1 | #pragma rtGlobals=1 // Use modern global access method. |
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2 | #pragma version=5.0 |
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3 | #pragma IgorVersion=6.0 |
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4 | |
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5 | //************************** |
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6 | //procedures for creating and initializing the FIT panel |
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7 | //global variables (numerical only) are kept in root:myGlobals:FIT folder, |
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8 | //created as needed |
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9 | // |
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10 | //also contains code for the FIT_RPA panel and its fitting procedures |
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11 | // |
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12 | //************************** |
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13 | // |
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14 | |
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15 | //main procedures to open the panel, initializing the data folder and global variables |
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16 | //as necessary. All are kept in a :FIT subfolder to avoid overlap with other variables |
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17 | // |
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18 | // To use any of the fit functions in the FIT panel, I(Q) data must already |
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19 | // be loaded into memory (using "plot" from the 1-D data operations |
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20 | // ** this may be useful to change in the future, replacing the 3 popups |
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21 | // with a list box - allowing the user to pick/load the data from the fit panel |
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22 | // and not offering any choice of q/i/s waves to use. (more consistent with the operation |
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23 | // of the FIT/RPA panel) |
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24 | // |
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25 | Proc OpenFitPanel() |
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26 | If(WinType("FitPanel") == 0) |
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27 | //create the necessary data folder |
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28 | NewDataFolder/O root:myGlobals:FIT |
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29 | //initialize the values |
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30 | Variable/G root:myGlobals:FIT:gLolim = 0.02 |
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31 | Variable/G root:myGlobals:FIT:gUplim = 0.04 |
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32 | Variable/G root:myGlobals:FIT:gExpA = 1 |
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33 | Variable/G root:myGlobals:FIT:gExpB = 1 |
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34 | Variable/G root:myGlobals:FIT:gExpC = 1 |
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35 | Variable/G root:myGlobals:FIT:gBack = 0 |
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36 | String/G root:myGlobals:FIT:gDataPopList = "none" |
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37 | FitPanel() |
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38 | else |
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39 | //window already exists, just bring to front for update |
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40 | DoWindow/F FitPanel |
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41 | CheckBox check0,value=0 //deselect the checkbox to use cursors |
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42 | endif |
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43 | //pop the file menu |
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44 | FIT_FilePopMenuProc("",1,"") |
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45 | End |
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46 | |
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47 | //the actual window recreation macro to draw the fit panel. Globals and data folder must |
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48 | // already be initialized |
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49 | Window FitPanel() |
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50 | String angst = root:myGlobals:gAngstStr |
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51 | PauseUpdate; Silent 1 // building window... |
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52 | NewPanel /W=(461,46,735,455)/K=1 |
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53 | ModifyPanel cbRGB=(32768,54615,65535), fixedSize=1 |
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54 | SetDrawLayer UserBack |
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55 | DrawText 56,20,"Select Experimental Data" |
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56 | DrawText 66,138,"q-range to fit ("+angst+"^-1)" |
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57 | DrawText 42,268,"Select the y and x-axis scaling" |
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58 | DrawLine 1,21,271,21 |
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59 | DrawLine -1,272,273,272 |
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60 | DrawLine -1,140,272,140 |
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61 | // PopupMenu xwave,pos={13,31},size={158,19},title="q-values" |
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62 | // PopupMenu xwave,help={"Select the experimental q-values. If no data is available, use Macro LoadQISData or LoadQSIGData."} |
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63 | // PopupMenu xwave,mode=1,value= #"WaveList(\"*q\",\";\",\"\")" |
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64 | PopupMenu ywave,pos={13,40},size={154,19},title="Data File" |
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65 | PopupMenu ywave,help={"Select the experimental intensity values"} |
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66 | PopupMenu ywave,mode=1,value=root:myGlobals:FIT:gDataPopList,proc=FIT_FilePopMenuProc |
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67 | Button loadButton,pos={25,80},size={130,20},proc=FIT_Load_Proc,title="Load and Plot File" |
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68 | Button loadButton,help={"After choosing a file, load it into memory and plot it with this button."} |
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69 | Button helpButton,pos={200,80},size={25,20},proc=showFITHelp,title="?" |
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70 | Button helpButton,help={"Show help file for linearized fitting"} |
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71 | // PopupMenu ewave,pos={13,87},size={186,19},title="Std. Deviation" |
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72 | // PopupMenu ewave,help={"Select the standard deviation of the intensity"} |
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73 | // PopupMenu ewave,mode=1,value= #"WaveList(\"*s\",\";\",\"\")" |
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74 | PopupMenu ymodel,pos={20,281},size={76,19},title="y-axis" |
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75 | PopupMenu ymodel,help={"This popup selects how the y-axis will be linearized based on the chosen data"} |
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76 | PopupMenu ymodel,mode=1,value= #"\"I;log(I);ln(I);1/I;I^a;Iq^a;I^a q^b;1/sqrt(I);ln(Iq);ln(Iq^2)\"" |
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77 | Button GoFit,pos={60,367},size={70,20},proc=DispatchModel,title="Do the Fit" |
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78 | Button GoFit,help={"This button will do the specified fit using the selections in this panel"} |
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79 | Button DoneButton,pos={180,367},size={50,20},proc=FITDoneButton,title="Done" |
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80 | Button DoneButton,help={"This button will close the panel and the associated graph"} |
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81 | SetVariable lolim,pos={64,147},size={134,17},title="Lower Limit" |
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82 | SetVariable lolim,help={"Enter the lower q-limit to perform the fit ("+angst+"^-1)"} |
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83 | SetVariable lolim,limits={0,5,0},value= root:myGlobals:FIT:gLolim |
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84 | SetVariable uplim,pos={63,169},size={134,17},title="Upper Limit" |
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85 | SetVariable uplim,help={"Enter the upper q-limit to perform the fit ("+angst+"^-1)"} |
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86 | SetVariable uplim,limits={0,5,0},value= root:myGlobals:FIT:gUplim |
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87 | SetVariable expa,pos={13,311},size={80,17},title="pow \"a\"" |
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88 | SetVariable expa,help={"This sets the exponent \"a\" for some y-axis formats. The value is ignored if the model does not use an adjustable exponent"} |
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89 | SetVariable expa,limits={-2,10,0},value= root:myGlobals:FIT:gExpA |
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90 | SetVariable expb,pos={98,311},size={80,17},title="pow \"b\"" |
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91 | SetVariable expb,help={"This sets the exponent \"b\" for some x-axis formats. The value is ignored if the model does not use an adjustable exponent"} |
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92 | SetVariable expb,limits={0,10,0},value= root:myGlobals:FIT:gExpB |
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93 | PopupMenu xmodel,pos={155,280},size={79,19},title="x-axis" |
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94 | PopupMenu xmodel,help={"This popup selects how the x-axis will be linearized given the chosen data"} |
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95 | PopupMenu xmodel,mode=1,value= #"\"q;log(q);q^2;q^c\"" |
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96 | CheckBox check0,pos={18,223},size={240,20},title="Use cursor range from FitWindow" |
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97 | CheckBox check0,help={"Checking this will perform a fit between the cursors on the graph in FitWindow and ignore the numerical limits typed above"},value=0 |
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98 | SetVariable back,pos={70,338},size={139,17},title="background" |
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99 | SetVariable back,help={"This constant background value will be subtracted from the experimental intensity before fitting is done"} |
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100 | SetVariable back,limits={-Inf,Inf,0},value= root:myGlobals:FIT:gBack |
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101 | SetVariable expc,pos={182,310},size={80,17},title="pow \"c\"" |
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102 | SetVariable expc,help={"This sets the exponent \"c\" for some x-axis formats. The value is ignored if the model does not use \"c\" as an adjustable exponent"} |
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103 | SetVariable expc,limits={-10,10,0},value= root:myGlobals:FIT:gExpC |
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104 | Button sh_all,pos={65,193},size={130,20},proc=ShowAllButtonProc,title="Show Full q-range" |
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105 | Button sh_all,help={"Use this to show the entire q-range of the data rather than just the fitted range."} |
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106 | EndMacro |
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107 | |
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108 | |
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109 | Proc FITDoneButton(ctrlName): ButtonControl |
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110 | String ctrlName |
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111 | DoWindow/K FitWindow |
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112 | DoWindow/K FitPanel |
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113 | end |
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114 | |
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115 | Proc showFITHelp(ctrlName): ButtonControl |
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116 | String ctrlName |
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117 | DisplayHelpTopic/K=1 "SANS Data Reduction Tutorial[Fit Lines to Your Data]" |
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118 | if(V_flag !=0) |
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119 | DoAlert 0,"The SANS Data Reduction Tutorial Help file could not be found" |
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120 | endif |
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121 | end |
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122 | |
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123 | //Loads the selected file for fitting |
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124 | //graphs the data as needed |
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125 | Proc FIT_Load_Proc(ctrlName): ButtonControl |
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126 | String ctrlName |
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127 | |
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128 | //Load the data |
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129 | String tempName="",partialName="" |
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130 | Variable err |
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131 | ControlInfo $"ywave" |
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132 | //find the file from the partial filename |
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133 | If( (cmpstr(S_value,"")==0) || (cmpstr(S_value,"none")==0) ) |
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134 | //null selection, or "none" from any popup |
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135 | Abort "no file selected in popup menu" |
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136 | else |
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137 | //selection not null |
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138 | partialName = S_value |
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139 | //Print partialName |
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140 | Endif |
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141 | //get a valid file based on this partialName and catPathName |
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142 | tempName = FindValidFilename(partialName) |
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143 | |
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144 | //prepend path to tempName for read routine |
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145 | PathInfo catPathName |
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146 | |
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147 | tempName = S_path + tempName |
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148 | |
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149 | //load in the data (into the its own folder) |
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150 | A_LoadOneDDataWithName(tempName,0) |
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151 | //Print S_fileName |
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152 | //Print tempName |
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153 | |
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154 | String cleanLastFileName = CleanupName(root:Packages:NIST:gLastFileName,0) |
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155 | |
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156 | tempName="root:"+cleanLastFileName+":"+cleanLastFileName |
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157 | Duplicate/O $(tempName+"_q") xAxisWave |
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158 | //tempName=cleanLastFileName+"_i" |
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159 | Duplicate/O $(tempName+"_i") yAxisWave |
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160 | //tempName=cleanLastFileName+"_s" |
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161 | Duplicate/O $(tempName+"_s") yErrWave |
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162 | |
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163 | //Plot, and adjust the scaling to match the axis scaling set by the popups |
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164 | Rescale_Data() |
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165 | |
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166 | End |
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167 | |
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168 | //gets a valid file list (simply not the files with ".SAn" in the name) |
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169 | // |
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170 | Function FIT_FilePopMenuProc(ctrlName,popNum,popStr) : PopupMenuControl |
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171 | String ctrlName |
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172 | Variable popNum |
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173 | String popStr |
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174 | |
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175 | String tempStr=ReducedDataFileList(ctrlName) |
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176 | if(strlen(tempStr)==0) |
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177 | tempStr = "Pick the data path" |
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178 | Endif |
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179 | String/G root:myGlobals:FIT:gDataPopList =tempStr //function is in NSORT.ipf |
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180 | ControlUpdate ywave |
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181 | |
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182 | End |
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183 | |
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184 | //direct porting of the fit program from the VAX, with no corrections and only |
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185 | //minor modifications of additional linearizations and the option |
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186 | //to subtract a constant (q-independent) background value before doing any |
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187 | //of the fits. The original data on disk (and as loaded) is never modified, all |
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188 | //manipulation is done from a copy of the data. |
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189 | |
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190 | //button procedure to show the entire axis range of the data, rather than just |
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191 | //the fitted range, which is the default display after a fit is performed |
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192 | // |
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193 | Function ShowAllButtonProc(ctrlName) : ButtonControl |
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194 | String ctrlName |
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195 | |
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196 | //bring the FitWindow to the front and Autoscale the axes |
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197 | DoWindow/F FitWindow |
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198 | SetAxis/A |
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199 | End |
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200 | |
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201 | // function that takes the current dataset (already loaded) |
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202 | // and replots it based on the X/Y axis scaling selected in the popups |
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203 | // (does not fit the data) |
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204 | // |
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205 | Function Rescale_Data() |
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206 | |
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207 | //Scaling exponents and background value |
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208 | Variable pow_a,pow_b,pow_c,bkg |
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209 | ControlInfo/W=FitPanel expa |
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210 | pow_a = V_value |
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211 | ControlInfo/W=FitPanel expb |
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212 | pow_b = V_value |
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213 | ControlInfo/W=FitPanel expc |
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214 | pow_c = V_value |
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215 | ControlInfo/W=FitPanel back |
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216 | bkg = V_value |
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217 | |
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218 | //check for physical limits on exponent values |
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219 | // if bad values found, alert, and reset to good values so the rescaling can continue |
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220 | NVAR gA = root:myGlobals:FIT:gExpA |
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221 | NVAR gB = root:myGlobals:FIT:gExpB |
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222 | NVAR gC = root:myGlobals:FIT:gExpC |
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223 | if((pow_a < -2) || (pow_a > 10)) |
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224 | DoAlert 0,"Exponent a must be in the range (-2,10) - the exponent a has been reset to 1" |
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225 | gA = 1 |
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226 | endif |
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227 | if((pow_b < 0) || (pow_b > 10)) |
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228 | DoAlert 0,"Exponent b must be in the range (0,10) - the exponent b has been reset to 1" |
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229 | gB = 1 |
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230 | endif |
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231 | //if q^c is the x-scaling, c must be be within limits and also non-zero |
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232 | ControlInfo/W=FitPanel xModel |
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233 | If (cmpstr("q^c",S_Value) == 0) |
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234 | if(pow_c == 0) |
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235 | DoAlert 0,"Exponent c must be non-zero, c has been reset to 1" |
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236 | gC = 1 |
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237 | endif |
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238 | if((pow_c < -10) || (pow_c > 10)) |
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239 | DoAlert 0,"Exponent c must be in the range (-10,10), c has been reset to 1" |
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240 | gC = 1 |
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241 | endif |
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242 | endif |
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243 | |
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244 | //do the rescaling of the data |
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245 | // get the current experimental q, I, and std dev. waves (as they would be loaded ) |
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246 | |
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247 | //ControlInfo/W=FitPanel ywave |
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248 | //get the filename from the global as it's loaded, rather from the popup - as version numbers |
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249 | // do cause problems here. This global is also used later in this function |
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250 | SVAR gLastFileName = root:Packages:NIST:gLastFileName |
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251 | String tempStr = CleanupName(gLastFileName,0) |
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252 | String tempName = "root:"+tempStr+":"+tempStr |
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253 | |
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254 | Wave xw = $(tempName+"_q") |
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255 | Wave yw = $(tempName+"_i") |
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256 | Wave ew = $(tempName+"_s") |
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257 | |
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258 | //variables set for each model to control look of graph |
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259 | Variable xlow,xhigh,ylow,yhigh,yes_cursors |
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260 | String xlabel,ylabel,xstr,ystr |
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261 | //check for proper y-scaling selection, make the necessary waves |
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262 | ControlInfo/W=FitPanel yModel |
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263 | ystr = S_Value |
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264 | // print "ystr = ",ystr |
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265 | do |
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266 | // make the new yaxis waves, including weighting wave |
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267 | Duplicate/O yw yAxisWave,yErrWave,yWtWave,residWave |
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268 | //subtract the background value from yAxisWave before doing any rescaling |
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269 | yAxisWave = yw - bkg |
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270 | |
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271 | If (cmpstr("I",S_Value) == 0) |
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272 | SetScale d 0,0,"1/cm",yAxisWave |
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273 | yErrWave = ew |
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274 | yWtWave = 1/yErrWave |
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275 | yAxisWave = yAxisWave |
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276 | ylabel = "I(q)" |
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277 | break |
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278 | endif |
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279 | If (cmpstr("ln(I)",S_Value) == 0) |
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280 | SetScale d 0,0,"",yAxisWave |
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281 | yErrWave = ew/yAxisWave |
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282 | yWtWave = 1/yErrWave |
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283 | yAxisWave = ln(yAxisWave) |
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284 | ylabel = "ln(I)" |
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285 | break |
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286 | endif |
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287 | If (cmpstr("log(I)",S_Value) == 0) |
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288 | SetScale d 0,0,"",yAxisWave |
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289 | yErrWave = ew/(2.30*yAxisWave) |
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290 | yWtWave = 1/yErrWave |
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291 | yAxisWave = log(yAxisWave) |
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292 | ylabel = "log(I)" |
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293 | break |
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294 | endif |
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295 | If (cmpstr("1/I",S_Value) == 0) |
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296 | SetScale d 0,0,"",yAxisWave |
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297 | yErrWave = ew/yAxisWave^2 |
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298 | yWtWave = 1/yErrWave |
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299 | yAxisWave = 1/yAxisWave |
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300 | ylabel = "1/I" |
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301 | break |
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302 | endif |
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303 | If (cmpstr("I^a",S_Value) == 0) |
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304 | SetScale d 0,0,"",yAxisWave |
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305 | yErrWave = ew*abs(pow_a*(yAxisWave^(pow_a-1))) |
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306 | yWtWave = 1/yErrWave |
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307 | yAxisWave = yAxisWave^pow_a |
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308 | ylabel = "I^"+num2str(pow_a) |
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309 | break |
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310 | endif |
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311 | If (cmpstr("Iq^a",S_Value) == 0) |
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312 | SetScale d 0,0,"",yAxisWave |
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313 | yErrWave = ew*xw^pow_a |
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314 | yWtWave = 1/yErrWave |
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315 | yAxisWave = yAxisWave*xw^pow_a |
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316 | ylabel = "I*q^"+num2str(pow_a) |
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317 | break |
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318 | endif |
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319 | If (cmpstr("I^a q^b",S_Value) == 0) |
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320 | SetScale d 0,0,"",yAxisWave |
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321 | yErrWave = ew*abs(pow_a*(yAxisWave^(pow_a-1)))*xw^pow_b |
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322 | yWtWave = 1/yErrWave |
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323 | yAxisWave = yAxisWave^pow_a*xw^pow_b |
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324 | ylabel = "I^" + num2str(pow_a) + "q^"+num2str(pow_b) |
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325 | break |
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326 | endif |
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327 | If (cmpstr("1/sqrt(I)",S_Value) == 0) |
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328 | SetScale d 0,0,"",yAxisWave |
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329 | yErrWave = 0.5*ew*yAxisWave^(-1.5) |
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330 | yWtWave = 1/yErrWave |
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331 | yAxisWave = 1/sqrt(yAxisWave) |
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332 | ylabel = "1/sqrt(I)" |
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333 | break |
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334 | endif |
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335 | If (cmpstr("ln(Iq)",S_Value) == 0) |
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336 | SetScale d 0,0,"",yAxisWave |
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337 | yErrWave =ew/yAxisWave |
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338 | yWtWave = 1/yErrWave |
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339 | yAxisWave = ln(xw*yAxisWave) |
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340 | ylabel = "ln(q*I)" |
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341 | break |
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342 | endif |
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343 | If (cmpstr("ln(Iq^2)",S_Value) == 0) |
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344 | SetScale d 0,0,"",yAxisWave |
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345 | yErrWave = ew/yAxisWave |
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346 | yWtWave = 1/yErrWave |
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347 | yAxisWave = ln(xw*xw*yAxisWave) |
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348 | ylabel = "ln(I*q^2)" |
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349 | break |
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350 | endif |
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351 | //more ifs for each case |
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352 | |
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353 | // if selection not found, abort |
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354 | DoAlert 0,"Y-axis scaling incorrect. Aborting" |
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355 | Abort |
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356 | while(0) //end of "case" statement for y-axis scaling |
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357 | |
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358 | |
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359 | //check for proper x-scaling selection |
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360 | Variable low,high |
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361 | |
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362 | ControlInfo/W=FitPanel lolim |
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363 | low = V_value |
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364 | ControlInfo/W=FitPanel uplim |
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365 | high = V_value |
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366 | if ((high<low) || (high==low)) |
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367 | DoAlert 0,"Unphysical fitting limits - re-enter better values" |
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368 | Abort |
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369 | endif |
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370 | |
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371 | SVAR aStr = root:myGlobals:gAngstStr |
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372 | |
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373 | ControlInfo/W=FitPanel xModel |
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374 | xstr = S_Value |
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375 | do |
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376 | // make the new yaxis wave |
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377 | Duplicate/o xw xAxisWave |
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378 | If (cmpstr("q",S_Value) == 0) |
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379 | SetScale d 0,0,aStr+"^-1",xAxisWave |
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380 | xAxisWave = xw |
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381 | xlabel = "q" |
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382 | xlow = low |
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383 | xhigh = high |
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384 | break |
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385 | endif |
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386 | If (cmpstr("q^2",S_Value) == 0) |
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387 | SetScale d 0,0,aStr+"^-2",xAxisWave |
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388 | xAxisWave = xw*xw |
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389 | xlabel = "q^2" |
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390 | xlow = low^2 |
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391 | xhigh = high^2 |
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392 | break |
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393 | endif |
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394 | If (cmpstr("log(q)",S_Value) == 0) |
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395 | SetScale d 0,0,"",xAxisWave |
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396 | xAxisWave = log(xw) |
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397 | xlabel = "log(q)" |
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398 | xlow = log(low) |
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399 | xhigh = log(high) |
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400 | break |
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401 | endif |
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402 | If (cmpstr("q^c",S_Value) == 0) |
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403 | SetScale d 0,0,"",xAxisWave |
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404 | xAxisWave = xw^pow_c |
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405 | xlabel = "q^"+num2str(pow_c) |
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406 | xlow = low^pow_c |
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407 | xhigh = high^pow_c |
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408 | break |
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409 | endif |
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410 | |
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411 | //more ifs for each case |
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412 | |
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413 | // if selection not found, abort |
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414 | DoAlert 0,"X-axis scaling incorrect. Aborting" |
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415 | Abort |
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416 | while(0) //end of "case" statement for x-axis scaling |
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417 | |
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418 | //plot the data |
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419 | |
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420 | String cleanLastFileName = "root:"+CleanupName(gLastFileName,0) |
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421 | If(WinType("FitWindow") == 0) |
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422 | Display /W=(5,42,480,400)/K=1 yAxisWave vs xAxisWave |
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423 | ModifyGraph mode=3,standoff=0,marker=8 |
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424 | ErrorBars yAxisWave Y,wave=(yErrWave,yErrWave) |
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425 | ModifyGraph opaque(yAxisWave)=1 |
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426 | DoWindow/C FitWindow |
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427 | else |
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428 | //window already exists, just bring to front for update |
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429 | DoWindow/F FitWindow |
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430 | // remove old text boxes |
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431 | TextBox/K/N=text_1 |
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432 | TextBox/K/N=text_2 |
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433 | TextBox/K/N=text_3 |
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434 | endif |
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435 | SetAxis/A |
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436 | ModifyGraph tickUnit=1 //suppress tick units in labels |
---|
437 | TextBox/C/N=textLabel/A=RB "File = "+cleanLastFileName |
---|
438 | //clear the old fit from the window, if it exists |
---|
439 | RemoveFromGraph/W=FitWindow/Z fit_yAxisWave |
---|
440 | |
---|
441 | // add the cursors if desired... |
---|
442 | //see if the user wants to use the data specified by the cursors - else use numerical values |
---|
443 | |
---|
444 | ControlInfo/W=FitPanel check0 //V_value = 1 if it is checked, meaning yes, use cursors |
---|
445 | yes_cursors = V_value |
---|
446 | |
---|
447 | DoWindow/F FitWindow |
---|
448 | ShowInfo |
---|
449 | if(yes_cursors) |
---|
450 | xlow = xAxisWave[xcsr(A)] |
---|
451 | xhigh = xAxisWave[xcsr(B)] |
---|
452 | if(xlow > xhigh) |
---|
453 | xhigh = xlow |
---|
454 | xlow = xAxisWave[xcsr(B)] |
---|
455 | endif |
---|
456 | // Print xlow,xhigh |
---|
457 | else |
---|
458 | FindLevel/P/Q xAxisWave, xlow |
---|
459 | if(V_flag == 1) //level NOT found |
---|
460 | DoAlert 0,"Lower q-limit not in experimental q-range. Re-enter a better value" |
---|
461 | //DoWindow/K FitWindow |
---|
462 | //Abort |
---|
463 | endif |
---|
464 | Cursor/P A, yAxisWave,trunc(V_LevelX)+1 |
---|
465 | ylow = V_LevelX |
---|
466 | FindLevel/P/Q xAxisWave, xhigh |
---|
467 | if(V_flag == 1) |
---|
468 | DoAlert 0,"Upper q-limit not in experimental q-range. Re-enter a better value" |
---|
469 | //DoWindow/K FitWindow |
---|
470 | //Abort |
---|
471 | endif |
---|
472 | Cursor/P B, yAxisWave,trunc(V_LevelX) |
---|
473 | yhigh = V_LevelX |
---|
474 | endif //if(V_value) |
---|
475 | //SetAxis bottom,xlow,xhigh |
---|
476 | //SetAxis left,ylow,yhigh |
---|
477 | Label left ylabel |
---|
478 | Label bottom xlabel //E denotes "scaling" - may want to use "units" instead |
---|
479 | |
---|
480 | End |
---|
481 | |
---|
482 | |
---|
483 | //button procedure that is activated to "DotheFit" |
---|
484 | //the panel is parsed for proper fitting limits |
---|
485 | // the appropriate linearization is formed (in the Rescale_Data() function) |
---|
486 | // and the fit is done, |
---|
487 | //and the results are plotted |
---|
488 | // function works in root level data folder (where the loaded 1-d data will be) |
---|
489 | Function DispatchModel(GoFit) : ButtonControl |
---|
490 | String GoFit |
---|
491 | |
---|
492 | //check for the FitWindow - to make sure that there is data to fit |
---|
493 | If(WinType("FitWindow") == 0) //if the window doesn't exist |
---|
494 | Abort "You must Load and Plot a File before fitting the data" |
---|
495 | endif |
---|
496 | // rescale the data, to make sure it's as selected on the panel |
---|
497 | Rescale_Data() |
---|
498 | |
---|
499 | // now go do the fit |
---|
500 | |
---|
501 | // get the current low and high q values for fitting |
---|
502 | Variable low,high |
---|
503 | |
---|
504 | ControlInfo/W=FitPanel lolim |
---|
505 | low = V_value |
---|
506 | ControlInfo/W=FitPanel uplim |
---|
507 | high = V_value |
---|
508 | if ((high<low) || (high==low)) |
---|
509 | DoAlert 0,"Unphysical fitting limits - re-enter better values" |
---|
510 | Abort |
---|
511 | endif |
---|
512 | |
---|
513 | //try including residuals on the graph /R=residWave, explicitly place on new axis |
---|
514 | //if only /R used, residuals are automatically placed on graph |
---|
515 | |
---|
516 | CurveFit line yAxisWave(xcsr(A),xcsr(B)) /X=xAxisWave /W=yWtWave /D |
---|
517 | //CurveFit line yAxisWave(xcsr(A),xcsr(B)) /X=xAxisWave /W=yWtWave /R /D |
---|
518 | ModifyGraph rgb(fit_yAxisWave)=(0,0,0) |
---|
519 | ModifyGraph lsize(fit_yAxisWave)=2 |
---|
520 | // annotate graph, filtering out special cases of Guinier fits |
---|
521 | // Text Boxes must be used, since ControlBars on graphs DON'T print out |
---|
522 | |
---|
523 | // need access to Global wave, result of fit |
---|
524 | //ystr and xstr are the axis strings - filter with a do-loop |
---|
525 | String ystr="",xstr="" |
---|
526 | SVAR gLastFileName = root:Packages:NIST:gLastFileName |
---|
527 | SVAR aStr = root:myGlobals:gAngstStr |
---|
528 | String tmpStr = CleanupName(gLastFileName,0) |
---|
529 | //ControlInfo/W=FitPanel ywave |
---|
530 | Wave xw = $("root:"+tmpStr+":"+tmpStr+"_q") |
---|
531 | ControlInfo/W=FitPanel yModel |
---|
532 | ystr = S_Value |
---|
533 | ControlInfo/W=FitPanel xModel |
---|
534 | xstr = S_Value |
---|
535 | |
---|
536 | WAVE W_coef=W_coef |
---|
537 | WAVE W_sigma=W_sigma |
---|
538 | String textstr_1,textstr_2,textstr_3 = "" |
---|
539 | Variable rg,rgerr,minfit,maxfit |
---|
540 | |
---|
541 | textstr_1 = "Slope = " + num2str(W_coef[1]) + " ± " + num2str(W_sigma[1]) |
---|
542 | textstr_1 += "\rIntercept = " + num2str(W_coef[0]) + " ± " + num2str(W_sigma[0]) |
---|
543 | textstr_1 += "\rChi-Squared = " + num2str(V_chisq/(V_npnts - 3)) |
---|
544 | |
---|
545 | minfit = xw[xcsr(A)] |
---|
546 | maxfit = xw[xcsr(B)] |
---|
547 | textstr_2 = "Qmin = " + num2str(minfit) |
---|
548 | textstr_2 += "\rQmax = " + num2str(maxfit) |
---|
549 | |
---|
550 | //model-specific calculations - I(0), Rg, etc. |
---|
551 | //put these in textstr_3, at bottom |
---|
552 | do |
---|
553 | If (cmpstr("I",ystr) == 0) |
---|
554 | textstr_3 = "I(q=0) = " + num2str(W_coef[0]) |
---|
555 | break |
---|
556 | endif |
---|
557 | If (cmpstr("ln(I)",ystr) == 0) |
---|
558 | textstr_3 = "I(q=0) = " + num2str(exp(W_coef[0])) |
---|
559 | if(cmpstr("q^2",xstr) == 0) //then a Guinier plot for a sphere (3-d) |
---|
560 | rg = sqrt(-3*W_coef[1]) |
---|
561 | rgerr = 3*W_sigma[1]/(2*rg) |
---|
562 | textstr_3 += "\rRg ("+aStr+") = " + num2str(rg) + " ± " + num2str(rgerr) |
---|
563 | textstr_3 += "\r" + num2str(rg*minfit) + " < Rg*q < " + num2str(rg*maxfit) |
---|
564 | break |
---|
565 | endif |
---|
566 | break |
---|
567 | endif |
---|
568 | If (cmpstr("log(I)",ystr) == 0) |
---|
569 | if(cmpstr("log(q)",xstr) !=0 ) //extrapolation is nonsense |
---|
570 | textstr_3 = "I(q=0) = " + num2str(10^(W_coef[0])) |
---|
571 | endif |
---|
572 | break |
---|
573 | endif |
---|
574 | If (cmpstr("1/I",ystr) == 0) |
---|
575 | textstr_3 = "I(q=0) = " + num2str(1/W_coef[0])+ " ± " + num2str(1/(W_coef[0] - W_sigma[0])-1/W_coef[0]) |
---|
576 | break |
---|
577 | endif |
---|
578 | If (cmpstr("I^a",ystr) == 0) |
---|
579 | //nothing |
---|
580 | break |
---|
581 | endif |
---|
582 | If (cmpstr("Iq^a",ystr) == 0) |
---|
583 | //nothing |
---|
584 | break |
---|
585 | endif |
---|
586 | If (cmpstr("I^a q^b",ystr) == 0) |
---|
587 | //nothing |
---|
588 | break |
---|
589 | endif |
---|
590 | If (cmpstr("1/sqrt(I)",ystr) == 0) |
---|
591 | textstr_3 = "I(q=0) = " + num2str((W_coef[0])^2) |
---|
592 | break |
---|
593 | endif |
---|
594 | If (cmpstr("ln(Iq)",ystr) == 0) |
---|
595 | //nothing |
---|
596 | if(cmpstr("q^2",xstr) == 0) //then a x-sect Guinier plot for a rod (2-d) |
---|
597 | // rg now is NOT the radius of gyration, but the x-sect DIAMETER |
---|
598 | rg = 4*sqrt(-W_coef[1]) |
---|
599 | rgerr = 8*W_sigma[1]/rg |
---|
600 | textstr_3 = "Rod diameter ("+aStr+") = " + num2str(rg) + " ± " + num2str(rgerr) |
---|
601 | textstr_3 += "\r" + num2str(rg*minfit) + " < Rg*q < " + num2str(rg*maxfit) |
---|
602 | break |
---|
603 | endif |
---|
604 | break |
---|
605 | endif |
---|
606 | If (cmpstr("ln(Iq^2)",ystr) == 0) |
---|
607 | //nothing |
---|
608 | if(cmpstr("q^2",xstr) == 0) //then a 1-d Guinier plot for a sheet |
---|
609 | // rg now is NOT the radius of gyration, but the thickness |
---|
610 | rg = sqrt(-12*W_coef[1]) |
---|
611 | rgerr = 6*W_sigma[1]/(2*rg) |
---|
612 | textstr_3 = "Platelet thickness ("+aStr+") = " + num2str(rg) + " ± " + num2str(rgerr) |
---|
613 | textstr_3 += "\r" + num2str(rg*minfit) + " < Rg*q < " + num2str(rg*maxfit) |
---|
614 | break |
---|
615 | endif |
---|
616 | break |
---|
617 | endif |
---|
618 | |
---|
619 | while(0) |
---|
620 | //kill the old textboxes, if they exist |
---|
621 | TextBox/W=FitWindow/K/N=text_1 |
---|
622 | TextBox/W=FitWindow/K/N=text_2 |
---|
623 | TextBox/W=FitWindow/K/N=text_3 |
---|
624 | // write the new text boxes |
---|
625 | TextBox/W=FitWindow/N=text_1/A=LT textstr_1 |
---|
626 | TextBox/W=FitWindow/N=text_2/A=LC textstr_2 |
---|
627 | If (cmpstr("",textstr_3) != 0) //only display textstr_3 if it isn't null |
---|
628 | TextBox/W=FitWindow/N=text_3/A=LB textstr_3 |
---|
629 | endif |
---|
630 | |
---|
631 | //adjust the plot range to reflect the actual fitted range |
---|
632 | //cursors are already on the graph, done by Rescale_Data() |
---|
633 | AdjustAxisToCursors() |
---|
634 | |
---|
635 | End |
---|
636 | |
---|
637 | // adjusts both the x-axis scaling and y-axis scaling to the cursor range |
---|
638 | // **cursors are already on the graph, done by Rescale_Data() |
---|
639 | // |
---|
640 | // will expand the scale to show an extra 5 points in each direction (if available) |
---|
641 | Function AdjustAxisToCursors() |
---|
642 | |
---|
643 | DoWindow/F FitWindow |
---|
644 | WAVE xAxisWave = root:xAxisWave |
---|
645 | WAVE yAxisWave = root:yAxisWave |
---|
646 | Variable xlow,xhigh,ylow,yhigh,yptlow,ypthigh |
---|
647 | Variable extraPts = 5, num=numpnts(xAxisWave) |
---|
648 | |
---|
649 | String csrA = CsrInfo(A ,"FitWindow") |
---|
650 | String csrB = CsrInfo(B ,"FitWindow") |
---|
651 | |
---|
652 | //x-levels, these are monotonic |
---|
653 | Variable ptLow,ptHigh,tmp |
---|
654 | ptLow = NumberByKey("POINT", csrA ,":" ,";") |
---|
655 | ptHigh = NumberByKey("POINT", csrB ,":" ,";") |
---|
656 | if(ptLow > ptHigh) |
---|
657 | tmp= ptLow |
---|
658 | ptLow=ptHigh |
---|
659 | ptHigh=tmp |
---|
660 | endif |
---|
661 | |
---|
662 | // keep extended point range in bounds |
---|
663 | ptLow = (ptLow-extraPts) >= 0 ? ptLow-extraPts : 0 |
---|
664 | ptHigh = (ptHigh+extraPts) <= (num-1) ? ptHigh + extraPts : num-1 |
---|
665 | |
---|
666 | xlow = xAxisWave[ptLow] |
---|
667 | xhigh = xAxisWave[ptHigh] |
---|
668 | //old way |
---|
669 | // xlow = xAxisWave[xcsr(A)] |
---|
670 | // xhigh = xAxisWave[xcsr(B)] |
---|
671 | // if(xlow > xhigh) |
---|
672 | // xhigh = xlow |
---|
673 | // xlow = xAxisWave[xcsr(B)] |
---|
674 | // endif |
---|
675 | |
---|
676 | //y-levels (old way) |
---|
677 | // FindLevel/P/Q xAxisWave, xlow |
---|
678 | // if(V_flag == 1) //level NOT found |
---|
679 | // DoAlert 0,"Lower q-limit not in experimental q-range. Re-enter a better value" |
---|
680 | // endif |
---|
681 | // yptlow = V_LevelX |
---|
682 | // FindLevel/P/Q xAxisWave, xhigh |
---|
683 | // if(V_flag == 1) |
---|
684 | // DoAlert 0,"Upper q-limit not in experimental q-range. Re-enter a better value" |
---|
685 | // endif |
---|
686 | // ypthigh = V_LevelX |
---|
687 | |
---|
688 | // Print xlow,xhigh,yptlow,ypthigh |
---|
689 | // Print yAxisWave[yptlow],yAxisWave[ypthigh] |
---|
690 | |
---|
691 | |
---|
692 | // make sure ylow/high are in the correct order, since the slope could be + or - |
---|
693 | yhigh = max(yAxisWave[ptlow],yAxisWave[pthigh]) |
---|
694 | ylow = min(yAxisWave[ptlow],yAxisWave[pthigh]) |
---|
695 | |
---|
696 | // Print ptLow,ptHigh |
---|
697 | // print xlow,xhigh |
---|
698 | // print ylow,yhigh |
---|
699 | |
---|
700 | SetAxis bottom,xlow,xhigh |
---|
701 | SetAxis left ylow,yhigh |
---|
702 | |
---|
703 | End |
---|
704 | |
---|
705 | |
---|
706 | //**************************************** |
---|
707 | //procedures for creating and initializing the FITRPA panel |
---|
708 | //global variables (numerical only) are kept in root:myGlobals:FITRPA folder, |
---|
709 | //created as needed |
---|
710 | // |
---|
711 | // very similar in function to the FIT panel |
---|
712 | // |
---|
713 | Proc OpenFitRPAPanel() |
---|
714 | If(WinType("FitRPAPanel") == 0) |
---|
715 | //create the necessary data folder |
---|
716 | NewDataFolder/O root:myGlobals:FITRPA |
---|
717 | //initialize the values |
---|
718 | Variable/G root:myGlobals:FITRPA:gLolim = 0.02 |
---|
719 | Variable/G root:myGlobals:FITRPA:gUplim = 0.04 |
---|
720 | Variable/G root:myGlobals:FITRPA:gBack = 0 |
---|
721 | Variable/G root:myGlobals:FITRPA:gLambda = 6.0 |
---|
722 | PathInfo/S catPathName |
---|
723 | String localpath = S_path |
---|
724 | if (V_flag == 0) |
---|
725 | //path does not exist - no folder selected |
---|
726 | String/G root:myGlobals:FITRPA:gPathStr = "no folder selected" |
---|
727 | else |
---|
728 | String/G root:myGlobals:FITRPA:gPathStr = localpath |
---|
729 | endif |
---|
730 | String/G root:myGlobals:FITRPA:gDataPopList = "none" |
---|
731 | FitRPAPanel() |
---|
732 | else |
---|
733 | //window already exists, just bring to front for update |
---|
734 | DoWindow/F FitRPAPanel |
---|
735 | endif |
---|
736 | //pop the menu |
---|
737 | FilePopMenuProc("",1,"") |
---|
738 | End |
---|
739 | |
---|
740 | //used on the fit/rpa panel to select the path for the data |
---|
741 | // - automatically pops the file list after the new path selection |
---|
742 | Function FITRPAPickPathButton(ctrlName) : ButtonControl |
---|
743 | String ctrlName |
---|
744 | |
---|
745 | Variable err = PickPath() //sets global path value |
---|
746 | SVAR pathStr = root:myGlobals:gCatPathStr |
---|
747 | |
---|
748 | //set the global string for NSORT to the selected pathname |
---|
749 | String/G root:myGlobals:FITRPA:gPathStr = pathStr |
---|
750 | |
---|
751 | //call the popup menu proc's to re-set the menu choices |
---|
752 | FilePopMenuProc("filePopup",1,"") |
---|
753 | |
---|
754 | End |
---|
755 | |
---|
756 | //gets a valid file list (simply not the files with ".SAn" in the name) |
---|
757 | // |
---|
758 | Function FilePopMenuProc(ctrlName,popNum,popStr) : PopupMenuControl |
---|
759 | String ctrlName |
---|
760 | Variable popNum |
---|
761 | String popStr |
---|
762 | |
---|
763 | String tempStr=ReducedDataFileList(ctrlName) |
---|
764 | if(strlen(tempStr)==0) |
---|
765 | tempStr = "Pick the data path" |
---|
766 | Endif |
---|
767 | String/G root:myGlobals:FITRPA:gDataPopList = tempStr //function is in NSORT.ipf |
---|
768 | ControlUpdate filePopup |
---|
769 | |
---|
770 | End |
---|
771 | |
---|
772 | |
---|
773 | |
---|
774 | // window recreation macro to draw the fit/rpa panel |
---|
775 | //globals and data folders must be present before drawing panel |
---|
776 | // |
---|
777 | Window FitRPAPanel() |
---|
778 | |
---|
779 | String angst = root:myGlobals:gAngstStr |
---|
780 | PauseUpdate; Silent 1 // building window... |
---|
781 | NewPanel /W=(250,266,591,579)/K=1 |
---|
782 | ModifyPanel cbRGB=(32768,54528,65280) |
---|
783 | ModifyPanel fixedSize=1 |
---|
784 | SetDrawLayer UserBack |
---|
785 | SetDrawEnv fstyle= 1 |
---|
786 | DrawText 81,19,"Select Experimental Data" |
---|
787 | SetDrawEnv fstyle= 1 |
---|
788 | DrawText 97,102,"q-range to fit ("+angst+"^-1)" |
---|
789 | SetDrawEnv fstyle= 1 |
---|
790 | DrawText 87,239,"Select the fit parameters" |
---|
791 | SetDrawEnv fillpat= 0 |
---|
792 | DrawRect 1,103,338,224 |
---|
793 | SetDrawEnv fillpat= 0 |
---|
794 | DrawRect 1,20,337,83 |
---|
795 | SetDrawEnv fillpat= 0 |
---|
796 | DrawRect 2,241,337,275 |
---|
797 | // Button PathButton,pos={6,26},size={80,20},proc=FitRPAPickPathButton,title="Pick Path" |
---|
798 | // Button PathButton,help={"Select the local path to the folder containing your SANS data"} |
---|
799 | // SetVariable setPath,pos={95,29},size={240,17},title="Path:" |
---|
800 | // SetVariable setPath,help={"The current path to the local folder with SANS data"} |
---|
801 | // SetVariable setPath,fSize=10 |
---|
802 | // SetVariable setPath,limits={0,0,0},value= root:myGlobals:FITRPA:gPathStr |
---|
803 | PopupMenu filePopup,pos={8,30},size={96,21},proc=FilePopMenuProc,title="Files" |
---|
804 | PopupMenu filePopup,help={"Select the data file to load."} |
---|
805 | PopupMenu filePopup,mode=5,popvalue="none",value= #"root:myGlobals:FITRPA:gDataPopList" |
---|
806 | SetVariable lambda,pos={111,250},size={120,18},title="Lambda ("+angst+")" |
---|
807 | SetVariable lambda,help={"This sets the wavelength for the multiple scattering corrections."} |
---|
808 | SetVariable lambda,limits={0,10,0},value= root:myGlobals:FITRPA:gLambda |
---|
809 | Button GoFit,pos={60,286},size={80,20},proc=DoFITRPA,title="Do the Fit" |
---|
810 | Button GoFit,help={"This button will do the specified fit using the selections in this panel"} |
---|
811 | SetVariable lolim,pos={82,113},size={134,28},title="Lower Limit" |
---|
812 | SetVariable lolim,help={"Enter the lower q-limit to perform the fit ("+angst+"^-1)"} |
---|
813 | SetVariable lolim,limits={0,5,0},value= root:myGlobals:FITRPA:gLolim |
---|
814 | SetVariable uplim,pos={80,140},size={134,28},title="Upper Limit" |
---|
815 | SetVariable uplim,help={"Enter the upper q-limit to perform the fit ("+angst+"^-1)"} |
---|
816 | SetVariable uplim,limits={0,5,0},value= root:myGlobals:FITRPA:gUplim |
---|
817 | CheckBox RPA_check0,pos={64,198},size={190,20},title="Use cursor range from FitWindow" |
---|
818 | CheckBox RPA_check0,help={"Checking this will perform a fit between the cursors on the graph in FitWindow and ignore the numerical limits typed above"},value=0 |
---|
819 | PopupMenu model,pos={3,249},size={101,21},title="Standard" |
---|
820 | PopupMenu model,help={"This popup selects which standard should be used to fit this data"} |
---|
821 | PopupMenu model,mode=1,popvalue="B",value= #"\"B;C;AS\"" |
---|
822 | Button sh_all,pos={82,168},size={130,20},proc=ShowAllButtonProc,title="Show Full q-range" |
---|
823 | Button sh_all,help={"Use this to show the entire q-range of the data rather than just the fitted range."} |
---|
824 | Button loadButton,pos={20,55},size={70,20},proc=FITRPA_Load_Proc,title="Load File" |
---|
825 | Button loadButton,help={"After choosing a file, load it into memory and plot it with this button."} |
---|
826 | Button helpButton,pos={270,55},size={25,20},proc=showFITHelp,title="?" |
---|
827 | Button helpButton,help={"Show help file for RPA fitting"} |
---|
828 | Button DoneButton,pos={200,286},size={50,20},proc=FITRPADoneButton,title="Done" |
---|
829 | Button DoneButton,help={"This button will close the panel and the associated graph"} |
---|
830 | EndMacro |
---|
831 | |
---|
832 | |
---|
833 | Proc FITRPADoneButton(ctrlName) : ButtonControl |
---|
834 | String ctrlName |
---|
835 | DoWindow/K FitWindow |
---|
836 | DoWindow/K FitRPAPanel |
---|
837 | end |
---|
838 | |
---|
839 | //dispatches the fit to the appropriate model |
---|
840 | //and the appropriate range, based on selections in the panel |
---|
841 | // |
---|
842 | Proc DoFITRPA(ctrlName) : ButtonControl |
---|
843 | String ctrlName |
---|
844 | // |
---|
845 | String cleanLastFileName = CleanupName(root:Packages:NIST:gLastFileName,0) |
---|
846 | String tmpStr = "root:"+cleanLastFileName+":"+cleanLastFileName |
---|
847 | |
---|
848 | Duplicate/O $(tmpStr+"_q") xAxisWave |
---|
849 | Duplicate/O $(tmpStr+"_i") yAxisWave |
---|
850 | Duplicate/O $(tmpStr+"_s") yErrWave,yWtWave,residWave |
---|
851 | |
---|
852 | yWtWave = 1/yErrWave |
---|
853 | |
---|
854 | String xlabel = "q (A^-1)" |
---|
855 | String ylabel = "Intensity" |
---|
856 | //Check to see if the FitWindow exists |
---|
857 | //Plot the data in a FitWindow |
---|
858 | If(WinType("FitWindow") == 0) |
---|
859 | Display /W=(5,42,480,400)/K=1 yAxisWave vs xAxisWave |
---|
860 | ModifyGraph mode=3,standoff=0,marker=8 |
---|
861 | ErrorBars yAxisWave Y,wave=(yErrWave,yErrWave) |
---|
862 | DoWindow/C FitWindow |
---|
863 | ShowInfo |
---|
864 | else |
---|
865 | //window already exists, just bring to front for update |
---|
866 | DoWindow/F FitWindow |
---|
867 | // remove old text boxes |
---|
868 | TextBox/K/N=text_1 |
---|
869 | TextBox/K/N=text_2 |
---|
870 | TextBox/K/N=text_3 |
---|
871 | endif |
---|
872 | |
---|
873 | //see if the user wants to use the data specified by the cursors - else use numerical values |
---|
874 | Variable xlow,xhigh,ylow,yhigh,yes_cursors |
---|
875 | ControlInfo/W=FitRPAPanel RPA_check0 //V_value = 1 if it is checked, meaning yes, use cursors |
---|
876 | yes_cursors = V_value |
---|
877 | |
---|
878 | ControlInfo/W=FitRPAPanel lolim |
---|
879 | xlow = V_value |
---|
880 | ControlInfo/W=FitRPAPanel uplim |
---|
881 | xhigh = V_value |
---|
882 | if(yes_cursors) |
---|
883 | xlow = xAxisWave[xcsr(A)] |
---|
884 | xhigh = xAxisWave[xcsr(B)] |
---|
885 | if(xlow > xhigh) |
---|
886 | xhigh = xlow |
---|
887 | xlow = xAxisWave[xcsr(B)] |
---|
888 | endif |
---|
889 | // Print "xlow,xhigh = ",xlow,xhigh |
---|
890 | ylow = yAxisWave[xcsr(A)] |
---|
891 | yhigh = yAxisWave[xcsr(B)] |
---|
892 | if(ylow > yhigh) |
---|
893 | ylow=yhigh |
---|
894 | yhigh = yAxisWave[xcsr(A)] |
---|
895 | endif |
---|
896 | else |
---|
897 | FindLevel/P/Q xAxisWave, xlow |
---|
898 | if(V_flag == 1) //level NOT found |
---|
899 | DoAlert 0,"Lower q-limit not in experimental q-range. Re-enter a better value" |
---|
900 | DoWindow/K FitWindow |
---|
901 | Abort |
---|
902 | endif |
---|
903 | Cursor/P A, yAxisWave,trunc(V_LevelX)+1 |
---|
904 | ylow = yAxisWave[V_LevelX] |
---|
905 | FindLevel/P/Q xAxisWave, xhigh |
---|
906 | if(V_flag == 1) |
---|
907 | DoAlert 0,"Upper q-limit not in experimental q-range. Re-enter a better value" |
---|
908 | DoWindow/K FitWindow |
---|
909 | Abort |
---|
910 | endif |
---|
911 | Cursor/P B, yAxisWave,trunc(V_LevelX) |
---|
912 | yhigh = yAxisWave[V_LevelX] |
---|
913 | if(ylow > yhigh) |
---|
914 | yhigh=ylow |
---|
915 | ylow = yAxisWave[V_levelX] |
---|
916 | endif |
---|
917 | endif //if(V_value) |
---|
918 | SetAxis bottom,xlow,xhigh |
---|
919 | |
---|
920 | // print "ylow,yhigh",ylow,yhigh |
---|
921 | |
---|
922 | //Get the rest of the data from the panel |
---|
923 | //such as which standard, the wavelength |
---|
924 | ControlInfo/W=FitRPAPanel model |
---|
925 | |
---|
926 | //find the model name |
---|
927 | String modelName = S_value |
---|
928 | |
---|
929 | Variable first_guess, seglength,iabs,iarb,thick |
---|
930 | Make/D/O/N=2 fitParams |
---|
931 | |
---|
932 | seglength = 6.8 |
---|
933 | |
---|
934 | first_guess = 1.0 |
---|
935 | fitParams[0] = first_guess |
---|
936 | fitParams[1] = seglength |
---|
937 | |
---|
938 | If (cmpstr(modelName,"B")==0) |
---|
939 | iabs = BStandardFunction(fitParams,xlow) |
---|
940 | fitParams[0] = yhigh/iabs |
---|
941 | // Print fitParams[0],fitParams[1] |
---|
942 | FuncFit BStandardFunction fitParams yAxisWave(xcsr(A),xcsr(B)) /X=xAxisWave /W=yWtWave /D |
---|
943 | iarb = BStandardFunction(fitParams, 0.0) |
---|
944 | iabs = iarb/fitParams[0] |
---|
945 | thick = 0.153 |
---|
946 | endif |
---|
947 | If (cmpstr(modelName,"C")==0) |
---|
948 | iabs = CStandardFunction(fitParams,xlow) |
---|
949 | fitParams[0] = yhigh/iabs |
---|
950 | FuncFit CStandardFunction fitParams yAxisWave(xcsr(A),xcsr(B)) /X=xAxisWave /W=yWtWave /D |
---|
951 | iarb = CStandardFunction(fitParams, 0.0) |
---|
952 | iabs = iarb/fitParams[0] |
---|
953 | thick= 0.153 |
---|
954 | endif |
---|
955 | If (cmpstr(modelName,"AS")==0) |
---|
956 | iabs = ASStandardFunction(fitParams,xlow) |
---|
957 | fitParams[0] = yhigh/iabs |
---|
958 | FuncFit ASStandardFunction fitParams yAxisWave(xcsr(A),xcsr(B)) /X=xAxisWave /W=yWtWave /D |
---|
959 | iarb = ASStandardFunction(fitParams, 0.0) |
---|
960 | iabs = iarb/fitParams[0] |
---|
961 | thick = 0.1 |
---|
962 | endif |
---|
963 | ModifyGraph rgb(fit_yAxisWave)=(0,0,0) |
---|
964 | Label left ylabel |
---|
965 | Label bottom xlabel //E denotes "scaling" - may want to use "units" instead |
---|
966 | |
---|
967 | ControlInfo/W=FitRPAPanel lambda |
---|
968 | |
---|
969 | Variable cor_mult = 1.0 + 2.2e-4*V_Value^2 |
---|
970 | |
---|
971 | //WAVE W_coef=W_coef |
---|
972 | //WAVE W_sigma=W_sigma |
---|
973 | String textstr_1,textstr_2,textstr_3 = "" |
---|
974 | textstr_1 = "Scaling Parameter: "+num2str(fitParams[0])+" ± "+num2str(W_sigma[0]) |
---|
975 | textstr_1 += "\rSegment Length: "+num2str(fitParams[1])+" ± "+num2str(W_sigma[1]) |
---|
976 | textstr_1 += "\rChi-Squared = " + num2str(V_chisq/(V_npnts - 3)) |
---|
977 | |
---|
978 | textstr_2 = "Cross section at q=0: Iabs(0) = "+num2str(iabs)+"cm\S-1\M" |
---|
979 | textstr_2 += "\rData extrapolated to q=0: Im(0) = "+num2str(iarb)+" Counts/(10\S8\M Mon cts)" |
---|
980 | textstr_2 += "\rData corrected for multiple scattering: I(0) = "+num2str(iarb/cor_mult)+" Counts/(10\S8\M Mon cnts)" |
---|
981 | |
---|
982 | textstr_3 = "In the ABS protocol, " |
---|
983 | textstr_3 += "\rStandard Thickness, d = "+num2str(thick)+"cm" |
---|
984 | textstr_3 += "\rI(0), Iarb(0) = "+num2str(iarb/cor_mult)+"Counts/(10\S8\M Mon cts)" |
---|
985 | textstr_3 += "\rStandard Cross Section, Iabs(0) = "+num2str(iabs)+"cm\S-1\M" |
---|
986 | TextBox/K/N=text_1 |
---|
987 | TextBox/K/N=text_2 |
---|
988 | TextBox/K/N=text_3 |
---|
989 | TextBox/N=text_2/A=RT textstr_2 |
---|
990 | TextBox/N=text_3/A=RC textstr_3 |
---|
991 | TextBox/N=text_1/A=RB textstr_1 |
---|
992 | |
---|
993 | End |
---|
994 | |
---|
995 | //loads the file selected in the popup for fitting with POL |
---|
996 | //standard functions. Reads the wavelength from the header, using |
---|
997 | //6 A as the default |
---|
998 | //plots the data in FitWindow after reading the file |
---|
999 | //updates lambda and full q-range on the Panel |
---|
1000 | // |
---|
1001 | Proc FITRPA_Load_Proc(ctrlName): ButtonControl |
---|
1002 | String ctrlName |
---|
1003 | //Load the data |
---|
1004 | String tempName="",partialName="" |
---|
1005 | Variable err |
---|
1006 | ControlInfo $"filePopup" |
---|
1007 | //find the file from the partial filename |
---|
1008 | If( (cmpstr(S_value,"")==0) || (cmpstr(S_value,"none")==0) ) |
---|
1009 | //null selection, or "none" from any popup |
---|
1010 | Abort "no file selected in popup menu" |
---|
1011 | else |
---|
1012 | //selection not null |
---|
1013 | partialName = S_value |
---|
1014 | //Print partialName |
---|
1015 | Endif |
---|
1016 | //get a valid file based on this partialName and catPathName |
---|
1017 | tempName = FindValidFilename(partialName) |
---|
1018 | |
---|
1019 | Variable lambdaFromFile=GetLambdaFromReducedData(tempName) |
---|
1020 | Variable/G root:myGlobals:FITRPA:gLambda = lambdaFromFile |
---|
1021 | Print "Lambda in file read as:", lambdaFromFile |
---|
1022 | |
---|
1023 | //prepend path to tempName for read routine |
---|
1024 | PathInfo catPathName |
---|
1025 | tempName = S_path + tempName |
---|
1026 | |
---|
1027 | //load in the data (into the root directory) |
---|
1028 | A_LoadOneDDataWithName(tempName,0) |
---|
1029 | //Print S_fileName |
---|
1030 | //Print tempName |
---|
1031 | |
---|
1032 | String cleanLastFileName = CleanupName(root:Packages:NIST:gLastFileName,0) |
---|
1033 | String tmpStr = "root:"+cleanLastFileName+":"+cleanLastFileName |
---|
1034 | |
---|
1035 | Duplicate/o $(tmpStr+"_q") xAxisWave |
---|
1036 | Duplicate/o $(tmpStr+"_i") yAxisWave |
---|
1037 | Duplicate/o $(tmpStr+"_s") yErrWave |
---|
1038 | |
---|
1039 | Variable xmin, xmax |
---|
1040 | WaveStats/Q xAxisWave |
---|
1041 | root:myGlobals:FITRPA:gLolim=V_min |
---|
1042 | root:myGlobals:FITRPA:gUplim=V_max |
---|
1043 | ControlUpdate/W=FITRPAPanel/A |
---|
1044 | |
---|
1045 | //Check to see if the FitWindow exists |
---|
1046 | //Plot the data in a FitWindow |
---|
1047 | If(WinType("FitWindow") == 0) |
---|
1048 | Display /W=(5,42,480,400)/K=1 yAxisWave vs xAxisWave |
---|
1049 | ModifyGraph mode=3,standoff=0,marker=8 |
---|
1050 | ErrorBars yAxisWave Y,wave=(yErrWave,yErrWave) |
---|
1051 | TextBox/C/N=textLabel/A=RB "File = "+cleanLastFileName |
---|
1052 | DoWindow/C FitWindow |
---|
1053 | ShowInfo |
---|
1054 | else |
---|
1055 | //window already exists, just bring to front for update |
---|
1056 | DoWindow/F FitWindow |
---|
1057 | TextBox/C/N=textLabel/A=RB "File = "+cleanLastFileName |
---|
1058 | endif |
---|
1059 | // remove old text boxes |
---|
1060 | TextBox/K/N=text_1 |
---|
1061 | TextBox/K/N=text_2 |
---|
1062 | TextBox/K/N=text_3 |
---|
1063 | RemoveFromGraph/W=fitWindow /Z fit_yAxisWave |
---|
1064 | SetAxis/A |
---|
1065 | |
---|
1066 | //put cursors on the graph at first and last points |
---|
1067 | Cursor/P A yAxisWave 0 |
---|
1068 | Cursor/P B yAxisWave (numpnts(yAxisWave) - 1) |
---|
1069 | End |
---|
1070 | |
---|
1071 | //Fitting function for the POL-B standards |
---|
1072 | // |
---|
1073 | Function BStandardFunction(parameterWave, x) |
---|
1074 | Wave parameterWave; Variable x |
---|
1075 | |
---|
1076 | //Model parameters |
---|
1077 | Variable KN=4.114E-3,CH=9.613E4, CD=7.558E4, NH=1872, ND=1556 |
---|
1078 | Variable INC=0.32, CHIV=2.2E-6 |
---|
1079 | //Correction based on absolute flux measured 5/93 |
---|
1080 | Variable CORR = 1.1445 |
---|
1081 | |
---|
1082 | //Local variables |
---|
1083 | Variable AP2,QRGH,QRGD,IABS_RPA,IABS |
---|
1084 | |
---|
1085 | //Calculate the function here |
---|
1086 | ap2=parameterWave[1]^2 |
---|
1087 | qrgh = x*sqrt(nh*ap2/6) |
---|
1088 | qrgd = x*sqrt(nd*ap2/6) |
---|
1089 | iabs_rpa = kn/(1/(ch*FIT_dbf(qrgh)) + 1/(cd*FIT_dbf(qrgd)) - chiv) |
---|
1090 | iabs = corr*iabs_rpa + inc |
---|
1091 | |
---|
1092 | //return the result |
---|
1093 | return parameterWave[0]*iabs |
---|
1094 | |
---|
1095 | End |
---|
1096 | |
---|
1097 | //Fitting function for the POL-C standards |
---|
1098 | // |
---|
1099 | Function CStandardFunction(parameterWave, x) |
---|
1100 | Wave parameterWave; Variable x |
---|
1101 | |
---|
1102 | //Model parameters |
---|
1103 | Variable KN=4.114E-3,CH=2.564E5, CD=1.912E5, NH=4993, ND=3937 |
---|
1104 | Variable INC=0.32, CHIV=2.2E-6 |
---|
1105 | //Correction based on absolute flux measured 5/93 |
---|
1106 | Variable CORR = 1.0944 |
---|
1107 | |
---|
1108 | //Local variables |
---|
1109 | Variable AP2,QRGH,QRGD,IABS_RPA,IABS |
---|
1110 | |
---|
1111 | //Calculate the function here |
---|
1112 | ap2=parameterWave[1]^2 |
---|
1113 | qrgh = x*sqrt(nh*ap2/6) |
---|
1114 | qrgd = x*sqrt(nd*ap2/6) |
---|
1115 | iabs_rpa = kn/(1/(ch*FIT_dbf(qrgh)) + 1/(cd*FIT_dbf(qrgd)) - chiv) |
---|
1116 | iabs = corr*iabs_rpa + inc |
---|
1117 | |
---|
1118 | //return the result |
---|
1119 | return parameterWave[0]*iabs |
---|
1120 | |
---|
1121 | End |
---|
1122 | |
---|
1123 | //fitting function for the POL-AS standards |
---|
1124 | // |
---|
1125 | Function ASStandardFunction(parameterWave, x) |
---|
1126 | Wave parameterWave; Variable x |
---|
1127 | |
---|
1128 | //Model parameters |
---|
1129 | Variable KN=64.5,CH=1.0, CD=1.0, NH=766, ND=766 |
---|
1130 | Variable INC=0.32, CHIV=0.0 |
---|
1131 | |
---|
1132 | //Local variables |
---|
1133 | Variable AP2,QRGH,QRGD,IABS_RPA,IABS |
---|
1134 | |
---|
1135 | //Calculate the function here |
---|
1136 | ap2=parameterWave[1]^2 |
---|
1137 | qrgh = x*sqrt(nh*ap2/6) |
---|
1138 | |
---|
1139 | //The following lines were commented out in the fortran function |
---|
1140 | //qrgd = x*sqrt(nd*ap2/6) |
---|
1141 | //iabs_rpa = kn/(1/(ch*FIT_dbf(qrgh)) + 1/(cd*FIT_dbf(qrgd)) - chiv) |
---|
1142 | |
---|
1143 | iabs_rpa = kn*FIT_dbf(qrgh) |
---|
1144 | iabs = iabs_rpa + inc |
---|
1145 | |
---|
1146 | //return the result |
---|
1147 | return parameterWave[0]*iabs |
---|
1148 | |
---|
1149 | End |
---|
1150 | |
---|
1151 | //Debye Function used for polymer standards |
---|
1152 | Function FIT_dbf(rgq) |
---|
1153 | Variable rgq |
---|
1154 | Variable x |
---|
1155 | |
---|
1156 | x=rgq*rgq |
---|
1157 | if (x < 5.0E-3) |
---|
1158 | return 1.0 - x/3 + x^2/12 |
---|
1159 | else |
---|
1160 | return 2*(exp(-x) + x - 1)/x^2 |
---|
1161 | endif |
---|
1162 | End |
---|
1163 | |
---|