From 6401964be17b87bda1ee447bf89f5210bfff48a5 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 27 Jun 2021 16:55:42 +0200 Subject: [PATCH 01/43] Created set of function files from sections in former script --- correct_magnetic_basline.m | 7 +++++++ correct_time_baseline.m | 7 +++++++ double_2D_3D_plot.m | 7 +++++++ load_bruker.m | 7 +++++++ load_matlab.m | 7 +++++++ normalise_data.m | 7 +++++++ pre_simulation_TREPR.m | 7 +++++++ print_figure_pdf.m | 7 +++++++ simulation_TREPR.m | 7 +++++++ write_params_txt.m | 7 +++++++ 10 files changed, 70 insertions(+) create mode 100644 correct_magnetic_basline.m create mode 100644 correct_time_baseline.m create mode 100644 double_2D_3D_plot.m create mode 100644 load_bruker.m create mode 100644 load_matlab.m create mode 100644 normalise_data.m create mode 100644 pre_simulation_TREPR.m create mode 100644 print_figure_pdf.m create mode 100644 simulation_TREPR.m create mode 100644 write_params_txt.m diff --git a/correct_magnetic_basline.m b/correct_magnetic_basline.m new file mode 100644 index 0000000..300201f --- /dev/null +++ b/correct_magnetic_basline.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = correct_magnetic_basline(inputArg1,inputArg2) +%CORRECT_MAGNETIC_BASLINE Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/correct_time_baseline.m b/correct_time_baseline.m new file mode 100644 index 0000000..df1858e --- /dev/null +++ b/correct_time_baseline.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = correct_time_baseline(inputArg1,inputArg2) +%CORRECT_TIME_BASELINE Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/double_2D_3D_plot.m b/double_2D_3D_plot.m new file mode 100644 index 0000000..2d6d8d1 --- /dev/null +++ b/double_2D_3D_plot.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = double_2D_3D_plot(inputArg1,inputArg2) +%DOUBLE_2D_3D_PLOT Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/load_bruker.m b/load_bruker.m new file mode 100644 index 0000000..b352d9d --- /dev/null +++ b/load_bruker.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = load_bruker(inputArg1,inputArg2) +%LOAD_BRUKER Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/load_matlab.m b/load_matlab.m new file mode 100644 index 0000000..ff546c2 --- /dev/null +++ b/load_matlab.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = load_matlab(inputArg1,inputArg2) +%LOAD_MATLAB Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/normalise_data.m b/normalise_data.m new file mode 100644 index 0000000..1cc466d --- /dev/null +++ b/normalise_data.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = normalise_data(inputArg1,inputArg2) +%NORMALISE_DATA Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/pre_simulation_TREPR.m b/pre_simulation_TREPR.m new file mode 100644 index 0000000..4221c6d --- /dev/null +++ b/pre_simulation_TREPR.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = pre_simulation_TREPR(inputArg1,inputArg2) +%PRE_SIMULATION_TREPR Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/print_figure_pdf.m b/print_figure_pdf.m new file mode 100644 index 0000000..a53a380 --- /dev/null +++ b/print_figure_pdf.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = print_figure_pdf(inputArg1,inputArg2) +%PRINT_FIGURE_PDF Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/simulation_TREPR.m b/simulation_TREPR.m new file mode 100644 index 0000000..b052389 --- /dev/null +++ b/simulation_TREPR.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = simulation_TREPR(inputArg1,inputArg2) +%SIMULATION_TREPR Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + diff --git a/write_params_txt.m b/write_params_txt.m new file mode 100644 index 0000000..3a9fb2c --- /dev/null +++ b/write_params_txt.m @@ -0,0 +1,7 @@ +function [outputArg1,outputArg2] = write_params_txt(inputArg1,inputArg2) +%WRITE_PARAMS_TXT Summary of this function goes here +% Detailed explanation goes here +outputArg1 = inputArg1; +outputArg2 = inputArg2; +end + From 922e47e18e363d068a8869356c003fc0cdcaa299 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 30 Jun 2021 21:47:44 +0200 Subject: [PATCH 02/43] Finished basic structure of function. --- load_matlab.m | 22 +++++++++++++++++----- 1 file changed, 17 insertions(+), 5 deletions(-) diff --git a/load_matlab.m b/load_matlab.m index ff546c2..8e03e32 100644 --- a/load_matlab.m +++ b/load_matlab.m @@ -1,7 +1,19 @@ -function [outputArg1,outputArg2] = load_matlab(inputArg1,inputArg2) -%LOAD_MATLAB Summary of this function goes here -% Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; +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. + +load(path,'Data','params') + +%get filename for further documentation and exporting figures +dataname = string(extractBefore(extractAfter(path,asManyOfPattern(wildcardPattern + "/")),'.')); +params.Name = dataname; + +%echo what information is contained in the structure called 'params' +params end From 8063673ec8f2521d56351b38d89416d6f6d97471 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 4 Jul 2021 14:04:45 +0200 Subject: [PATCH 03/43] Added example files for Bruker data --- pentacene_355nm_481pt.DSC | 118 ++++++++++++++++++++++++++++++++++++++ pentacene_355nm_481pt.DTA | Bin 0 -> 3940352 bytes pentacene_355nm_481pt.YGF | Bin 0 -> 3848 bytes 3 files changed, 118 insertions(+) create mode 100644 pentacene_355nm_481pt.DSC create mode 100644 pentacene_355nm_481pt.DTA create mode 100644 pentacene_355nm_481pt.YGF 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 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-outputArg2 = inputArg2; +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. + +%load Bruker data with help of easyspin +[bruker_axes,Data,bruker_params] = eprload(path); + +%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.Name = string(bruker_params.TITL); + +%echo what information is contained in the structure called 'params' +params end From 3c6600650513d2fca14608292eaaae624cfe8e60 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 4 Jul 2021 21:00:36 +0200 Subject: [PATCH 05/43] Created basic structure of function --- correct_time_baseline.m | 41 ++++++++++++++++++++++++++++++++++++++--- 1 file changed, 38 insertions(+), 3 deletions(-) diff --git a/correct_time_baseline.m b/correct_time_baseline.m index df1858e..ef2dbd8 100644 --- a/correct_time_baseline.m +++ b/correct_time_baseline.m @@ -1,7 +1,42 @@ -function [outputArg1,outputArg2] = correct_time_baseline(inputArg1,inputArg2) +function [dataOUT] = correct_time_baseline(dataIN) %CORRECT_TIME_BASELINE Summary of this function goes here % Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; + +%Create figure +f = figure('Units','Normalized',... + 'Position',[.3 .3 .4 .4],... + 'NumberTitle','off',... + 'Name','Choose Pretrigger'); +%input field +inp = uicontrol('Style','Edit',... + 'Units','Normalized',... + 'Position',[.025 .025 .7 .05],... + 'Tag','myedit'); +%"Done" button +p = uicontrol('Style','PushButton',... + 'Units','Normalized',... + 'Position',[.75 .025 .225 .05],... + 'String','Done',... + 'CallBack','uiresume(gcbf)'); +%axes for plot +ax = axes(f,'Units','Normalized',... + 'Position',[.05 .125 .925 .85]); +%plot current data in figure +plot(ax,dataIN) +axis tight +%wait until button pressed +uiwait(f) +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 end From 9d56441c79fad2103954c8ec5c3b7ab838d58f30 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 4 Jul 2021 21:10:07 +0200 Subject: [PATCH 06/43] Added correcting \ for / in input paths --- load_bruker.m | 5 ++++- load_matlab.m | 5 ++++- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/load_bruker.m b/load_bruker.m index f2a5aef..2997cd3 100644 --- a/load_bruker.m +++ b/load_bruker.m @@ -11,8 +11,11 @@ function [Data,params] = load_bruker(path) % % Note that this funtion is dependent on easyspin. +%correct \ for / +corrpath = replace(path,"\","/"); + %load Bruker data with help of easyspin -[bruker_axes,Data,bruker_params] = eprload(path); +[bruker_axes,Data,bruker_params] = eprload(corrpath); %assign metadata to custom params struct params.Field_Center = bruker_params.YMIN + 0.5*bruker_params.YWID; diff --git a/load_matlab.m b/load_matlab.m index 8e03e32..03613e9 100644 --- a/load_matlab.m +++ b/load_matlab.m @@ -7,7 +7,10 @@ function [Data,params] = load_matlab(path) % string. The extracted name is appended to the 'params' struct, whos % contents are displayed in the command window afterwards. -load(path,'Data','params') +%correct \ for / +corrpath = replace(path,"\","/") + +load(corrpath,'Data','params') %get filename for further documentation and exporting figures dataname = string(extractBefore(extractAfter(path,asManyOfPattern(wildcardPattern + "/")),'.')); From 4520e1e1d438c6eb3d12e6fba0cbe5d1f45be9b1 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 7 Jul 2021 12:48:39 +0200 Subject: [PATCH 07/43] Function for testing handling of figures with UI --- figure_testing.m | 65 ++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 65 insertions(+) create mode 100644 figure_testing.m 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 From f660db6d96926edcf9bcb9cff97e315a949023eb Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 7 Jul 2021 14:38:39 +0200 Subject: [PATCH 08/43] Finished UI based correction, including reset button. --- correct_time_baseline.m | 121 +++++++++++++++++++++++++++++----------- 1 file changed, 88 insertions(+), 33 deletions(-) diff --git a/correct_time_baseline.m b/correct_time_baseline.m index ef2dbd8..2749d38 100644 --- a/correct_time_baseline.m +++ b/correct_time_baseline.m @@ -1,42 +1,97 @@ function [dataOUT] = correct_time_baseline(dataIN) -%CORRECT_TIME_BASELINE Summary of this function goes here -% Detailed explanation goes here +%CORRECT_TIME_BASELINE UI for basline correction along time axis +% +% Usage: [dataOUT] = CORRECT_TIME_BASELINE(dataIN), where dataIN is a +% dataset loaded via the LOAD_MATLAB or LOAD_BRUKER function. +% +% The function will show the raw 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. +% By pressing "Reset" the graph will return to show the original data. +% Exit the function by pressing "Done". -%Create figure -f = figure('Units','Normalized',... - 'Position',[.3 .3 .4 .4],... - 'NumberTitle','off',... - 'Name','Choose Pretrigger'); -%input field -inp = uicontrol('Style','Edit',... - 'Units','Normalized',... - 'Position',[.025 .025 .7 .05],... - 'Tag','myedit'); -%"Done" button -p = uicontrol('Style','PushButton',... - 'Units','Normalized',... - 'Position',[.75 .025 .225 .05],... - 'String','Done',... - 'CallBack','uiresume(gcbf)'); +%% 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(f,'Units','Normalized',... - 'Position',[.05 .125 .925 .85]); +ax = axes(plotpanel); +ax.XLabel.String = 'Time'; +ax.YLabel.String = 'Intensity'; %plot current data in figure plot(ax,dataIN) axis tight -%wait until button pressed -uiwait(f) -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 +%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 = 'TimePoints'; + +uicontrol(inp); %passes focus to input +uiwait(fig) + +%% Callback functions + function ApplyButtonPushed(src,event) + 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 + end + + function ResetButtonPushed(src,event) + plot(ax,dataIN) + axis tight + end + + function DoneButtonPushed(src,event) + close 'Correct Time Baseline' + end + end From e8fa1adfa74d45a10f41fe00d3f68cf6bac47ebb Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 7 Jul 2021 22:39:19 +0200 Subject: [PATCH 09/43] Minor corrections in documentation and function names --- correct_time_baseline.m | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/correct_time_baseline.m b/correct_time_baseline.m index 2749d38..5758558 100644 --- a/correct_time_baseline.m +++ b/correct_time_baseline.m @@ -4,8 +4,8 @@ function [dataOUT] = correct_time_baseline(dataIN) % Usage: [dataOUT] = CORRECT_TIME_BASELINE(dataIN), where dataIN is a % dataset loaded via the LOAD_MATLAB or LOAD_BRUKER function. % -% The function will show the raw data and offer an input field, where the -% number of pretrigger points should be set. By pressing "Apply" the +% 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. % By pressing "Reset" the graph will return to show the original data. % Exit the function by pressing "Done". @@ -37,7 +37,7 @@ a.Position = [.52 .01 .15 .05]; a.FontUnits = 'Normalized'; a.FontSize = 0.6; a.Tag = 'Apply'; -a.Callback = @ApplyButtonPushed; +a.Callback = @TimeApplyButtonPushed; r = uicontrol(fig,'Style','pushbutton'); r.String = 'Reset'; @@ -46,7 +46,7 @@ r.Position = [.68 .01 .15 .05]; r.FontUnits = 'Normalized'; r.FontSize = 0.6; r.Tag = 'Reset'; -r.Callback = @ResetButtonPushed; +r.Callback = @TimeResetButtonPushed; d = uicontrol(fig,'Style','pushbutton'); d.String = 'Done'; @@ -55,7 +55,7 @@ d.Position = [.84 .01 .15 .05]; d.FontUnits = 'Normalized'; d.FontSize = 0.6; d.Tag = 'Done'; -d.Callback = @DoneButtonPushed; +d.Callback = @TimeDoneButtonPushed; %create input field inp = uicontrol(fig,'Style','edit'); @@ -70,7 +70,7 @@ uicontrol(inp); %passes focus to input uiwait(fig) %% Callback functions - function ApplyButtonPushed(src,event) + function TimeApplyButtonPushed(src,event) pretrigger = str2double(get(inp,'String')); %timeline CORRECTING data_size = size(dataIN); @@ -84,12 +84,12 @@ uiwait(fig) axis tight end - function ResetButtonPushed(src,event) + function TimeResetButtonPushed(src,event) plot(ax,dataIN) axis tight end - function DoneButtonPushed(src,event) + function TimeDoneButtonPushed(src,event) close 'Correct Time Baseline' end From 840eef28c87242805160702dc9d2712d226d0de6 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 7 Jul 2021 22:40:06 +0200 Subject: [PATCH 10/43] Finshed function by adapting from correct_time_baseline --- correct_magnetic_basline.m | 104 +++++++++++++++++++++++++++++++++++-- 1 file changed, 99 insertions(+), 5 deletions(-) diff --git a/correct_magnetic_basline.m b/correct_magnetic_basline.m index 300201f..880073f 100644 --- a/correct_magnetic_basline.m +++ b/correct_magnetic_basline.m @@ -1,7 +1,101 @@ -function [outputArg1,outputArg2] = correct_magnetic_basline(inputArg1,inputArg2) -%CORRECT_MAGNETIC_BASLINE Summary of this function goes here -% Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; +function [dataOUT] = correct_magnetic_basline(dataIN) +%CORRECT_MAGNETIC_BASLINE UI for basline correction along field axis +% +% Usage: [dataOUT] = CORRECT_MAGNETIC_BASLINE(dataIN), 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. By pressing "Apply" the +% correction will be executed and the graph changes to the corrected data. +% 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 field +p = uicontrol(fig,'Style','edit'); +p.Units = 'Normalized'; +p.Position = [.01 .01 .5 .05]; +p.HorizontalAlignment = 'left'; +p.FontUnits = 'Normalized'; +p.FontSize = 0.6; +p.Tag = 'FieldPoints'; + +uicontrol(p); %passes focus to input +uiwait(fig) + +%% Callback functions + function FieldApplyButtonPushed(src,event) + field_baseline = str2double(get(p,'String')); + %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 + end + + function FieldResetButtonPushed(src,event) + plot(ax,dataIN_transp) + axis tight + end + + function FieldDoneButtonPushed(src,event) + close 'Correct Magnetic Baseline' + end + end From b377ee151ac92dcea82ff5cb33de7f30c8e81815 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Fri, 9 Jul 2021 17:35:20 +0200 Subject: [PATCH 11/43] Renamed --- normalise_data.m => normalize_data.m | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename normalise_data.m => normalize_data.m (100%) diff --git a/normalise_data.m b/normalize_data.m similarity index 100% rename from normalise_data.m rename to normalize_data.m From dcae7c1121b9c91dc88cdf6ac751d52c31a36228 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Fri, 9 Jul 2021 18:51:54 +0200 Subject: [PATCH 12/43] Finished function by adapting UI from correction functions --- normalize_data.m | 96 ++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 93 insertions(+), 3 deletions(-) diff --git a/normalize_data.m b/normalize_data.m index 1cc466d..ddf40ae 100644 --- a/normalize_data.m +++ b/normalize_data.m @@ -1,7 +1,97 @@ -function [outputArg1,outputArg2] = normalise_data(inputArg1,inputArg2) +function [dataOUT] = normalise_data(dataIN) %NORMALISE_DATA Summary of this function goes here % Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; + +%% 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(src,event) + 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 + end + + function NormResetButtonPushed(src,event) + plot(ax,dataIN) + axis tight + end + + function NormDoneButtonPushed(src,event) + close 'Normalize Data' + end + end From 00c467769acfb270a9ec4c66b74a8b49e49d2faf Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Fri, 9 Jul 2021 18:52:27 +0200 Subject: [PATCH 13/43] New script calling the new functions --- TR_EPR_script.m | 12 ++++++++++++ 1 file changed, 12 insertions(+) create mode 100644 TR_EPR_script.m diff --git a/TR_EPR_script.m b/TR_EPR_script.m new file mode 100644 index 0000000..bc77fba --- /dev/null +++ b/TR_EPR_script.m @@ -0,0 +1,12 @@ +clear variables +close all + +%Script for calling the functions of TR-EPR toolbox + +%path to dataset +path = 'D:\Nextcloud\Uni\Bachelorarbeit\tr-epr-simulation\example_data.mat'; + +raw_data = load_matlab(path); +time_corr_data = correct_time_baseline(raw_data); +full_corr_data = correct_magnetic_basline(time_corr_data); +norm_data = normalize_data(full_corr_data); \ No newline at end of file From 7c143300f0c5a34fa8c42a3d462c0fd113598fcf Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Fri, 9 Jul 2021 19:09:42 +0200 Subject: [PATCH 14/43] Added documentation --- normalize_data.m | 15 ++++++++++++--- 1 file changed, 12 insertions(+), 3 deletions(-) diff --git a/normalize_data.m b/normalize_data.m index ddf40ae..8d1f4dc 100644 --- a/normalize_data.m +++ b/normalize_data.m @@ -1,6 +1,15 @@ -function [dataOUT] = normalise_data(dataIN) -%NORMALISE_DATA Summary of this function goes here -% Detailed explanation goes here +function [dataOUT] = normalize_data(dataIN) +%NORMALISE_DATA normalizes data by max of region +% +% Usage: [dataOUT] = NORMALISE_DATA(dataIN), 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. +% By pressing "Reset" the graph will return to show the original data. +% Exit the function by pressing "Done". %% creating UI fig = figure; From 8f4ea8c6eddf3e9ee1dda56ddffafd5d51cf9382 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sat, 10 Jul 2021 13:16:29 +0200 Subject: [PATCH 15/43] Added example structure of params to documentation --- load_bruker.m | 20 ++++++++++++++++++++ load_matlab.m | 20 ++++++++++++++++++++ 2 files changed, 40 insertions(+) diff --git a/load_bruker.m b/load_bruker.m index 2997cd3..f17c638 100644 --- a/load_bruker.m +++ b/load_bruker.m @@ -10,6 +10,26 @@ function [Data,params] = load_bruker(path) % in the command window when calling the function. % % Note that this funtion is dependent on easyspin. +% +% Example for params output: +% params = +% +% struct with fields: +% +% Field_Center: 3500 +% Field_Sweep: 3400 +% Field_Step: 5 +% Accumulations: 100 +% laser_shotreprate: 20 +% Field_Start: 1800 +% Field_End: 5200 +% Field_Vector: [1×681 double] +% mwFreq: 9.6845 +% mwPower: 0.2000 +% QValue: 22800 +% mwAtten: 30 +% mwFreqs: [681×1 double] +% Name: "/some/path" %correct \ for / corrpath = replace(path,"\","/"); diff --git a/load_matlab.m b/load_matlab.m index 03613e9..33a8347 100644 --- a/load_matlab.m +++ b/load_matlab.m @@ -6,6 +6,26 @@ function [Data,params] = load_matlab(path) % 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: +% +% Field_Center: 3500 +% Field_Sweep: 3400 +% Field_Step: 5 +% Accumulations: 100 +% laser_shotreprate: 20 +% Field_Start: 1800 +% Field_End: 5200 +% Field_Vector: [1×681 double] +% mwFreq: 9.6845 +% mwPower: 0.2000 +% QValue: 22800 +% mwAtten: 30 +% mwFreqs: [681×1 double] +% Name: "/some/path" %correct \ for / corrpath = replace(path,"\","/") From 1db2b476f5f469dcef4efcc5f96ccace538968d4 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sat, 10 Jul 2021 13:37:11 +0200 Subject: [PATCH 16/43] Added appending applied parameters to params struct --- correct_magnetic_basline.m | 9 ++++++--- correct_time_baseline.m | 9 ++++++--- normalize_data.m | 11 +++++++---- 3 files changed, 19 insertions(+), 10 deletions(-) diff --git a/correct_magnetic_basline.m b/correct_magnetic_basline.m index 880073f..0f7ff58 100644 --- a/correct_magnetic_basline.m +++ b/correct_magnetic_basline.m @@ -1,12 +1,13 @@ -function [dataOUT] = correct_magnetic_basline(dataIN) +function [dataOUT,params] = correct_magnetic_basline(dataIN,params) %CORRECT_MAGNETIC_BASLINE UI for basline correction along field axis % -% Usage: [dataOUT] = CORRECT_MAGNETIC_BASLINE(dataIN), where dataIN is a -% dataset loaded via the LOAD_MATLAB or LOAD_BRUKER function. +% Usage: [dataOUT,params] = CORRECT_MAGNETIC_BASLINE(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. By pressing "Apply" the % correction will be executed and the graph changes to the corrected data. +% The number of field baseline 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". @@ -86,6 +87,8 @@ uiwait(fig) dataOUT_transp = dataOUT.'; plot(ax,dataOUT_transp) axis tight + %writing parameter + params.No_field_basline_pts = field_baseline; end function FieldResetButtonPushed(src,event) diff --git a/correct_time_baseline.m b/correct_time_baseline.m index 5758558..7447512 100644 --- a/correct_time_baseline.m +++ b/correct_time_baseline.m @@ -1,12 +1,13 @@ -function [dataOUT] = correct_time_baseline(dataIN) +function [dataOUT,params] = correct_time_baseline(dataIN,params) %CORRECT_TIME_BASELINE UI for basline correction along time axis % -% Usage: [dataOUT] = CORRECT_TIME_BASELINE(dataIN), where dataIN is a -% dataset loaded via the LOAD_MATLAB or LOAD_BRUKER function. +% 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". @@ -82,6 +83,8 @@ uiwait(fig) %plotting result plot(ax,dataOUT) axis tight + %writing parameter + params.pretrigger = pretrigger; end function TimeResetButtonPushed(src,event) diff --git a/normalize_data.m b/normalize_data.m index 8d1f4dc..3d56a43 100644 --- a/normalize_data.m +++ b/normalize_data.m @@ -1,13 +1,14 @@ -function [dataOUT] = normalize_data(dataIN) +function [dataOUT,params] = normalize_data(dataIN,params) %NORMALISE_DATA normalizes data by max of region % -% Usage: [dataOUT] = NORMALISE_DATA(dataIN), where dataIN is a dataset -% loaded via the LOAD_MATLAB or LOAD_BRUKER function. +% 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. +% changes to the normalized data. The borders of the maximum region 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". @@ -91,6 +92,8 @@ uiwait(fig) %plotting result with time as x axis plot(ax,dataOUT) axis tight + %writing parameter + params.region_of_max = [left_point right_point]; end function NormResetButtonPushed(src,event) From 540f40ec7c2bb65cb9affab949dd8f460b04657d Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 11 Jul 2021 16:28:53 +0200 Subject: [PATCH 17/43] Added writing max_mean to params. --- normalize_data.m | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/normalize_data.m b/normalize_data.m index 3d56a43..20dd4fb 100644 --- a/normalize_data.m +++ b/normalize_data.m @@ -7,8 +7,8 @@ function [dataOUT,params] = normalize_data(dataIN,params) % 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 will -% also be appended to the params struct. +% 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". @@ -94,6 +94,7 @@ uiwait(fig) axis tight %writing parameter params.region_of_max = [left_point right_point]; + params.max_mean = maxima_mean / max(maxima_mean); end function NormResetButtonPushed(src,event) From d79380d2b8841d9bf559e4f44fab9b27a7aec5c1 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 11 Jul 2021 16:37:18 +0200 Subject: [PATCH 18/43] Finished first idea of UI --- pre_simulation_TREPR.m | 280 ++++++++++++++++++++++++++++++++++++++++- 1 file changed, 276 insertions(+), 4 deletions(-) diff --git a/pre_simulation_TREPR.m b/pre_simulation_TREPR.m index 4221c6d..58627ad 100644 --- a/pre_simulation_TREPR.m +++ b/pre_simulation_TREPR.m @@ -1,7 +1,279 @@ -function [outputArg1,outputArg2] = pre_simulation_TREPR(inputArg1,inputArg2) +function [Exp,Sys,params] = pre_simulation_TREPR(dataIN,params) %PRE_SIMULATION_TREPR Summary of this function goes here % Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; -end +%% 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(src,event) + %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')); + Exp.Temperature = [T1 T2 T3]; %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 + + end + + function PreSimDoneButtonPushed(src,event) + close 'Manual Simulation' + end + +end From ece52240a2bfc557d5cdf25563c99bf575acff49 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 11 Jul 2021 22:59:27 +0200 Subject: [PATCH 19/43] Finished basis functionality --- pre_simulation_TREPR.m | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/pre_simulation_TREPR.m b/pre_simulation_TREPR.m index 58627ad..e2a9c4c 100644 --- a/pre_simulation_TREPR.m +++ b/pre_simulation_TREPR.m @@ -260,7 +260,9 @@ uiwait(fig) T1 = str2double(get(InpTx,'String')); T2 = str2double(get(InpTy,'String')); T3 = str2double(get(InpTz,'String')); - Exp.Temperature = [T1 T2 T3]; %Triplet population + 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')); @@ -269,7 +271,14 @@ uiwait(fig) 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 end function PreSimDoneButtonPushed(src,event) From 9c3514f19a9e440696717c00821cd656272aa35d Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 14 Jul 2021 11:12:42 +0200 Subject: [PATCH 20/43] Added Documentation --- pre_simulation_TREPR.m | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/pre_simulation_TREPR.m b/pre_simulation_TREPR.m index e2a9c4c..c7a882c 100644 --- a/pre_simulation_TREPR.m +++ b/pre_simulation_TREPR.m @@ -1,6 +1,14 @@ -function [Exp,Sys,params] = pre_simulation_TREPR(dataIN,params) -%PRE_SIMULATION_TREPR Summary of this function goes here -% Detailed explanation goes here +function [Exp,Sys,params] = pre_simulation_TREPR(params) +%PRE_SIMULATION_TREPR allows manual fitting of parameters in GUI +% +% Usage: [Exp,Sys,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 fitting. By pressing "Apply" the +% simulation will be calculated and displayed. %% creating UI fig = figure; From 62164f955be60c30660c931c73cab5bf1b0739ec Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 14 Jul 2021 11:14:34 +0200 Subject: [PATCH 21/43] Finished first idea of UI --- simulation_TREPR.m | 295 ++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 292 insertions(+), 3 deletions(-) diff --git a/simulation_TREPR.m b/simulation_TREPR.m index b052389..16f1189 100644 --- a/simulation_TREPR.m +++ b/simulation_TREPR.m @@ -1,7 +1,296 @@ -function [outputArg1,outputArg2] = simulation_TREPR(inputArg1,inputArg2) +function [params] = simulation_TREPR(Exp,Sys,params) %SIMULATION_TREPR Summary of this function goes here +% % Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; + +%% 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(Sys,Exp); +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) +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(src,event) + + end + + function SimDoneButtonPushed(src,event) + close 'Simulation' + end + end From b53f7f304430052a765303e2ec5e4eaacbdf5b63 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 14 Jul 2021 12:06:16 +0200 Subject: [PATCH 22/43] Custom simulation function for esfit. --- thyme.m | 9 +++++++++ 1 file changed, 9 insertions(+) create mode 100644 thyme.m diff --git a/thyme.m b/thyme.m new file mode 100644 index 0000000..0d2d6e2 --- /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); + + Exp.Temperature = Sys.Temperature; + y = pepper(Sys,Exp,Opt); +end \ No newline at end of file From 821ed661a478765e4ef8920053fb9c4342b37b07 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Wed, 14 Jul 2021 13:49:55 +0200 Subject: [PATCH 23/43] Implemented "thyme" fitting function --- simulation_TREPR.m | 41 ++++++++++++++++++++++++++++++++++------- 1 file changed, 34 insertions(+), 7 deletions(-) diff --git a/simulation_TREPR.m b/simulation_TREPR.m index 16f1189..1bf53f8 100644 --- a/simulation_TREPR.m +++ b/simulation_TREPR.m @@ -1,4 +1,4 @@ -function [params] = simulation_TREPR(Exp,Sys,params) +function [params] = simulation_TREPR(Exp,Sys0,params) %SIMULATION_TREPR Summary of this function goes here % % Detailed explanation goes here @@ -19,10 +19,12 @@ ax = axes(plotpanel); ax.XLabel.String = 'magnetic field'; ax.YLabel.String = 'Intensity'; %plot manual simulation -[bfield,spec] = pepper(Sys,Exp); +[bfield,spec] = pepper(Sys0,Exp); 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 @@ -284,13 +286,38 @@ uicontrol(InpTx); %passes focus to first input uiwait(fig) %% Callback functions - function SimStartButtonPushed(src,event) - + function BestSys = SimStartButtonPushed(src,event) + %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'); + %perform fit + Sys0.Temperature = [0 0 0]; + [BestSys,BestSpc] = esfit('thyme',params.max_mean,Sys0,Vary,Exp,[],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 + end + + function SimSaveButtonPushed(src,event) +% Sys = BestSys; end function SimDoneButtonPushed(src,event) close 'Simulation' end - -end - + +end \ No newline at end of file From 24891f8c1578a973420386a43febdb8a01ebd415 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Thu, 15 Jul 2021 18:03:53 +0200 Subject: [PATCH 24/43] corrected fatal assignment error --- thyme.m | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/thyme.m b/thyme.m index 0d2d6e2..f03b771 100644 --- a/thyme.m +++ b/thyme.m @@ -4,6 +4,6 @@ function y = thyme(Sys,Exp,Opt) % Takes Triplett populations into account when performing esfit. % Call as [B,Spec] = esfit('thyme',Sys,Exp,Opt); - Exp.Temperature = Sys.Temperature; + Sys.Temperature = Exp.Temperature; y = pepper(Sys,Exp,Opt); end \ No newline at end of file From 2aaf2902954ad453122b35614e64a08725b1cf06 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Thu, 15 Jul 2021 18:04:27 +0200 Subject: [PATCH 25/43] moved Exp and Sys output to params --- pre_simulation_TREPR.m | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/pre_simulation_TREPR.m b/pre_simulation_TREPR.m index c7a882c..1f04a71 100644 --- a/pre_simulation_TREPR.m +++ b/pre_simulation_TREPR.m @@ -1,14 +1,15 @@ -function [Exp,Sys,params] = pre_simulation_TREPR(params) +function [params] = pre_simulation_TREPR(params) %PRE_SIMULATION_TREPR allows manual fitting of parameters in GUI % -% Usage: [Exp,Sys,params] = PRE_SIMULATION_TREPR(params), where params is +% 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 fitting. By pressing "Apply" the -% simulation will be calculated and displayed. +% 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; @@ -287,6 +288,9 @@ uiwait(fig) 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(src,event) From 4be4569f50ac2376c86f9e7f1aac08a35fe1a98e Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Thu, 15 Jul 2021 18:04:54 +0200 Subject: [PATCH 26/43] implemented "Saving parameters" feature --- simulation_TREPR.m | 33 ++++++++++++++++++++++++++++----- 1 file changed, 28 insertions(+), 5 deletions(-) diff --git a/simulation_TREPR.m b/simulation_TREPR.m index 1bf53f8..24dc2b8 100644 --- a/simulation_TREPR.m +++ b/simulation_TREPR.m @@ -1,8 +1,19 @@ -function [params] = simulation_TREPR(Exp,Sys0,params) +function [params] = simulation_TREPR(params) %SIMULATION_TREPR Summary of this function goes here % % Detailed explanation goes here +%% 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'; @@ -19,7 +30,7 @@ ax = axes(plotpanel); ax.XLabel.String = 'magnetic field'; ax.YLabel.String = 'Intensity'; %plot manual simulation -[bfield,spec] = pepper(Sys0,Exp); +[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) @@ -286,7 +297,7 @@ uicontrol(InpTx); %passes focus to first input uiwait(fig) %% Callback functions - function BestSys = SimStartButtonPushed(src,event) + function SimStartButtonPushed(src,event) %get Vary and Opt from Input varT1 = str2double(get(InpTx,'String')); varT2 = str2double(get(InpTy,'String')); @@ -301,19 +312,31 @@ uiwait(fig) 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,Exp,[],FitOpt); + [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(src,event) -% Sys = BestSys; + %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(src,event) From 82852adbbee1da54a47affcd89b0bdb103ff0d35 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Thu, 15 Jul 2021 18:06:28 +0200 Subject: [PATCH 27/43] Includes simulation functions --- TR_EPR_script.m | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/TR_EPR_script.m b/TR_EPR_script.m index bc77fba..52328e0 100644 --- a/TR_EPR_script.m +++ b/TR_EPR_script.m @@ -4,9 +4,16 @@ close all %Script for calling the functions of TR-EPR toolbox %path to dataset -path = 'D:\Nextcloud\Uni\Bachelorarbeit\tr-epr-simulation\example_data.mat'; +datapath = 'C:\Users\lukas\Nextcloud\Uni\Bachelorarbeit\tr-epr-simulation\example_data.mat'; -raw_data = load_matlab(path); -time_corr_data = correct_time_baseline(raw_data); -full_corr_data = correct_magnetic_basline(time_corr_data); -norm_data = normalize_data(full_corr_data); \ No newline at end of file +[raw_data,params] = load_matlab(datapath); + +[time_corr_data,params] = correct_time_baseline(raw_data,params); + +[full_corr_data,params] = correct_magnetic_basline(time_corr_data,params); + +[norm_data,params] = normalize_data(full_corr_data,params); + +[params] = pre_simulation_TREPR(params); + +[params] = simulation_TREPR(params); \ No newline at end of file From e7c25325815afabc40f69aa5a3512a7716e6c9f6 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Thu, 15 Jul 2021 18:31:33 +0200 Subject: [PATCH 28/43] added documentation --- simulation_TREPR.m | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/simulation_TREPR.m b/simulation_TREPR.m index 24dc2b8..07d01b1 100644 --- a/simulation_TREPR.m +++ b/simulation_TREPR.m @@ -1,7 +1,19 @@ function [params] = simulation_TREPR(params) -%SIMULATION_TREPR Summary of this function goes here +%SIMULATION_TREPR uses esfit to perform fitting of TREPR simulation % -% Detailed explanation goes here +% 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 From 1210dbb16f2c73cd4820db3f6100ef11a42974df Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Fri, 16 Jul 2021 17:16:15 +0200 Subject: [PATCH 29/43] corrected typo in function name --- correct_magnetic_basline.m => correct_magnetic_baseline.m | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) rename correct_magnetic_basline.m => correct_magnetic_baseline.m (93%) diff --git a/correct_magnetic_basline.m b/correct_magnetic_baseline.m similarity index 93% rename from correct_magnetic_basline.m rename to correct_magnetic_baseline.m index 0f7ff58..8e49e0d 100644 --- a/correct_magnetic_basline.m +++ b/correct_magnetic_baseline.m @@ -1,7 +1,7 @@ -function [dataOUT,params] = correct_magnetic_basline(dataIN,params) -%CORRECT_MAGNETIC_BASLINE UI for basline correction along field axis +function [dataOUT,params] = correct_magnetic_baseline(dataIN,params) +%CORRECT_MAGNETIC_BASELINE UI for basline correction along field axis % -% Usage: [dataOUT,params] = CORRECT_MAGNETIC_BASLINE(dataIN,params), where +% 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 From 43184cd02fbb29025426a4e51100a0d344fd9296 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sat, 24 Jul 2021 15:55:15 +0200 Subject: [PATCH 30/43] Changed extraction of filename to MATLAB function "fileparts" --- load_bruker.m | 6 +++++- load_matlab.m | 5 +++-- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/load_bruker.m b/load_bruker.m index f17c638..b9cfb69 100644 --- a/load_bruker.m +++ b/load_bruker.m @@ -51,7 +51,11 @@ params.mwPower = bruker_params.MWPW * 1e3; params.QValue = "NOT RECORDED"; params.mwAtten = str2double(extractBefore(string(bruker_params.PowerAtten),' ')); params.mwFreqs = "NOT RECORDED"; -params.Name = string(bruker_params.TITL); + +%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 diff --git a/load_matlab.m b/load_matlab.m index 33a8347..2651886 100644 --- a/load_matlab.m +++ b/load_matlab.m @@ -28,12 +28,13 @@ function [Data,params] = load_matlab(path) % Name: "/some/path" %correct \ for / -corrpath = replace(path,"\","/") +corrpath = replace(path,"\","/"); load(corrpath,'Data','params') %get filename for further documentation and exporting figures -dataname = string(extractBefore(extractAfter(path,asManyOfPattern(wildcardPattern + "/")),'.')); +[datapath,dataname,~] = fileparts(corrpath); +params.Path = datapath; params.Name = dataname; %echo what information is contained in the structure called 'params' From f7abd92a7313350c77c16e089f65737c2805fe67 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sat, 24 Jul 2021 16:53:06 +0200 Subject: [PATCH 31/43] Function not able to get nested structs --- write_params_txt.m | 118 +++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 114 insertions(+), 4 deletions(-) diff --git a/write_params_txt.m b/write_params_txt.m index 3a9fb2c..415b7c8 100644 --- a/write_params_txt.m +++ b/write_params_txt.m @@ -1,7 +1,117 @@ -function [outputArg1,outputArg2] = write_params_txt(inputArg1,inputArg2) +function [] = write_params_txt(params) %WRITE_PARAMS_TXT Summary of this function goes here % Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; -end +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 Date: Sat, 24 Jul 2021 17:06:41 +0200 Subject: [PATCH 32/43] Added automatic saving of parameters to xml file --- TR_EPR_script.m | 6 +- example_data.xml | 2086 ++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 2090 insertions(+), 2 deletions(-) create mode 100644 example_data.xml diff --git a/TR_EPR_script.m b/TR_EPR_script.m index 52328e0..c08e59e 100644 --- a/TR_EPR_script.m +++ b/TR_EPR_script.m @@ -10,10 +10,12 @@ datapath = 'C:\Users\lukas\Nextcloud\Uni\Bachelorarbeit\tr-epr-simulation\exampl [time_corr_data,params] = correct_time_baseline(raw_data,params); -[full_corr_data,params] = correct_magnetic_basline(time_corr_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); \ No newline at end of file +[params] = simulation_TREPR(params); + 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<81963567+sakul-45@users.noreply.github.com> Date: Sat, 24 Jul 2021 21:05:49 +0200 Subject: [PATCH 33/43] Description in input fields --- correct_magnetic_baseline.m | 1 + correct_time_baseline.m | 1 + 2 files changed, 2 insertions(+) diff --git a/correct_magnetic_baseline.m b/correct_magnetic_baseline.m index 8e49e0d..14d5594 100644 --- a/correct_magnetic_baseline.m +++ b/correct_magnetic_baseline.m @@ -61,6 +61,7 @@ d.Callback = @FieldDoneButtonPushed; %create input field p = uicontrol(fig,'Style','edit'); +p.String = 'No. points baseline'; p.Units = 'Normalized'; p.Position = [.01 .01 .5 .05]; p.HorizontalAlignment = 'left'; diff --git a/correct_time_baseline.m b/correct_time_baseline.m index 7447512..982e9a8 100644 --- a/correct_time_baseline.m +++ b/correct_time_baseline.m @@ -60,6 +60,7 @@ 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'; From 6aa126fdc3f964deaf3df9a9efc8caa8355ec51e Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sat, 24 Jul 2021 21:38:16 +0200 Subject: [PATCH 34/43] Added trimming of rims --- correct_magnetic_baseline.m | 36 +++++++++++++++++++++++++----------- 1 file changed, 25 insertions(+), 11 deletions(-) diff --git a/correct_magnetic_baseline.m b/correct_magnetic_baseline.m index 14d5594..fb429c5 100644 --- a/correct_magnetic_baseline.m +++ b/correct_magnetic_baseline.m @@ -59,22 +59,35 @@ d.FontSize = 0.6; d.Tag = 'Done'; d.Callback = @FieldDoneButtonPushed; -%create input field -p = uicontrol(fig,'Style','edit'); -p.String = 'No. points baseline'; -p.Units = 'Normalized'; -p.Position = [.01 .01 .5 .05]; -p.HorizontalAlignment = 'left'; -p.FontUnits = 'Normalized'; -p.FontSize = 0.6; -p.Tag = 'FieldPoints'; +%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'; -uicontrol(p); %passes focus to input +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(src,event) - field_baseline = str2double(get(p,'String')); + 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); @@ -89,6 +102,7 @@ uiwait(fig) plot(ax,dataOUT_transp) axis tight %writing parameter + params.No_field_cut_pts = field_cut; params.No_field_basline_pts = field_baseline; end From 85c2af4bb411f5a0e58e8ab33454d66b5c2930d0 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sat, 24 Jul 2021 21:50:02 +0200 Subject: [PATCH 35/43] Corrected error of unadjusted field vector in params struct --- correct_magnetic_baseline.m | 3 +++ 1 file changed, 3 insertions(+) diff --git a/correct_magnetic_baseline.m b/correct_magnetic_baseline.m index fb429c5..7db474c 100644 --- a/correct_magnetic_baseline.m +++ b/correct_magnetic_baseline.m @@ -101,6 +101,9 @@ uiwait(fig) dataOUT_transp = dataOUT.'; plot(ax,dataOUT_transp) axis tight + %adjusting parameter + 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; From 957ce7a2fcc0604bb130227fe256e6d75de5a61e Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 25 Jul 2021 23:11:39 +0200 Subject: [PATCH 36/43] Fixed paramter correction in params struct. Some weren't taken into account previosly --- correct_magnetic_baseline.m | 5 +- example_data.xml | 1389 ++++++++++++++--------------------- 2 files changed, 558 insertions(+), 836 deletions(-) diff --git a/correct_magnetic_baseline.m b/correct_magnetic_baseline.m index 7db474c..8893a79 100644 --- a/correct_magnetic_baseline.m +++ b/correct_magnetic_baseline.m @@ -82,7 +82,7 @@ uicontrol(p1); %passes focus to input uiwait(fig) %% Callback functions - function FieldApplyButtonPushed(src,event) + function FieldApplyButtonPushed(~,event) field_baseline = str2double(get(p1,'String')); field_cut = str2double(get(p2,'String')); %field baseline CUTTING @@ -102,6 +102,9 @@ uiwait(fig) 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 diff --git a/example_data.xml b/example_data.xml index a671aa5..c8e264c 100644 --- a/example_data.xml +++ b/example_data.xml @@ -1,82 +1,12 @@ 3500 - 3400 + 2700 5 100 20 - 1800 - 5200 - 1800 - 1805 - 1810 - 1815 - 1820 - 1825 - 1830 - 1835 - 1840 - 1845 - 1850 - 1855 - 1860 - 1865 - 1870 - 1875 - 1880 - 1885 - 1890 - 1895 - 1900 - 1905 - 1910 - 1915 - 1920 - 1925 - 1930 - 1935 - 1940 - 1945 - 1950 - 1955 - 1960 - 1965 - 1970 - 1975 - 1980 - 1985 - 1990 - 1995 - 2000 - 2005 - 2010 - 2015 - 2020 - 2025 - 2030 - 2035 - 2040 - 2045 - 2050 - 2055 - 2060 - 2065 - 2070 - 2075 - 2080 - 2085 - 2090 - 2095 - 2100 - 2105 - 2110 - 2115 - 2120 - 2125 - 2130 - 2135 - 2140 - 2145 + 2150 + 5550 2150 2155 2160 @@ -617,77 +547,6 @@ 4835 4840 4845 - 4850 - 4855 - 4860 - 4865 - 4870 - 4875 - 4880 - 4885 - 4890 - 4895 - 4900 - 4905 - 4910 - 4915 - 4920 - 4925 - 4930 - 4935 - 4940 - 4945 - 4950 - 4955 - 4960 - 4965 - 4970 - 4975 - 4980 - 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From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Sun, 25 Jul 2021 23:16:31 +0200 Subject: [PATCH 37/43] Corrected calculation error --- correct_magnetic_baseline.m | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/correct_magnetic_baseline.m b/correct_magnetic_baseline.m index 8893a79..6da710e 100644 --- a/correct_magnetic_baseline.m +++ b/correct_magnetic_baseline.m @@ -104,7 +104,7 @@ uiwait(fig) %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_End = params.Field_End - params.Field_Step*field_cut; params.Field_Vector(:,1:field_cut) = []; params.Field_Vector(:,end-field_cut:end) = []; %writing parameter From 6f535bfd9281bb07ae28c0b8b884e17f9cdc36e2 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Tue, 27 Jul 2021 13:17:35 +0200 Subject: [PATCH 38/43] Added loading TimeBase vector into struct. Updated intern docs --- load_bruker.m | 33 ++++++++++++++++++--------------- load_matlab.m | 36 ++++++++++++++++++++---------------- 2 files changed, 38 insertions(+), 31 deletions(-) diff --git a/load_bruker.m b/load_bruker.m index b9cfb69..b6dd349 100644 --- a/load_bruker.m +++ b/load_bruker.m @@ -14,22 +14,24 @@ function [Data,params] = load_bruker(path) % Example for params output: % params = % -% struct with fields: +% struct with fields: Units % -% Field_Center: 3500 -% Field_Sweep: 3400 -% Field_Step: 5 -% Accumulations: 100 -% laser_shotreprate: 20 -% Field_Start: 1800 -% Field_End: 5200 -% Field_Vector: [1×681 double] -% mwFreq: 9.6845 -% mwPower: 0.2000 -% QValue: 22800 -% mwAtten: 30 -% mwFreqs: [681×1 double] -% Name: "/some/path" +% 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,"\","/"); @@ -51,6 +53,7 @@ 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); diff --git a/load_matlab.m b/load_matlab.m index 2651886..e07a977 100644 --- a/load_matlab.m +++ b/load_matlab.m @@ -10,27 +10,31 @@ function [Data,params] = load_matlab(path) % Example for params output: % params = % -% struct with fields: +% struct with fields: Units % -% Field_Center: 3500 -% Field_Sweep: 3400 -% Field_Step: 5 -% Accumulations: 100 -% laser_shotreprate: 20 -% Field_Start: 1800 -% Field_End: 5200 -% Field_Vector: [1×681 double] -% mwFreq: 9.6845 -% mwPower: 0.2000 -% QValue: 22800 -% mwAtten: 30 -% mwFreqs: [681×1 double] -% Name: "/some/path" +% 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(corrpath,'Data','params') +%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); From 906acc8bb068584501718bf1430a7042349bebe7 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Tue, 27 Jul 2021 13:19:28 +0200 Subject: [PATCH 39/43] Reviewed inters docs. Sorted out minor warnings in editor --- correct_magnetic_baseline.m | 12 +- correct_time_baseline.m | 6 +- example_data.xml | 10019 +++++++++++++++++++++++++++++++++- normalize_data.m | 7 +- pre_simulation_TREPR.m | 4 +- simulation_TREPR.m | 6 +- 6 files changed, 10028 insertions(+), 26 deletions(-) diff --git a/correct_magnetic_baseline.m b/correct_magnetic_baseline.m index 6da710e..bd1cd3b 100644 --- a/correct_magnetic_baseline.m +++ b/correct_magnetic_baseline.m @@ -5,9 +5,11 @@ function [dataOUT,params] = correct_magnetic_baseline(dataIN,params) % 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. By pressing "Apply" the -% correction will be executed and the graph changes to the corrected data. -% The number of field baseline points will also be appended to the params struct. +% 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". @@ -112,12 +114,12 @@ uiwait(fig) params.No_field_basline_pts = field_baseline; end - function FieldResetButtonPushed(src,event) + function FieldResetButtonPushed(~,~) plot(ax,dataIN_transp) axis tight end - function FieldDoneButtonPushed(src,event) + function FieldDoneButtonPushed(~,~) close 'Correct Magnetic Baseline' end diff --git a/correct_time_baseline.m b/correct_time_baseline.m index 982e9a8..eff1935 100644 --- a/correct_time_baseline.m +++ b/correct_time_baseline.m @@ -72,7 +72,7 @@ uicontrol(inp); %passes focus to input uiwait(fig) %% Callback functions - function TimeApplyButtonPushed(src,event) + function TimeApplyButtonPushed(~,~) pretrigger = str2double(get(inp,'String')); %timeline CORRECTING data_size = size(dataIN); @@ -88,12 +88,12 @@ uiwait(fig) params.pretrigger = pretrigger; end - function TimeResetButtonPushed(src,event) + function TimeResetButtonPushed(~,~) plot(ax,dataIN) axis tight end - function TimeDoneButtonPushed(src,event) + function TimeDoneButtonPushed(~,~) close 'Correct Time Baseline' end diff --git a/example_data.xml b/example_data.xml index c8e264c..714c189 100644 --- a/example_data.xml +++ b/example_data.xml @@ -6,7 +6,7 @@ 100 20 2150 - 5550 + 4850 2150 2155 2160 @@ -1232,6 +1232,10007 @@ 9.6844 9.6844 9.6844 + -5.0024e-06 + -4.9974e-06 + -4.9924e-06 + -4.9874e-06 + -4.9824e-06 + -4.9774e-06 + -4.9724e-06 + -4.9674e-06 + -4.9624e-06 + -4.9574e-06 + -4.9524e-06 + -4.9474e-06 + -4.9424e-06 + -4.9374e-06 + -4.9324e-06 + -4.9274e-06 + -4.9224e-06 + -4.9174e-06 + -4.9124e-06 + -4.9074e-06 + -4.9024e-06 + -4.8974e-06 + -4.8924e-06 + -4.8874e-06 + -4.8824e-06 + -4.8774e-06 + -4.8724e-06 + -4.8674e-06 + -4.8624e-06 + -4.8574e-06 + -4.8524e-06 + -4.8474e-06 + -4.8424e-06 + -4.8374e-06 + -4.8324e-06 + -4.8274e-06 + 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4.4818e-05 + 4.4823e-05 + 4.4828e-05 + 4.4833e-05 + 4.4838e-05 + 4.4843e-05 + 4.4848e-05 + 4.4853e-05 + 4.4858e-05 + 4.4863e-05 + 4.4868e-05 + 4.4873e-05 + 4.4878e-05 + 4.4883e-05 + 4.4888e-05 + 4.4893e-05 + 4.4898e-05 + 4.4903e-05 + 4.4908e-05 + 4.4913e-05 + 4.4918e-05 + 4.4923e-05 + 4.4928e-05 + 4.4933e-05 + 4.4938e-05 + 4.4943e-05 + 4.4948e-05 + 4.4953e-05 + 4.4958e-05 + 4.4963e-05 + 4.4968e-05 + 4.4973e-05 + 4.4978e-05 + 4.4983e-05 + 4.4988e-05 + 4.4993e-05 + 4.4998e-05 C:/Users/lukas/Nextcloud/Uni/Bachelorarbeit/tr-epr-simulation example_data 1100 @@ -1783,23 +11784,23 @@ 1 2 2150 - 50 + 75 8 0 0 - 0.7 - 0.3 + 0.71429 + 0.28571 1 1.9934 - 2149.3536 - 70 - 8.7718 + 2149.179 + 66.30665 + 8.9943 0 0 - -1.0912 - 2.0912 + 0.5949 + 0.4051 1 diff --git a/normalize_data.m b/normalize_data.m index 20dd4fb..81b3eab 100644 --- a/normalize_data.m +++ b/normalize_data.m @@ -82,7 +82,7 @@ uicontrol(p1); %passes focus to first input uiwait(fig) %% Callback functions - function NormApplyButtonPushed(src,event) + 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 @@ -97,14 +97,13 @@ uiwait(fig) params.max_mean = maxima_mean / max(maxima_mean); end - function NormResetButtonPushed(src,event) + function NormResetButtonPushed(~,~) plot(ax,dataIN) axis tight end - function NormDoneButtonPushed(src,event) + function NormDoneButtonPushed(~,~) close 'Normalize Data' end end - diff --git a/pre_simulation_TREPR.m b/pre_simulation_TREPR.m index 1f04a71..bb4d6d2 100644 --- a/pre_simulation_TREPR.m +++ b/pre_simulation_TREPR.m @@ -259,7 +259,7 @@ uicontrol(InpTx); %passes focus to first input uiwait(fig) %% Callback functions - function PreSimApplyButtonPushed(src,event) + function PreSimApplyButtonPushed(~,~) %get values from params Exp.mwFreq = params.mwFreq; % GHz Exp.nPoints = length(params.Field_Vector); @@ -293,7 +293,7 @@ uiwait(fig) params.Triplett_pop = Exp.Temperature; end - function PreSimDoneButtonPushed(src,event) + function PreSimDoneButtonPushed(~,~) close 'Manual Simulation' end diff --git a/simulation_TREPR.m b/simulation_TREPR.m index 07d01b1..0c9c731 100644 --- a/simulation_TREPR.m +++ b/simulation_TREPR.m @@ -309,7 +309,7 @@ uicontrol(InpTx); %passes focus to first input uiwait(fig) %% Callback functions - function SimStartButtonPushed(src,event) + function SimStartButtonPushed(~,~) %get Vary and Opt from Input varT1 = str2double(get(InpTx,'String')); varT2 = str2double(get(InpTy,'String')); @@ -343,7 +343,7 @@ uiwait(fig) eventdata.BestSys = BestSys; end - function SimSaveButtonPushed(src,event) + function SimSaveButtonPushed(~,~) %set current parameters as new start values eventdata.simSys = eventdata.BestSys; eventdata.simExp.Temperature = eventdata.BestSys.Temperature; @@ -351,7 +351,7 @@ uiwait(fig) params.Fitted_Simulation = eventdata.BestSys; end - function SimDoneButtonPushed(src,event) + function SimDoneButtonPushed(~,~) close 'Simulation' end From 9a5acfd6f3438e3d59ced3c5833769bde5e3b588 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Tue, 27 Jul 2021 14:38:34 +0200 Subject: [PATCH 40/43] finished basic functionality for printing figures --- .gitignore | 2 ++ print_figure_pdf.m | 63 ++++++++++++++++++++++++++++++++++++++++++---- 2 files changed, 60 insertions(+), 5 deletions(-) diff --git a/.gitignore b/.gitignore index 3e3461a..392ae2d 100644 --- a/.gitignore +++ b/.gitignore @@ -1 +1,3 @@ *.asv +*.pdf +*.xml diff --git a/print_figure_pdf.m b/print_figure_pdf.m index a53a380..7305ace 100644 --- a/print_figure_pdf.m +++ b/print_figure_pdf.m @@ -1,7 +1,60 @@ -function [outputArg1,outputArg2] = print_figure_pdf(inputArg1,inputArg2) -%PRINT_FIGURE_PDF Summary of this function goes here -% Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; +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 From 1e07546a6355e198b6b8a68307ec32e901cd0b82 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Tue, 27 Jul 2021 14:41:46 +0200 Subject: [PATCH 41/43] added figure printing --- TR_EPR_script.m | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/TR_EPR_script.m b/TR_EPR_script.m index c08e59e..e5a27f7 100644 --- a/TR_EPR_script.m +++ b/TR_EPR_script.m @@ -18,4 +18,7 @@ datapath = 'C:\Users\lukas\Nextcloud\Uni\Bachelorarbeit\tr-epr-simulation\exampl [params] = simulation_TREPR(params); -writestruct(params,strcat(params.Path,"/",params.Name,".xml")); \ No newline at end of file +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 From 65f5a71e58ea11973642609d04f0e1725495c020 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Tue, 27 Jul 2021 14:48:43 +0200 Subject: [PATCH 42/43] removed from tracking --- example_data.xml | 1098 ++++++++++++++++++++++------------------------ 1 file changed, 529 insertions(+), 569 deletions(-) diff --git a/example_data.xml b/example_data.xml index 714c189..60c0d9f 100644 --- a/example_data.xml +++ b/example_data.xml @@ -1,22 +1,12 @@ 3500 - 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75 + 70 8 0 @@ -11794,13 +11754,13 @@ 1 1.9934 - 2149.179 - 66.30665 - 8.9943 + 2150.3379 + 66.695461 + 9 0 0 - 0.5949 - 0.4051 + 0.55912 + 0.44088 1 From 05e1ede24f141156cf5ae0e3ed956a367376a5f3 Mon Sep 17 00:00:00 2001 From: sakul-45 <81963567+sakul-45@users.noreply.github.com> Date: Tue, 27 Jul 2021 15:06:00 +0200 Subject: [PATCH 43/43] no longer needed --- EPR_script.m | 217 ------------------------------------------- double_2D_3D_plot.m | 7 -- example_results.xlsx | Bin 3135 -> 0 bytes 3 files changed, 224 deletions(-) delete mode 100644 EPR_script.m delete mode 100644 double_2D_3D_plot.m delete mode 100644 example_results.xlsx 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/double_2D_3D_plot.m b/double_2D_3D_plot.m deleted file mode 100644 index 2d6d8d1..0000000 --- a/double_2D_3D_plot.m +++ /dev/null @@ -1,7 +0,0 @@ -function [outputArg1,outputArg2] = double_2D_3D_plot(inputArg1,inputArg2) -%DOUBLE_2D_3D_PLOT Summary of this function goes here -% Detailed explanation goes here -outputArg1 = inputArg1; -outputArg2 = inputArg2; -end - diff --git a/example_results.xlsx b/example_results.xlsx deleted file mode 100644 index 7f6af964441a818dbb5c9b72cd6f07e3dea5bc8a..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3135 zcmZ`*2{=>>8y<$4FpZ@l*%BEv69y4NmdMDY#>F>l0+Hk}%AWYO;=HVy>>pP6(xY zn=U5HQ1+d)AzisNM3%Ut`#*m-|NYN-p7TBDJm>w+^S$5s-tV=w2J*oG0KhIl@q_HM zn1;4YC=UQ22Lu52aG&DM0{lZf{6h$K;g>vuoz$-Q5$k9j7?y^}iRfmIL^B2_A4dy0 z<1BD8U09>@VD(%2M{lbwxmHy%(+`vr4y18|;ENVmKjnP3sHt7&Ux9yiF2wK{-Y1LP$F0a7nG>;zk#A&Uv~hP^Il?Tx%Qr<%Te7;n4Z z+L{($-*O>+Hue1k=j+*bxP)W-83>HC2+wF3#QW|L_|w<|7ThKDDiUb>1ARRon0)uR zv`KI&6yiogkOwhXU2XfCm}~;2Xu!-XdpDRcCrLLIVuAoZ7F;}qmGX-2vu_?7E0El) zrmVFH#~!(rGXgZzp5!Cm5|h+F!3;dtP-hST?d~7o_sj}XNNTanM5qZ$VmX$b`BFXY zjwzP(95N+CwIla2-G?T%dLOxREK<|?g?kP}DlNui`m|tQqSql!h~o<9OBZZ+?3pVH zp^s*Ilbb8~svhnY86^olx&P%4=dYk2i?KASz4e@1gd#5hAjOSWi0XgW6BZEU>lzT? zyZtwOtF0onk=mpo5>HTi9>uUXkw9G)Z7ds$ib=sRTp4j$Jp+$kwV9r=9gZzJaB6zp z_@X_d<7ly#*a}Lrm?{PX?PVB+fS%62Y*i)>mI0ym9O30C*9=Qu=>-Mvk|PGm`BMsT z$m2c>sftPEP<>ojt?VB-oSODat=Fj~KGw2Sp3K>p^X|~%wd@6B)oQ

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