buttons +a = uicontrol(fig,'Style','pushbutton'); +a.String = 'Apply'; +a.Units = 'Normalized'; +a.Position = [.52 .01 .15 .05]; +a.FontUnits = 'Normalized'; +a.FontSize = 0.6; +a.Tag = 'Apply'; +a.Callback = @FieldApplyButtonPushed; + +r = uicontrol(fig,'Style','pushbutton'); +r.String = 'Reset'; +r.Units = 'Normalized'; +r.Position = [.68 .01 .15 .05]; +r.FontUnits = 'Normalized'; +r.FontSize = 0.6; +r.Tag = 'Reset'; +r.Callback = @FieldResetButtonPushed; + +d = uicontrol(fig,'Style','pushbutton'); +d.String = 'Done'; +d.Units = 'Normalized'; +d.Position = [.84 .01 .15 .05]; +d.FontUnits = 'Normalized'; +d.FontSize = 0.6; +d.Tag = 'Done'; +d.Callback = @FieldDoneButtonPushed; + +%create input fields +p1 = uicontrol(fig,'Style','edit'); +p1.String = 'No. points baseline'; +p1.Units = 'Normalized'; +p1.Position = [.01 .01 .24 .05]; +p1.HorizontalAlignment = 'left'; +p1.FontUnits = 'Normalized'; +p1.FontSize = 0.6; +p1.Tag = 'FieldPoints'; + +p2 = uicontrol(fig,'Style','edit'); +p2.String = 'No. points to cut'; +p2.Units = 'Normalized'; +p2.Position = [.26 .01 .24 .05]; +p2.HorizontalAlignment = 'left'; +p2.FontUnits = 'Normalized'; +p2.FontSize = 0.6; +p2.Tag = 'FieldPoints'; + +uicontrol(p1); %passes focus to input +uiwait(fig) + +%% Callback functions + function FieldApplyButtonPushed(~,event) + field_baseline = str2double(get(p1,'String')); + field_cut = str2double(get(p2,'String')); + %field baseline CUTTING + dataIN(:,1:field_cut) = []; + dataIN(:,end-field_cut:end) = []; + %field baseline CORRECTING + data_size = size(dataIN); + dataOUT = zeros(data_size); + baseline_mean_right = mean(dataIN(:,1:field_baseline),2); + baseline_mean_left = mean(dataIN(:,end-field_baseline:end),2); + baseline_mean = (baseline_mean_right + baseline_mean_left) / 2; + for n = 1:data_size(1) + dataOUT(n,:) = dataIN(n,:) - baseline_mean(n); + end + %plotting result with field as x axis + dataOUT_transp = dataOUT.'; + plot(ax,dataOUT_transp) + axis tight + %adjusting parameter + params.Field_Sweep = params.Field_Sweep - params.Field_Step*2*field_cut; + params.Field_Start = params.Field_Start + params.Field_Step*field_cut; + params.Field_End = params.Field_End - params.Field_Step*field_cut; + params.Field_Vector(:,1:field_cut) = []; + params.Field_Vector(:,end-field_cut:end) = []; + %writing parameter + params.No_field_cut_pts = field_cut; + params.No_field_basline_pts = field_baseline; + end + + function FieldResetButtonPushed(~,~) + plot(ax,dataIN_transp) + axis tight + end + + function FieldDoneButtonPushed(~,~) + close 'Correct Magnetic Baseline' + end + +end + diff --git a/correct_time_baseline.m b/correct_time_baseline.m new file mode 100644 index 0000000..eff1935 --- /dev/null +++ b/correct_time_baseline.m @@ -0,0 +1,101 @@ +function [dataOUT,params] = correct_time_baseline(dataIN,params) +%CORRECT_TIME_BASELINE UI for basline correction along time axis +% +% Usage: [dataOUT,params] = CORRECT_TIME_BASELINE(dataIN,params), where +% dataIN is a dataset loaded via the LOAD_MATLAB or LOAD_BRUKER function. +% +% The function will show the input data and offer an input field, where +% the number of pretrigger points should be set. By pressing "Apply" the +% correction will be executed and the graph changes to the corrected data. +% The number of pretigger points will also be appended to the params struct. +% By pressing "Reset" the graph will return to show the original data. +% Exit the function by pressing "Done". + +%% creating UI +fig = figure; +fig.Name = 'Correct Time Baseline'; +fig.Units = 'Normalized'; +fig.Position = [.2 .2 .6 .6]; +fig.Tag = 'CorrTimeBase'; + +%panel for plot +plotpanel = uipanel(fig); +plotpanel.Units = 'Normalized'; +plotpanel.Position = [.01 .06 .98 .92]; +%axes for plot +ax = axes(plotpanel); +ax.XLabel.String = 'Time'; +ax.YLabel.String = 'Intensity'; +%plot current data in figure +plot(ax,dataIN) +axis tight + +%create push buttons +a = uicontrol(fig,'Style','pushbutton'); +a.String = 'Apply'; +a.Units = 'Normalized'; +a.Position = [.52 .01 .15 .05]; +a.FontUnits = 'Normalized'; +a.FontSize = 0.6; +a.Tag = 'Apply'; +a.Callback = @TimeApplyButtonPushed; + +r = uicontrol(fig,'Style','pushbutton'); +r.String = 'Reset'; +r.Units = 'Normalized'; +r.Position = [.68 .01 .15 .05]; +r.FontUnits = 'Normalized'; +r.FontSize = 0.6; +r.Tag = 'Reset'; +r.Callback = @TimeResetButtonPushed; + +d = uicontrol(fig,'Style','pushbutton'); +d.String = 'Done'; +d.Units = 'Normalized'; +d.Position = [.84 .01 .15 .05]; +d.FontUnits = 'Normalized'; +d.FontSize = 0.6; +d.Tag = 'Done'; +d.Callback = @TimeDoneButtonPushed; + +%create input field +inp = uicontrol(fig,'Style','edit'); +inp.String = 'No. points baseline'; +inp.Units = 'Normalized'; +inp.Position = [.01 .01 .5 .05]; +inp.HorizontalAlignment = 'left'; +inp.FontUnits = 'Normalized'; +inp.FontSize = 0.6; +inp.Tag = 'TimePoints'; + +uicontrol(inp); %passes focus to input +uiwait(fig) + +%% Callback functions + function TimeApplyButtonPushed(~,~) + pretrigger = str2double(get(inp,'String')); + %timeline CORRECTING + data_size = size(dataIN); + dataOUT = zeros(data_size); + for n = 1:data_size(2) + column_mean = mean(dataIN(1:pretrigger,n)); + dataOUT(:,n) = dataIN(:,n) - column_mean; + end + %plotting result + plot(ax,dataOUT) + axis tight + %writing parameter + params.pretrigger = pretrigger; + end + + function TimeResetButtonPushed(~,~) + plot(ax,dataIN) + axis tight + end + + function TimeDoneButtonPushed(~,~) + close 'Correct Time Baseline' + end + +end + diff --git a/example_data.xml b/example_data.xml new file mode 100644 index 0000000..60c0d9f --- /dev/null +++ b/example_data.xml @@ -0,0 +1,11766 @@ + + + 3500 + 2600 + 5 + 100 + 20 + 2200 + 4800 + 2200 + 2205 + 2210 + 2215 + 2220 + 2225 + 2230 + 2235 + 2240 + 2245 + 2250 + 2255 + 2260 + 2265 + 2270 + 2275 + 2280 + 2285 + 2290 + 2295 + 2300 + 2305 + 2310 + 2315 + 2320 + 2325 + 2330 + 2335 + 2340 + 2345 + 2350 + 2355 + 2360 + 2365 + 2370 + 2375 + 2380 + 2385 + 2390 + 2395 + 2400 + 2405 + 2410 + 2415 + 2420 + 2425 + 2430 + 2435 + 2440 + 2445 + 2450 + 2455 + 2460 + 2465 + 2470 + 2475 + 2480 + 2485 + 2490 + 2495 + 2500 + 2505 + 2510 + 2515 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-0.075305 + 0.0032646 + -0.032206 + -0.04368 + 0.028433 + 0.025328 + -0.055956 + -0.053406 + 0.045295 + + 1 + 2 + 2150 + 70 + 8 + 0 + + 0 + 0.71429 + 0.28571 + + 1 + 1.9934 + 2150.3379 + 66.695461 + 9 + 0 + 0 + 0.55912 + 0.44088 + 1 + + diff --git a/example_results.xlsx b/example_results.xlsx deleted file mode 100644 index 7f6af96..0000000 Binary files a/example_results.xlsx and /dev/null differ diff --git a/figure_testing.m b/figure_testing.m new file mode 100644 index 0000000..edf9598 --- /dev/null +++ b/figure_testing.m @@ -0,0 +1,65 @@ +%% function for testing of uifigures and buttons +function [] = figure_testing() +%% figure with "Apply", "Reset" and "Done" button +%create figure +fig = figure; +fig.Name = 'Test Window'; +fig.Units = 'Normalized'; +fig.Position = [.2 .2 .6 .6]; +fig.Tag = 'Test Window'; + +%create push buttons +a = uicontrol(fig,'Style','pushbutton'); +a.String = 'Apply'; +a.Units = 'Normalized'; +a.Position = [.52 .01 .15 .05]; +a.FontUnits = 'Normalized'; +a.FontSize = 0.6; +a.Tag = 'Apply'; +a.Callback = @ApplyButtonPushed; + +r = uicontrol(fig,'Style','pushbutton'); +r.String = 'Reset'; +r.Units = 'Normalized'; +r.Position = [.68 .01 .15 .05]; +r.FontUnits = 'Normalized'; +r.FontSize = 0.6; +r.Tag = 'Reset'; +r.Callback = @ResetButtonPushed; + +d = uicontrol(fig,'Style','pushbutton'); +d.String = 'Done'; +d.Units = 'Normalized'; +d.Position = [.84 .01 .15 .05]; +d.FontUnits = 'Normalized'; +d.FontSize = 0.6; +d.Tag = 'Done'; +d.Callback = @DoneButtonPushed; + +%create input field +inp = uicontrol(fig,'Style','edit'); +inp.Units = 'Normalized'; +inp.Position = [.01 .01 .5 .05]; +inp.HorizontalAlignment = 'left'; +inp.FontUnits = 'Normalized'; +inp.FontSize = 0.6; +% inp.Tag = 'input'; + +uicontrol(inp); %passes focus to input + +%% Callback functions + function ApplyButtonPushed(src,event) + out = get(inp,'String'); + txt = strcat("Applied correction by ",out," points!"); + disp(txt) + end + + function ResetButtonPushed(src,event) + disp('Resetted data!') + end + + function DoneButtonPushed(src,event) + close 'Test Window' + end + +end diff --git a/load_bruker.m b/load_bruker.m new file mode 100644 index 0000000..b6dd349 --- /dev/null +++ b/load_bruker.m @@ -0,0 +1,66 @@ +function [Data,params] = load_bruker(path) +%LOAD_MATLAB imports TR-EPR data recorded with Bruker's xEPR +% Usage: ['data_as_double','struct_with_parameters'] = load_bruker('C:/full/path/to/file.mat') +% +% Imports data recorded by xEPR, where x axis is time and y axis is +% magnetic field. +% PATH can be either pointing to .DSC or .DTA, but both need to be there +% and in the same folder. PATH must also contain forwardslashes only. +% The params struct contains metadata of the measurement and is displayed +% in the command window when calling the function. +% +% Note that this funtion is dependent on easyspin. +% +% Example for params output: +% params = +% +% struct with fields: Units +% +% Field_Center: 3500 G +% Field_Sweep: 2700 G +% Field_Step: 5 G +% Accumulations: 100 - +% laser_shotreprate: 20 - +% Field_Start: 2150 G +% Field_End: 4850 G +% Field_Vector: [1×540 double] G +% mwFreq: 9.6845 GHz +% mwPower: 0.2000 W +% QValue: 22800 - +% mwAtten: 30 dB +% mwFreqs: [681×1 double] GHz +% TimeBase: [1×10001 double] s +% Path: '/some/path/' - +% Name: 'example_data' - + +%correct \ for / +corrpath = replace(path,"\","/"); + +%load Bruker data with help of easyspin +[bruker_axes,Data,bruker_params] = eprload(corrpath); + +%assign metadata to custom params struct +params.Field_Center = bruker_params.YMIN + 0.5*bruker_params.YWID; +params.Field_Sweep = bruker_params.YWID; +params.Field_Step = bruker_params.YWID / (bruker_params.YPTS-1); +params.Accumulations = bruker_params.AVGS; +params.laser_shotreprate = "NOT RECORDED"; +params.Field_Start = bruker_params.YMIN; +params.Field_End = bruker_params.YMIN + bruker_params.YWID; +params.Field_Vector = cell2mat(bruker_axes(1,2)); +params.mwFreq = bruker_params.MWFQ / 1e9; +params.mwPower = bruker_params.MWPW * 1e3; +params.QValue = "NOT RECORDED"; +params.mwAtten = str2double(extractBefore(string(bruker_params.PowerAtten),' ')); +params.mwFreqs = "NOT RECORDED"; +params.TimeBase = (bruker_params.XMIN:(bruker_params.XWID/bruker_params.XPTS):(bruker_params.XMIN+bruker_params.XWID)) .* 1e-9; + +%get filename for further documentation and exporting figures +[datapath,dataname,~] = fileparts(corrpath); +params.Path = datapath; +params.Name = dataname; + +%echo what information is contained in the structure called 'params' +params +end + diff --git a/load_matlab.m b/load_matlab.m new file mode 100644 index 0000000..e07a977 --- /dev/null +++ b/load_matlab.m @@ -0,0 +1,47 @@ +function [Data,params] = load_matlab(path) +%LOAD_MATLAB imports EPR data recorded with MATLAB script +% Usage: ['data_as_double','struct_with_parameters'] = load_matlab('C:/full/path/to/file.mat') +% +% Imports data exported from MATLAB workspace and extracts the filename. +% Input has to be the full path to file with forwardslashes as char or +% string. The extracted name is appended to the 'params' struct, whos +% contents are displayed in the command window afterwards. +% +% Example for params output: +% params = +% +% struct with fields: Units +% +% Field_Center: 3500 G +% Field_Sweep: 2700 G +% Field_Step: 5 G +% Accumulations: 100 - +% laser_shotreprate: 20 - +% Field_Start: 2150 G +% Field_End: 4850 G +% Field_Vector: [1×540 double] G +% mwFreq: 9.6845 GHz +% mwPower: 0.2000 W +% QValue: 22800 - +% mwAtten: 30 dB +% mwFreqs: [681×1 double] GHz +% TimeBase: [1×10001 double] s +% Path: '/some/path/' - +% Name: 'example_data' - + +%correct \ for / +corrpath = replace(path,"\","/"); + +%load data and write TimeBase in params +load(corrpath,'Data','params','TimeBase') +params.TimeBase = TimeBase; + +%get filename for further documentation and exporting figures +[datapath,dataname,~] = fileparts(corrpath); +params.Path = datapath; +params.Name = dataname; + +%echo what information is contained in the structure called 'params' +params +end + diff --git a/normalize_data.m b/normalize_data.m new file mode 100644 index 0000000..81b3eab --- /dev/null +++ b/normalize_data.m @@ -0,0 +1,109 @@ +function [dataOUT,params] = normalize_data(dataIN,params) +%NORMALISE_DATA normalizes data by max of region +% +% Usage: [dataOUT,params] = NORMALISE_DATA(dataIN,params), where dataIN +% is a dataset loaded via the LOAD_MATLAB or LOAD_BRUKER function. +% +% The function will show the input data and offer two input fields, where +% the left and right borders of the maximum's region should be set. +% By pressing "Apply" the normalization will be executed and the graph +% changes to the normalized data. The borders of the maximum region and +% the mean of maximums will also be appended to the params struct. +% By pressing "Reset" the graph will return to show the original data. +% Exit the function by pressing "Done". + +%% creating UI +fig = figure; +fig.Name = 'Normalize Data'; +fig.Units = 'Normalized'; +fig.Position = [.2 .2 .6 .6]; +fig.Tag = 'Normalize'; + +%panel for plot +plotpanel = uipanel(fig); +plotpanel.Units = 'Normalized'; +plotpanel.Position = [.01 .06 .98 .92]; +%axes for plot +ax = axes(plotpanel); +ax.XLabel.String = 'Time'; +ax.YLabel.String = 'Intensity'; +%plot current data in figure with time as x axis +plot(ax,dataIN) +axis tight + +%create push buttons +a = uicontrol(fig,'Style','pushbutton'); +a.String = 'Apply'; +a.Units = 'Normalized'; +a.Position = [.52 .01 .15 .05]; +a.FontUnits = 'Normalized'; +a.FontSize = 0.6; +a.Tag = 'Apply'; +a.Callback = @NormApplyButtonPushed; + +r = uicontrol(fig,'Style','pushbutton'); +r.String = 'Reset'; +r.Units = 'Normalized'; +r.Position = [.68 .01 .15 .05]; +r.FontUnits = 'Normalized'; +r.FontSize = 0.6; +r.Tag = 'Reset'; +r.Callback = @NormResetButtonPushed; + +d = uicontrol(fig,'Style','pushbutton'); +d.String = 'Done'; +d.Units = 'Normalized'; +d.Position = [.84 .01 .15 .05]; +d.FontUnits = 'Normalized'; +d.FontSize = 0.6; +d.Tag = 'Done'; +d.Callback = @NormDoneButtonPushed; + +%create input fields +p1 = uicontrol(fig,'Style','edit'); +p1.String = 'Left point of max region'; +p1.Units = 'Normalized'; +p1.Position = [.01 .01 .24 .05]; +p1.HorizontalAlignment = 'left'; +p1.FontUnits = 'Normalized'; +p1.FontSize = 0.6; +p1.Tag = 'MaxRegionLeft'; + +p2 = uicontrol(fig,'Style','edit'); +p2.String = 'Right point of max region'; +p2.Units = 'Normalized'; +p2.Position = [.25 .01 .24 .05]; +p2.HorizontalAlignment = 'left'; +p2.FontUnits = 'Normalized'; +p2.FontSize = 0.6; +p2.Tag = 'MaxRegionRight'; + +uicontrol(p1); %passes focus to first input +uiwait(fig) + +%% Callback functions + function NormApplyButtonPushed(~,~) + left_point = str2double(get(p1,'String')); + right_point = str2double(get(p2,'String')); + %take mean of each field line between specified min and max time + maxima_mean = mean(dataIN([left_point right_point],:)); + %normalize amplitude to 1 by dividing by max of means + dataOUT = dataIN / max(maxima_mean); + %plotting result with time as x axis + plot(ax,dataOUT) + axis tight + %writing parameter + params.region_of_max = [left_point right_point]; + params.max_mean = maxima_mean / max(maxima_mean); + end + + function NormResetButtonPushed(~,~) + plot(ax,dataIN) + axis tight + end + + function NormDoneButtonPushed(~,~) + close 'Normalize Data' + end + +end diff --git a/pentacene_355nm_481pt.DSC b/pentacene_355nm_481pt.DSC new file mode 100644 index 0000000..533f963 --- /dev/null +++ b/pentacene_355nm_481pt.DSC @@ -0,0 +1,118 @@ +#DESC 1.2 * DESCRIPTOR INFORMATION *********************** +* +* Dataset Type and Format: +* +DSRC EXP +BSEQ BIG +IKKF REAL +XTYP IDX +YTYP IGD +ZTYP NODATA +* +* Item Formats: +* +IRFMT D +YFMT D +* +* Data Ranges and Resolutions: +* +XPTS 1024 +XMIN 0.000000 +XWID 10230.000000 +YPTS 481 +YMIN 2799.991821 +YWID 1199.999976 +* +* Documentational Text: +* +TITL 'pentacene_355nm_481pt' +IRNAM 'Intensity' +XNAM 'Time' +YNAM 'Field' +IRUNI '' +XUNI 'ns' +YUNI 'G' +* +************************************************************ +* +#SPL 1.2 * STANDARD PARAMETER LAYER +* +OPER xuser +DATE 04/14/21 +TIME 15:27:19 +CMNT +SAMP +SFOR +STAG C +EXPT CW +OXS1 TADC +AXS1 ETIM +AXS2 B0VL +AXS3 +A2RS 481 +A2CT 0.34 +A2SW 0.12 +MWFQ 9.625755e+09 +MWPW 0.0006331 +AVGS 30 +* +************************************************************ +* +#DSL 1.0 * DEVICE SPECIFIC LAYER +* + +.DVC acqStart, 1.0 + + +.DVC fieldCtrl, 1.0 + +AllegroMode False +Delay 0.0 s +FieldFlyback On +FieldWait Wait LED off +GFactor 2.000000 +MeasuringHall False +NbPoints 481 +RampCenter 3400.00 G +RampData G +RampWidth 1200.0 G +SetToSampleG False +StaticField 2800.000 G +StaticFieldMon 3480.000 G +SweepDirection Up +WidthTM 200.0 G + +.DVC freqCounter, 1.0 + +FrequencyMon 9.625755 GHz +QMonitBridge On + +.DVC mwBridge, 1.0 + +AcqFineTuning Never +AcqScanFTuning Off +AcqSliceFTuning Off +BridgeCalib 100.0 +Power 0.6331 mW +PowerAtten 25 dB + +.DVC recorder, 1.0 + +BaselineCorr Off +NbScansAcc 30 +NbScansDone 1 +NbScansToDo 1 +ReplaceMode Off +SmoothMode Auto +SmoothPoints 1 + +.DVC transRec, 1.0 + +AcqMode Start Single Trace +NbCompScansToDo 1 +ReplaceMode Off +TrRecTrgTimeOut 10 s +TransPerScan 30 + +* +************************************************************ diff --git a/pentacene_355nm_481pt.DTA b/pentacene_355nm_481pt.DTA new file mode 100644 index 0000000..40e448e Binary files /dev/null and b/pentacene_355nm_481pt.DTA differ diff --git a/pentacene_355nm_481pt.YGF b/pentacene_355nm_481pt.YGF new file mode 100644 index 0000000..65c5d8e Binary files /dev/null and b/pentacene_355nm_481pt.YGF differ diff --git a/pre_simulation_TREPR.m b/pre_simulation_TREPR.m new file mode 100644 index 0000000..bb4d6d2 --- /dev/null +++ b/pre_simulation_TREPR.m @@ -0,0 +1,300 @@ +function [params] = pre_simulation_TREPR(params) +%PRE_SIMULATION_TREPR allows manual fitting of parameters in GUI +% +% Usage: [params] = PRE_SIMULATION_TREPR(params), where params is +% a struct, created by the load_bruker/matlab function and preprocessed +% by NORMALIZE_DATA, at least. +% +% The function will show a window with a plot of the normalized mean of +% maxima (calculated by NORMALIZE_DATA) and serveral input fields for +% different relevant paramters of TREPR simulation. +% By pressing "Apply" the simulation will be calculated and displayed. +% The simulation parameters will be saved to the params struct. + +%% creating UI +fig = figure; +fig.Name = 'Manual Simulation'; +fig.Units = 'Normalized'; +fig.Position = [.15 .2 .7 .6]; +fig.Tag = 'Normalize'; + +%panel for plot +plotpanel = uipanel(fig); +plotpanel.Units = 'Normalized'; +plotpanel.Position = [.01 .01 .7 .98]; +%axes for plot +ax = axes(plotpanel); +ax.XLabel.String = 'magnetic field'; +ax.YLabel.String = 'Intensity'; +%plot current data in figure with field as x axis +plot(ax,0.1*params.Field_Vector,params.max_mean,'r') +axis tight + +%% create push buttons +a = uicontrol(fig,'Style','pushbutton'); +a.String = 'Apply'; +a.Units = 'Normalized'; +a.Position = [.71 .06 .28 .05]; +a.FontUnits = 'Normalized'; +a.FontSize = 0.6; +a.Tag = 'Apply'; +a.Callback = @PreSimApplyButtonPushed; + +d = uicontrol(fig,'Style','pushbutton'); +d.String = 'Done'; +d.Units = 'Normalized'; +d.Position = [.71 .01 .28 .05]; +d.FontUnits = 'Normalized'; +d.FontSize = 0.6; +d.Tag = 'Done'; +d.Callback = @PreSimDoneButtonPushed; + +%% create input and text fields (Triplet) +textTrip = uicontrol(fig,'Style','text'); +textTrip.String = 'Triplett populations'; +textTrip.Units = 'Normalized'; +textTrip.Position = [.71 .94 .28 .05]; +textTrip.HorizontalAlignment = 'center'; +textTrip.FontUnits = 'Normalized'; +textTrip.FontSize = 0.6; +textTrip.FontWeight = 'bold'; +textTrip.Tag = 'textTrip'; + +textTx = uicontrol(fig,'Style','text'); +textTx.String = 'T_1 = '; +textTx.Units = 'Normalized'; +textTx.Position = [.71 .89 .04333 .05]; +textTx.HorizontalAlignment = 'right'; +textTx.FontUnits = 'Normalized'; +textTx.FontSize = 0.6; +textTx.Tag = 'textTx'; + +InpTx = uicontrol(fig,'Style','edit'); +InpTx.String = '1'; +InpTx.Units = 'Normalized'; +InpTx.Position = [.75334 .89 .04333 .05]; +InpTx.HorizontalAlignment = 'left'; +InpTx.FontUnits = 'Normalized'; +InpTx.FontSize = 0.6; +InpTx.Tag = 'InpTx'; + +textTy = uicontrol(fig,'Style','text'); +textTy.String = 'T_2 = '; +textTy.Units = 'Normalized'; +textTy.Position = [.80668 .89 .04333 .05]; +textTy.HorizontalAlignment = 'right'; +textTy.FontUnits = 'Normalized'; +textTy.FontSize = 0.6; +textTy.Tag = 'textTy'; + +InpTy = uicontrol(fig,'Style','edit'); +InpTy.String = '1'; +InpTy.Units = 'Normalized'; +InpTy.Position = [.85001 .89 .04333 .05]; +InpTy.HorizontalAlignment = 'left'; +InpTy.FontUnits = 'Normalized'; +InpTy.FontSize = 0.6; +InpTy.Tag = 'InpTy'; + +textTz = uicontrol(fig,'Style','text'); +textTz.String = 'T_3 = '; +textTz.Units = 'Normalized'; +textTz.Position = [.90334 .89 .04333 .05]; +textTz.HorizontalAlignment = 'right'; +textTz.FontUnits = 'Normalized'; +textTz.FontSize = 0.6; +textTz.Tag = 'textTz'; + +InpTz = uicontrol(fig,'Style','edit'); +InpTz.String = '1'; +InpTz.Units = 'Normalized'; +InpTz.Position = [.94667 .89 .04333 .05]; +InpTz.HorizontalAlignment = 'left'; +InpTz.FontUnits = 'Normalized'; +InpTz.FontSize = 0.6; +InpTz.Tag = 'InpTz'; + +%% create input and text fields (D & E) +textDE = uicontrol(fig,'Style','text'); +textDE.String = 'D tensor'; +textDE.Units = 'Normalized'; +textDE.Position = [.71 .77 .28 .05]; +textDE.HorizontalAlignment = 'center'; +textDE.FontUnits = 'Normalized'; +textDE.FontSize = 0.6; +textDE.FontWeight = 'bold'; +textDE.Tag = 'textDE'; + +textD = uicontrol(fig,'Style','text'); +textD.String = 'D = '; +textD.Units = 'Normalized'; +textD.Position = [.71 .72 .0675 .05]; +textD.HorizontalAlignment = 'right'; +textD.FontUnits = 'Normalized'; +textD.FontSize = 0.6; +textD.Tag = 'textD'; + +InpD = uicontrol(fig,'Style','edit'); +InpD.String = '1/2 width'; +InpD.Units = 'Normalized'; +InpD.Position = [.7775 .72 .0675 .05]; +InpD.HorizontalAlignment = 'left'; +InpD.FontUnits = 'Normalized'; +InpD.FontSize = 0.6; +InpD.Tag = 'InpD'; + +textE = uicontrol(fig,'Style','text'); +textE.String = 'E = '; +textE.Units = 'Normalized'; +textE.Position = [.855 .72 .0675 .05]; +textE.HorizontalAlignment = 'right'; +textE.FontUnits = 'Normalized'; +textE.FontSize = 0.6; +textE.Tag = 'textE'; + +InpE = uicontrol(fig,'Style','edit'); +InpE.String = '1/3 D'; +InpE.Units = 'Normalized'; +InpE.Position = [.9225 .72 .0675 .05]; +InpE.HorizontalAlignment = 'left'; +InpE.FontUnits = 'Normalized'; +InpE.FontSize = 0.6; +InpE.Tag = 'InpE'; + +%% create input and text fields (Spin & g) +textSG = uicontrol(fig,'Style','text'); +textSG.String = 'Spin and g-value'; +textSG.Units = 'Normalized'; +textSG.Position = [.71 .60 .28 .05]; +textSG.HorizontalAlignment = 'center'; +textSG.FontUnits = 'Normalized'; +textSG.FontSize = 0.6; +textSG.FontWeight = 'bold'; +textSG.Tag = 'textSG'; + +textS = uicontrol(fig,'Style','text'); +textS.String = 'Spin = '; +textS.Units = 'Normalized'; +textS.Position = [.71 .55 .0675 .05]; +textS.HorizontalAlignment = 'right'; +textS.FontUnits = 'Normalized'; +textS.FontSize = 0.6; +textS.Tag = 'textS'; + +InpS = uicontrol(fig,'Style','edit'); +InpS.String = '1'; +InpS.Units = 'Normalized'; +InpS.Position = [.7775 .55 .0675 .05]; +InpS.HorizontalAlignment = 'left'; +InpS.FontUnits = 'Normalized'; +InpS.FontSize = 0.6; +InpS.Tag = 'InpS'; + +textG = uicontrol(fig,'Style','text'); +textG.String = 'g-value = '; +textG.Units = 'Normalized'; +textG.Position = [.855 .55 .0675 .05]; +textG.HorizontalAlignment = 'right'; +textG.FontUnits = 'Normalized'; +textG.FontSize = 0.6; +textG.Tag = 'textG'; + +InpG = uicontrol(fig,'Style','edit'); +InpG.String = '2'; +InpG.Units = 'Normalized'; +InpG.Position = [.9225 .55 .0675 .05]; +InpG.HorizontalAlignment = 'left'; +InpG.FontUnits = 'Normalized'; +InpG.FontSize = 0.6; +InpG.Tag = 'InpG'; + +%% create input and text fields (linewidth) +textLW = uicontrol(fig,'Style','text'); +textLW.String = 'Linewidth'; +textLW.Units = 'Normalized'; +textLW.Position = [.71 .43 .28 .05]; +textLW.HorizontalAlignment = 'center'; +textLW.FontUnits = 'Normalized'; +textLW.FontSize = 0.6; +textLW.FontWeight = 'bold'; +textLW.Tag = 'textLW'; + +textGauss = uicontrol(fig,'Style','text'); +textGauss.String = 'lw(Gau) = '; +textGauss.Units = 'Normalized'; +textGauss.Position = [.71 .38 .0675 .05]; +textGauss.HorizontalAlignment = 'right'; +textGauss.FontUnits = 'Normalized'; +textGauss.FontSize = 0.6; +textGauss.Tag = 'textGauss'; + +InpGauss = uicontrol(fig,'Style','edit'); +InpGauss.String = '1'; +InpGauss.Units = 'Normalized'; +InpGauss.Position = [.7775 .38 .0675 .05]; +InpGauss.HorizontalAlignment = 'left'; +InpGauss.FontUnits = 'Normalized'; +InpGauss.FontSize = 0.6; +InpGauss.Tag = 'InpGauss'; + +textLor = uicontrol(fig,'Style','text'); +textLor.String = 'lw(Lor) = '; +textLor.Units = 'Normalized'; +textLor.Position = [.855 .38 .0675 .05]; +textLor.HorizontalAlignment = 'right'; +textLor.FontUnits = 'Normalized'; +textLor.FontSize = 0.6; +textLor.Tag = 'textLor'; + +InpLor = uicontrol(fig,'Style','edit'); +InpLor.String = '0'; +InpLor.Units = 'Normalized'; +InpLor.Position = [.9225 .38 .0675 .05]; +InpLor.HorizontalAlignment = 'left'; +InpLor.FontUnits = 'Normalized'; +InpLor.FontSize = 0.6; +InpLor.Tag = 'InpLor'; + +uicontrol(InpTx); %passes focus to first input +uiwait(fig) + +%% Callback functions + function PreSimApplyButtonPushed(~,~) + %get values from params + Exp.mwFreq = params.mwFreq; % GHz + Exp.nPoints = length(params.Field_Vector); + Exp.CenterSweep = 0.1*[params.Field_Center params.Field_Sweep]; % mT (converted from Gauss) + Exp.Harmonic = 0; % zeroth harmonic + %get values from UI + T1 = str2double(get(InpTx,'String')); + T2 = str2double(get(InpTy,'String')); + T3 = str2double(get(InpTz,'String')); + Tsum = T1 + T2 + T3; + T1n = T1/Tsum; T2n = T2/Tsum; T3n = T3/Tsum; %normalize population + Exp.Temperature = [T1n T2n T3n]; %Triplet population + Sys.S = str2double(get(InpS,'String')); % Total Spin + Sys.g = str2double(get(InpG,'String')); % g-value + D = str2double(get(InpD,'String')); + E = str2double(get(InpE,'String')); + Sys.D = [D E]; % MHz, D and E values + lwGau = str2double(get(InpGauss,'String')); + lwLor = str2double(get(InpLor,'String')); + Sys.lw = [lwGau lwLor]; % mT, linewidth needs to be optimised + %perform a simulation with the parameters above + [bfield,spec] = pepper(Sys,Exp); + spec_norm = spec/max(spec); % normalize the simulation + %plot result + plot(ax,0.1*params.Field_Vector,params.max_mean,'r',... + bfield,spec_norm,'b','LineWidth',1.2) + legend('experimental','simulation') + axis tight + %write manual fit to params + params.Manual_Sys = Sys; + params.Triplett_pop = Exp.Temperature; + end + + function PreSimDoneButtonPushed(~,~) + close 'Manual Simulation' + end + +end diff --git a/print_figure_pdf.m b/print_figure_pdf.m new file mode 100644 index 0000000..7305ace --- /dev/null +++ b/print_figure_pdf.m @@ -0,0 +1,60 @@ +function [] = print_figure_pdf(data,params,type) +%PRINT_FIGURE_PDF creates pdf figures of TREPR data +% +% Usage: PRINT_FIGURE_PDF(data,params,type), where data are TREPR data +% loaded by LOAD_MATLAB or LOAD_BRUKER, params is a struct created by +% SIMULATION_TREPR and type a number. +% +% type = 1: 2D plot of data and simulation with magnetic field as x-axis +% type = 2: 3D plot of data without simulation + +if type == 1 + %getting simulation values + Exp.mwFreq = params.mwFreq; % GHz + Exp.nPoints = length(params.Field_Vector); + Exp.CenterSweep = 0.1*[params.Field_Center params.Field_Sweep]; % mT (converted from Gauss) + Exp.Harmonic = 0; % zeroth harmonic + Exp.Temperature = params.Triplett_pop; + Sys = params.Fitted_Simulation; + %calculate simulation + [~,spec] = pepper(Sys,Exp); + spec_norm = spec/max(spec); % normalize the simulation + %plot invisible and print + figure('Visible','off') + plot(0.1*params.Field_Vector,params.max_mean,'r',... + 0.1*params.Field_Vector,spec_norm,'b','LineWidth',1.2) + xlabel 'Magnetic Field / mT' + ylabel 'EPR signal / A. U.' + legend('experimental','simulation') + title(params.Name, 'Interpreter','none') + axis tight + set(gcf,'Units','Inches'); + pos = get(gcf,'Position'); + set(gcf,'PaperPositionMode','Auto','PaperUnits','Inches','PaperSize',[pos(3), pos(4)]); + figurepath = strcat(params.Path,"/",params.Name,"_Sim.pdf"); %create full filename + print(gcf,figurepath,'-dpdf','-r0'); + +elseif type == 2 + %plot invisible and print + figure('Visible','off') + surf(0.1*params.Field_Vector, params.TimeBase*1e6, data) + colormap default + shading interp + view(305,10) + axis tight + xlabel 'Magnetic Field / mT' + ylabel 'Time / \mus' + zlabel 'EPR Signal / A.U.' + title(params.Name, 'Interpreter','none') + set(gcf,'Units','Inches'); + pos = get(gcf,'Position'); + set(gcf,'PaperPositionMode','Auto','PaperUnits','Inches','PaperSize',[pos(3), pos(4)]); + figurepath = strcat(params.Path,"/",params.Name,"_3D.pdf"); %create full filename + print(gcf,figurepath,'-dpdf','-r0'); + +else + error('Unknown plot type.'); +end + +end + diff --git a/simulation_TREPR.m b/simulation_TREPR.m new file mode 100644 index 0000000..0c9c731 --- /dev/null +++ b/simulation_TREPR.m @@ -0,0 +1,358 @@ +function [params] = simulation_TREPR(params) +%SIMULATION_TREPR uses esfit to perform fitting of TREPR simulation +% +% Usage: [params] = SIMULATION_TREPR(params), where params is a struct +% created by the PRE_SIMULATION_TREPR function. +% +% This function will show the mean of maxima, specified in the +% NORMALIZE_DATA function and allow inputs for Variation limits of +% relevant parameters for the simulations and for fitting options. +% "Start Fit" will call esfit and perform the specified fitting. For +% possible values, please refer to the easyspin docs. +% "Save Parameters" will write the current best fitting simulation +% parameters as starting values for a possible next iteration of fitting +% and also write them to the params struct. The button may only be +% pressed after performing at least one iteration of fitting. +% "Done" will close the window. + +%% setup +%create struct for passing data between callbacks +eventdata.manSys = params.Manual_Sys; +eventdata.manExp.mwFreq = params.mwFreq; %GHz +eventdata.manExp.nPoints= length(params.Field_Vector); +eventdata.manExp.CenterSweep = 0.1*[params.Field_Center params.Field_Sweep]; % mT (converted from Gauss) +eventdata.manExp.Harmonic = 0; % zeroth harmonic +eventdata.manExp.Temperature = params.Triplett_pop; +eventdata.simSys = params.Manual_Sys; %initialize simulation parameters +eventdata.simExp = eventdata.manExp; + +%% creating UI +fig = figure; +fig.Name = 'Simulation'; +fig.Units = 'Normalized'; +fig.Position = [.15 .2 .7 .6]; +fig.Tag = 'Normalize'; + +%panel for plot +plotpanel = uipanel(fig); +plotpanel.Units = 'Normalized'; +plotpanel.Position = [.01 .01 .7 .98]; +%axes for plot +ax = axes(plotpanel); +ax.XLabel.String = 'magnetic field'; +ax.YLabel.String = 'Intensity'; +%plot manual simulation +[bfield,spec] = pepper(eventdata.manSys,eventdata.manExp); +spec_norm = spec/max(spec); % normalize the simulation +plot(ax,0.1*params.Field_Vector,params.max_mean,'r',... + bfield,spec_norm,'b','LineWidth',1.2) +xlabel 'Magnetic Field / mT' +ylabel 'EPR signal / A. U.' +legend('experimental','simulation') +axis tight + +%% create push buttons +s = uicontrol(fig,'Style','pushbutton'); +s.String = 'Start Fit'; +s.Units = 'Normalized'; +s.Position = [.72 .13 .27 .05]; +s.FontUnits = 'Normalized'; +s.FontSize = 0.6; +s.Tag = 'Start'; +s.Callback = @SimStartButtonPushed; + +p = uicontrol(fig,'Style','pushbutton'); +p.String = 'Save Parameters'; +p.Units = 'Normalized'; +p.Position = [.72 .07 .27 .05]; +p.FontUnits = 'Normalized'; +p.FontSize = 0.6; +p.Tag = 'Save'; +p.Callback = @SimSaveButtonPushed; + +d = uicontrol(fig,'Style','pushbutton'); +d.String = 'Done'; +d.Units = 'Normalized'; +d.Position = [.72 .01 .27 .05]; +d.FontUnits = 'Normalized'; +d.FontSize = 0.6; +d.Tag = 'Done'; +d.Callback = @SimDoneButtonPushed; + +%% create input and text fields (Triplet) +textTrip = uicontrol(fig,'Style','text'); +textTrip.String = 'Triplett population variations'; +textTrip.Units = 'Normalized'; +textTrip.Position = [.71 .94 .28 .05]; +textTrip.HorizontalAlignment = 'center'; +textTrip.FontUnits = 'Normalized'; +textTrip.FontSize = 0.6; +textTrip.FontWeight = 'bold'; +textTrip.Tag = 'textTrip'; + +textTx = uicontrol(fig,'Style','text'); +textTx.String = 'T_1 = '; +textTx.Units = 'Normalized'; +textTx.Position = [.71 .89 .04333 .05]; +textTx.HorizontalAlignment = 'right'; +textTx.FontUnits = 'Normalized'; +textTx.FontSize = 0.6; +textTx.Tag = 'textTx'; + +InpTx = uicontrol(fig,'Style','edit'); +InpTx.String = '0'; +InpTx.Units = 'Normalized'; +InpTx.Position = [.75334 .89 .04333 .05]; +InpTx.HorizontalAlignment = 'left'; +InpTx.FontUnits = 'Normalized'; +InpTx.FontSize = 0.6; +InpTx.Tag = 'InpTx'; + +textTy = uicontrol(fig,'Style','text'); +textTy.String = 'T_2 = '; +textTy.Units = 'Normalized'; +textTy.Position = [.80668 .89 .04333 .05]; +textTy.HorizontalAlignment = 'right'; +textTy.FontUnits = 'Normalized'; +textTy.FontSize = 0.6; +textTy.Tag = 'textTy'; + +InpTy = uicontrol(fig,'Style','edit'); +InpTy.String = '0'; +InpTy.Units = 'Normalized'; +InpTy.Position = [.85001 .89 .04333 .05]; +InpTy.HorizontalAlignment = 'left'; +InpTy.FontUnits = 'Normalized'; +InpTy.FontSize = 0.6; +InpTy.Tag = 'InpTy'; + +textTz = uicontrol(fig,'Style','text'); +textTz.String = 'T_3 = '; +textTz.Units = 'Normalized'; +textTz.Position = [.90334 .89 .04333 .05]; +textTz.HorizontalAlignment = 'right'; +textTz.FontUnits = 'Normalized'; +textTz.FontSize = 0.6; +textTz.Tag = 'textTz'; + +InpTz = uicontrol(fig,'Style','edit'); +InpTz.String = '0'; +InpTz.Units = 'Normalized'; +InpTz.Position = [.94667 .89 .04333 .05]; +InpTz.HorizontalAlignment = 'left'; +InpTz.FontUnits = 'Normalized'; +InpTz.FontSize = 0.6; +InpTz.Tag = 'InpTz'; + +%% create input and text fields (D & E) +textDE = uicontrol(fig,'Style','text'); +textDE.String = 'D tensor variation'; +textDE.Units = 'Normalized'; +textDE.Position = [.71 .78 .28 .05]; +textDE.HorizontalAlignment = 'center'; +textDE.FontUnits = 'Normalized'; +textDE.FontSize = 0.6; +textDE.FontWeight = 'bold'; +textDE.Tag = 'textDE'; + +textD = uicontrol(fig,'Style','text'); +textD.String = 'D = '; +textD.Units = 'Normalized'; +textD.Position = [.71 .73 .0675 .05]; +textD.HorizontalAlignment = 'right'; +textD.FontUnits = 'Normalized'; +textD.FontSize = 0.6; +textD.Tag = 'textD'; + +InpD = uicontrol(fig,'Style','edit'); +InpD.String = '100'; +InpD.Units = 'Normalized'; +InpD.Position = [.7775 .73 .0675 .05]; +InpD.HorizontalAlignment = 'left'; +InpD.FontUnits = 'Normalized'; +InpD.FontSize = 0.6; +InpD.Tag = 'InpD'; + +textE = uicontrol(fig,'Style','text'); +textE.String = 'E = '; +textE.Units = 'Normalized'; +textE.Position = [.855 .73 .0675 .05]; +textE.HorizontalAlignment = 'right'; +textE.FontUnits = 'Normalized'; +textE.FontSize = 0.6; +textE.Tag = 'textE'; + +InpE = uicontrol(fig,'Style','edit'); +InpE.String = '20'; +InpE.Units = 'Normalized'; +InpE.Position = [.9225 .73 .0675 .05]; +InpE.HorizontalAlignment = 'left'; +InpE.FontUnits = 'Normalized'; +InpE.FontSize = 0.6; +InpE.Tag = 'InpE'; + +%% create input and text fields (linewidth) +textLW = uicontrol(fig,'Style','text'); +textLW.String = 'Linewidth variations'; +textLW.Units = 'Normalized'; +textLW.Position = [.71 .62 .28 .05]; +textLW.HorizontalAlignment = 'center'; +textLW.FontUnits = 'Normalized'; +textLW.FontSize = 0.6; +textLW.FontWeight = 'bold'; +textLW.Tag = 'textLW'; + +textGauss = uicontrol(fig,'Style','text'); +textGauss.String = 'lw(Gau) = '; +textGauss.Units = 'Normalized'; +textGauss.Position = [.71 .57 .0675 .05]; +textGauss.HorizontalAlignment = 'right'; +textGauss.FontUnits = 'Normalized'; +textGauss.FontSize = 0.6; +textGauss.Tag = 'textGauss'; + +InpGauss = uicontrol(fig,'Style','edit'); +InpGauss.String = '1'; +InpGauss.Units = 'Normalized'; +InpGauss.Position = [.7775 .57 .0675 .05]; +InpGauss.HorizontalAlignment = 'left'; +InpGauss.FontUnits = 'Normalized'; +InpGauss.FontSize = 0.6; +InpGauss.Tag = 'InpGauss'; + +textLor = uicontrol(fig,'Style','text'); +textLor.String = 'lw(Lor) = '; +textLor.Units = 'Normalized'; +textLor.Position = [.855 .57 .0675 .05]; +textLor.HorizontalAlignment = 'right'; +textLor.FontUnits = 'Normalized'; +textLor.FontSize = 0.6; +textLor.Tag = 'textLor'; + +InpLor = uicontrol(fig,'Style','edit'); +InpLor.String = '0'; +InpLor.Units = 'Normalized'; +InpLor.Position = [.9225 .57 .0675 .05]; +InpLor.HorizontalAlignment = 'left'; +InpLor.FontUnits = 'Normalized'; +InpLor.FontSize = 0.6; +InpLor.Tag = 'InpLor'; + +%% create input and text fields (g) +textG = uicontrol(fig,'Style','text'); +textG.String = 'g-value variation = '; +textG.Units = 'Normalized'; +textG.Position = [.71 .46 .2 .05]; +textG.HorizontalAlignment = 'right'; +textG.FontUnits = 'Normalized'; +textG.FontSize = 0.6; +textG.Tag = 'textG'; + +InpG = uicontrol(fig,'Style','edit'); +InpG.String = '0.01'; +InpG.Units = 'Normalized'; +InpG.Position = [.9225 .46 .0675 .05]; +InpG.HorizontalAlignment = 'left'; +InpG.FontUnits = 'Normalized'; +InpG.FontSize = 0.6; +InpG.Tag = 'InpG'; + +%% create input and text fields (FitOpt) +textOpt = uicontrol(fig,'Style','text'); +textOpt.String = 'Fitting Options'; +textOpt.Units = 'Normalized'; +textOpt.Position = [.71 .35 .28 .05]; +textOpt.HorizontalAlignment = 'center'; +textOpt.FontUnits = 'Normalized'; +textOpt.FontSize = 0.6; +textOpt.FontWeight = 'bold'; +textOpt.Tag = 'textFitOpt'; + +textMeth = uicontrol(fig,'Style','text'); +textMeth.String = 'Method: '; +textMeth.Units = 'Normalized'; +textMeth.Position = [.71 .30 .0675 .05]; +textMeth.HorizontalAlignment = 'right'; +textMeth.FontUnits = 'Normalized'; +textMeth.FontSize = 0.6; +textMeth.Tag = 'textMeth'; + +InpMeth = uicontrol(fig,'Style','edit'); +InpMeth.String = 'simplex fcn'; +InpMeth.Units = 'Normalized'; +InpMeth.Position = [.7775 .30 .2125 .05]; +InpMeth.HorizontalAlignment = 'left'; +InpMeth.FontUnits = 'Normalized'; +InpMeth.FontSize = 0.6; +InpMeth.Tag = 'InpMeth'; + +textScal = uicontrol(fig,'Style','text'); +textScal.String = 'Scaling: '; +textScal.Units = 'Normalized'; +textScal.Position = [.71 .24 .0675 .05]; +textScal.HorizontalAlignment = 'right'; +textScal.FontUnits = 'Normalized'; +textScal.FontSize = 0.6; +textScal.Tag = 'textScal'; + +InpScal = uicontrol(fig,'Style','edit'); +InpScal.String = 'lsq'; +InpScal.Units = 'Normalized'; +InpScal.Position = [.7775 .24 .2125 .05]; +InpScal.HorizontalAlignment = 'left'; +InpScal.FontUnits = 'Normalized'; +InpScal.FontSize = 0.6; +InpScal.Tag = 'InpScal'; + +%% UI wait +uicontrol(InpTx); %passes focus to first input +uiwait(fig) + +%% Callback functions + function SimStartButtonPushed(~,~) + %get Vary and Opt from Input + varT1 = str2double(get(InpTx,'String')); + varT2 = str2double(get(InpTy,'String')); + varT3 = str2double(get(InpTz,'String')); + Vary.Temperature = [varT1 varT2 varT3]; + varD = str2double(get(InpD,'String')); + varE = str2double(get(InpE,'String')); + Vary.D = [varD varE]; + varGauss = str2double(get(InpGauss,'String')); + varLor = str2double(get(InpLor,'String')); + Vary.lw = [varGauss varLor]; + Vary.g = str2double(get(InpG,'String')); + FitOpt.Method = get(InpMeth,'String'); + FitOpt.Scaling = get(InpScal,'String'); + %get previous simulation parameters (manual or saved) + Sys0 = eventdata.simSys; + Exp0 = eventdata.simExp; + %perform fit + Sys0.Temperature = [0 0 0]; + [BestSys,BestSpc] = esfit('thyme',params.max_mean,Sys0,Vary,Exp0,[],FitOpt); + plot(ax,0.1*params.Field_Vector,params.max_mean,'r',... + 0.1*params.Field_Vector,BestSpc,'b','LineWidth',1.2) + xlabel 'Magnetic Field / mT' + ylabel 'EPR signal / A. U.' + legend('experimental','simulation') + axis tight + %normalize Triplett population + Tsum = sum(BestSys.Temperature); + BestSys.Temperature = BestSys.Temperature ./ Tsum; + %write best simulation parameters to eventdata + eventdata.BestSys = BestSys; + end + + function SimSaveButtonPushed(~,~) + %set current parameters as new start values + eventdata.simSys = eventdata.BestSys; + eventdata.simExp.Temperature = eventdata.BestSys.Temperature; + %save fitted parameters to struct + params.Fitted_Simulation = eventdata.BestSys; + end + + function SimDoneButtonPushed(~,~) + close 'Simulation' + end + +end \ No newline at end of file diff --git a/thyme.m b/thyme.m new file mode 100644 index 0000000..f03b771 --- /dev/null +++ b/thyme.m @@ -0,0 +1,9 @@ +function y = thyme(Sys,Exp,Opt) +%THYME custom function for easyspin fitting +% +% Takes Triplett populations into account when performing esfit. +% Call as [B,Spec] = esfit('thyme',Sys,Exp,Opt); + + Sys.Temperature = Exp.Temperature; + y = pepper(Sys,Exp,Opt); +end \ No newline at end of file diff --git a/write_params_txt.m b/write_params_txt.m new file mode 100644 index 0000000..415b7c8 --- /dev/null +++ b/write_params_txt.m @@ -0,0 +1,117 @@ +function [] = write_params_txt(params) +%WRITE_PARAMS_TXT Summary of this function goes here +% Detailed explanation goes here + +filename = strcat(params.Path,"/",params.Name,".txt"); +struct2File(params,filename); + + function struct2File(s,fileName,varargin) + %Write struct to text file. The data in the struct can be both numbers and + %strings. The first line in the file will be a row with the headers/names + %of the columns. + %Ex: struct2File( s, 'c:/test.txt' ); + %Ex: struct2File( s, 'c:/test.txt', 'precision', 3 ); %specify precision + %Ex: struct2File( s, 'c:/test.txt', 'promptOverWrite', false ); + [varargin,align]=getarg(varargin,'align',false); + align=align{:}; + [varargin,delimiter]=getarg(varargin,'delimiter','\t'); + delimiter=delimiter{:}; + [varargin,units]=getarg(varargin,'units',''); + units=units{:}; + [varargin,promptOverWrite]=getarg(varargin,'promptOverWrite',false); + promptOverWrite=promptOverWrite{:}; + [varargin,precision]=getarg(varargin,'precision',6); + precision=precision{:}; + [varargin,Sort]=getarg(varargin,'sort',true); + Sort=Sort{:}; + if ~isempty(varargin) + error('Unknown optional arguments specified'); + end + fields = fieldnames(s)'; + if ~isempty(units) + if numel(units)~=numel(fields) + error('The number of units specified doesn not match the number of fields in the struct'); + end + end + if exist(fileName,'file')==2 && promptOverWrite + res = questdlg('File exists, overwrite?','', ... + 'Yes', 'No', 'Yes'); + if strcmpi(res,'No') + disp('Aborted'); + return; + end + end + data=cell(numel(s),numel(fields)); + for k=1:numel(fields) + fn=fields{k}; + data(:,k) = {s.(fn)}; + end + if size(units,2)==1 + units = units'; + end + if ~isempty(units) + data=[units;data]; + end + data=[fields;data]; + if Sort + [fields,ind] = sort(fields); + data = data(:,ind); + end + %ex1 = {'a' 1 12 123; 'ab' 4 5 6; 'abc' 7 8 9}; + ex_func3 = @(input)ex_func(input,precision); + ex2 = cellfun(ex_func3,data,'UniformOutput',0); + if align + size_ex2 = cellfun(@length,ex2,'UniformOutput',0); + str_length = max(max(cell2mat(size_ex2)))+1; + ex2 = cellfun(@(x) ex_func2(x,str_length),ex2,'uniformoutput',0); + ex2 = cell2mat(ex2); + end + fid = fopen(fileName,'wt'); + if fid==-1 + error('Could not open %s'); + end + if iscell(ex2) + [m,n]=size(ex2); + for i=1:m + for j=1:n + fprintf(fid,'%s',ex2{i,j}); + if j