| 1 | #pragma rtGlobals=1 // Use modern global access method. |
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| 2 | #pragma version=3.00 |
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| 3 | #pragma IgorVersion=6.0 |
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| 4 | |
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| 5 | //Functions for doing USANS Slit smearing by method of weight matrix |
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| 6 | //Routines originally from J Barker fortran code |
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| 7 | //Translated to IGOR by M-H Kim |
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| 8 | //Updated to use IGOR features and integrated into SANS Macros by A J Jackson |
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| 9 | // |
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| 10 | // AJJ |
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| 11 | // July 26 2007 - Modified functions to work with new SANS Analysis Macros |
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| 12 | // - pass basestr to functions to determine wave names and avoid globals |
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| 13 | // - pass dQv to functions to avoid globals |
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| 14 | // - pass N to CalcR to avoid globals |
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| 15 | |
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| 16 | // |
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| 17 | |
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| 18 | Function USANS_CalcWeights(basestr, dQv) |
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| 19 | String basestr |
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| 20 | Variable dQv |
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| 21 | |
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| 22 | Variable/G USANS_N=numpnts($(basestr+"_q")) |
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| 23 | Variable/G USANS_dQv = dQv |
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| 24 | String/G root:Packages:NIST:USANS_basestr = basestr |
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| 25 | |
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| 26 | Make/D/O/N=(USANS_N,USANS_N) $(basestr+"_res") |
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| 27 | Make/D/O/N=(USANS_N,USANS_N) W1mat |
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| 28 | Make/D/O/N=(USANS_N,USANS_N) W2mat |
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| 29 | Make/D/O/N=(USANS_N,USANS_N) Rmat |
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| 30 | Wave weights = $(basestr+"_res") |
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| 31 | |
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| 32 | //Variable/G USANS_m = EnterSlope(baseStr) |
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| 33 | Variable/G USANS_m = -4 |
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| 34 | Variable/G USANS_slope_numpnts = 15 |
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| 35 | String/G trimStr="" //null string if NOT using cursors, "t" if yes (and re-calculating) |
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| 36 | |
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| 37 | Print "---- Calculating Weighting Matrix for USANS Data ----" |
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| 38 | |
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| 39 | EnterSlope(basestr) |
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| 40 | |
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| 41 | //Deal with broken Pauseforuser |
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| 42 | SetDataFolder $("root:"+basestr) |
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| 43 | |
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| 44 | print USANS_m |
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| 45 | |
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| 46 | if (USANS_m == 999) |
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| 47 | KillWaves/Z $(basestr+"_res"),W1Mat,W2mat,Rmat |
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| 48 | return(1) |
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| 49 | endif |
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| 50 | |
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| 51 | Variable tref = startMSTimer |
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| 52 | print "Calculating W1..." |
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| 53 | W1mat = (p <= q ) && (q <= USANS_N-2) ? CalcW1(p,q) : 0 |
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| 54 | print "Calculating W2..." |
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| 55 | W2mat = (p+1 <= q ) && (q <= USANS_N-1) ? CalcW2(p,q) : 0 |
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| 56 | print "Calculating Remainders..." |
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| 57 | Rmat = (q == USANS_N-1) ? CalcR(p) : 0 |
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| 58 | // print "Summing weights..." |
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| 59 | weights = W1mat + W2mat + Rmat |
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| 60 | print "Done" |
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| 61 | Variable ms = stopMSTimer(tref) |
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| 62 | print "Time elapsed = ", ms/1e6, "s" |
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| 63 | |
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| 64 | // put the point range of the matrix in a wave note (this is the full range) |
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| 65 | String nStr="" |
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| 66 | sprintf nStr,"P1=%d;P2=%d;",0,USANS_N-1 |
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| 67 | Note weights ,nStr |
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| 68 | |
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| 69 | // save a copy of the untainted matrix to return to... |
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| 70 | Duplicate/O weights, weights_save |
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| 71 | |
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| 72 | return(0) |
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| 73 | End |
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| 74 | |
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| 75 | // re-calculate the weighting matrix, maybe easier to do in a separate function |
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| 76 | // |
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| 77 | // supposedly I'm in the data folder, not root:, double check to make sure |
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| 78 | // |
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| 79 | Function USANS_RE_CalcWeights(baseStr,pt1,pt2) |
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| 80 | String baseStr |
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| 81 | Variable pt1,pt2 |
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| 82 | |
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| 83 | SetDataFolder $("root:"+baseStr) |
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| 84 | NVAR USANS_dQv = USANS_dQv |
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| 85 | SVAR trimStr = trimStr |
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| 86 | trimStr="t" //yes, we're re-calculating, using trimmed data sets |
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| 87 | |
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| 88 | Variable matN |
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| 89 | matN=pt2-pt1+1 //new size of matrix |
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| 90 | |
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| 91 | Make/D/O/N=(matN,matN) $(basestr+"_res"+trimStr) //this is a temporary matrix |
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| 92 | Make/D/O/N=(matN,matN) W1mat |
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| 93 | Make/D/O/N=(matN,matN) W2mat |
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| 94 | Make/D/O/N=(matN,matN) Rmat |
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| 95 | Wave tmpWeights = $(basestr+"_res"+trimStr) |
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| 96 | Wave fullWeights = $(basestr+"_res") |
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| 97 | |
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| 98 | // make a trimmed set of QIS waves to match the size selected by the cursors |
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| 99 | // == "t" added to the suffix |
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| 100 | WAVE qval = $(baseStr+"_q") |
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| 101 | WAVE ival = $(baseStr+"_i") |
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| 102 | WAVE sval = $(baseStr+"_s") |
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| 103 | Duplicate/O/R=[pt1,pt2] qval $(baseStr+"_qt") |
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| 104 | Duplicate/O/R=[pt1,pt2] ival $(baseStr+"_it") |
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| 105 | Duplicate/O/R=[pt1,pt2] sval $(baseStr+"_st") |
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| 106 | WAVE qt = $(baseStr+"_qt") //these are trimmed based on the cursor points |
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| 107 | WAVE it = $(baseStr+"_it") |
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| 108 | WAVE st = $(baseStr+"_st") |
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| 109 | |
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| 110 | //Variable/G USANS_m = EnterSlope(baseStr) |
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| 111 | Variable/G USANS_m = -4 |
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| 112 | Variable/G USANS_slope_numpnts = 15 |
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| 113 | |
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| 114 | Print "---- Calculating Weighting Matrix for USANS Data ----" |
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| 115 | |
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| 116 | EnterSlope(basestr) |
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| 117 | |
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| 118 | //Deal with broken Pauseforuser |
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| 119 | SetDataFolder $("root:"+basestr) |
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| 120 | |
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| 121 | print USANS_m |
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| 122 | |
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| 123 | if (USANS_m == 999) |
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| 124 | KillWaves/Z $(basestr+"_res"),W1Mat,W2mat,Rmat |
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| 125 | return(1) |
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| 126 | endif |
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| 127 | |
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| 128 | Variable tref = startMSTimer |
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| 129 | print "Calculating W1..." |
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| 130 | W1mat = (p <= q ) && (q <= matN-2) ? CalcW1(p,q) : 0 |
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| 131 | print "Calculating W2..." |
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| 132 | W2mat = (p+1 <= q ) && (q <= matN-1) ? CalcW2(p,q) : 0 |
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| 133 | print "Calculating Remainders..." |
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| 134 | Rmat = (q == matN-1) ? CalcR(p) : 0 |
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| 135 | // print "Summing weights..." |
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| 136 | tmpWeights = W1mat + W2mat + Rmat |
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| 137 | print "Done" |
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| 138 | Variable ms = stopMSTimer(tref) |
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| 139 | print "Time elapsed = ", ms/1e6, "s" |
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| 140 | |
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| 141 | // - put the smaller matrix into the larger one (padded w/zero) |
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| 142 | // get the smaller triangular weights into the proper place in the full matrix |
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| 143 | // |
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| 144 | // this is necessary since the original dependency (as plotted) was set up using the |
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| 145 | // full data set in the STRUCT |
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| 146 | fullWeights = 0 |
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| 147 | fullWeights[pt1,pt2][pt1,pt2] = tmpWeights[p-pt1][q-pt1] |
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| 148 | |
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| 149 | |
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| 150 | // put the point range of the matrix in a wave note |
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| 151 | String nStr="" |
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| 152 | sprintf nStr,"P1=%d;P2=%d;",pt1,pt2 |
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| 153 | Note/K fullWeights ,nStr |
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| 154 | |
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| 155 | return(0) |
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| 156 | End |
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| 157 | |
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| 158 | // trimStr = "" if the full (original) data set is to be used, == "t" if the set is trimmed to cursors |
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| 159 | Function EnterSlope(baseStr) |
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| 160 | String baseStr |
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| 161 | |
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| 162 | // NVAR USANS_m,USANS_slope_numpnts |
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| 163 | NVAR USANS_m = $("root:"+baseStr+":USANS_m") |
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| 164 | NVAR USANS_slope_numpnts = $("root:"+baseStr+":USANS_slope_numpnts") |
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| 165 | SVAR trimStr = $("root:"+baseStr+":trimStr") |
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| 166 | |
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| 167 | // Variable slope=-4 |
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| 168 | |
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| 169 | // Prompt slope "Enter a slope for the file \""+ baseStr + "\"" |
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| 170 | // DoPrompt "Enter Slope", slope |
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| 171 | // If (V_Flag) |
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| 172 | // return (999) //return a bogus slope if the user canceled |
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| 173 | // Endif |
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| 174 | // print "slope=", slope |
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| 175 | // return slope |
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| 176 | |
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| 177 | NewPanel /W=(600,300,1000,700)/N=USANS_Slope as "USANS Slope Extrapolation" |
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| 178 | SetDrawLayer UserBack |
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| 179 | Button button_OK,pos={270,360},size={100,20},title="Accept Slope",font="Geneva" |
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| 180 | Button button_OK,proc=USANS_Slope_ButtonProc |
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| 181 | Button button_SlopeCalc,pos={270,310},size={100,20},title="Calculate",font="Geneva" |
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| 182 | Button button_SlopeCalc,proc=USANS_Slope_ButtonProc |
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| 183 | SetVariable setvar_numpnts, pos={20,310}, size={130,19}, title="# Points",fSize=13 |
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| 184 | SetVariable setvar_numpnts, value= USANS_slope_numpnts |
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| 185 | SetVariable setvar_Slope,pos={160,310},size={90,19},title="Slope",fSize=13 |
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| 186 | SetVariable setvar_Slope,limits={-inf,inf,0},value= USANS_m |
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| 187 | SetVariable setvar_slope, proc=USANS_ManualSlope |
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| 188 | |
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| 189 | Display/W=(9,6,402,305)/HOST=USANS_Slope $(basestr+"_i"+trimStr) vs $(basestr+"_q"+trimStr) |
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| 190 | RenameWindow #,SlopePlot |
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| 191 | ErrorBars/W=USANS_Slope#SlopePlot $(basestr+"_i"+trimStr), Y wave=($(basestr+"_s"+trimStr),$(basestr+"_s"+trimStr)) |
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| 192 | ModifyGraph log=1 |
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| 193 | ModifyGraph mode=3,msize=3,marker=1,rgb=(0,0,0) |
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| 194 | // legend |
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| 195 | SetActiveSubwindow ## |
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| 196 | |
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| 197 | //Print TraceNameList("USANS_Slope#SlopePlot",";",1) |
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| 198 | |
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| 199 | //USANS_CalculateSlope(basestr,USANS_slope_numpnts) |
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| 200 | |
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| 201 | PauseForUser USANS_Slope |
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| 202 | |
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| 203 | |
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| 204 | // return slope |
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| 205 | |
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| 206 | End |
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| 207 | |
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| 208 | Function USANS_CalculateSlope(basestr, nend) |
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| 209 | String basestr |
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| 210 | Variable nend |
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| 211 | |
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| 212 | // NVAR USANS_m |
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| 213 | NVAR USANS_m = $("root:"+baseStr+":USANS_m") |
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| 214 | SVAR trimStr = $("root:"+baseStr+":trimStr") |
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| 215 | |
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| 216 | Wave iw = $(basestr+"_i"+trimStr) |
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| 217 | Wave qw = $(basestr+"_q"+trimStr) |
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| 218 | Wave sw = $(basestr+"_s"+trimStr) |
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| 219 | |
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| 220 | Variable num_extr=25 |
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| 221 | // Make extra waves for extrapolation |
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| 222 | // Taken from DSM_SetExtrWaves |
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| 223 | |
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| 224 | Make/O/D/N=(num_extr) extr_hqq,extr_hqi |
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| 225 | extr_hqi=1 //default values |
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| 226 | |
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| 227 | //set the q-range |
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| 228 | Variable qmax,num |
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| 229 | |
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| 230 | num=numpnts(qw) |
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| 231 | qmax=6*qw[num-1] |
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| 232 | |
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| 233 | // num-1-nend puts the extrapolation over the data set, as well as extending it |
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| 234 | extr_hqq = qw[num-1-nend] + x * (qmax-qw[num-1-nend])/num_extr |
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| 235 | |
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| 236 | |
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| 237 | // Modifed from DSM_DoExtraploate in LakeDesmearing_JB.ipf |
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| 238 | // which is part of the USANS Reduction macros |
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| 239 | |
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| 240 | |
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| 241 | // Wave extr_lqi=extr_lqi |
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| 242 | // Wave extr_lqq=extr_lqq |
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| 243 | // Wave extr_hqi=extr_hqi |
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| 244 | // Wave extr_hqq=extr_hqq |
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| 245 | Variable/G V_FitMaxIters=300 |
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| 246 | Variable/G V_fitOptions=4 //suppress the iteration window |
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| 247 | Variable retval |
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| 248 | num=numpnts(iw) |
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| 249 | |
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| 250 | Make/O/D P_coef={0,1,-4} //input |
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| 251 | Make/O/T Constr={"K2<0","K2 > -8"} |
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| 252 | //(set background to zero and hold fixed) |
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| 253 | // initial guess |
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| 254 | P_coef[1] = iw[num-1]/qw[num-1]^P_coef[2] |
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| 255 | |
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| 256 | CurveFit/H="100" Power kwCWave=P_coef iw[(num-1-nend),(num-1)] /X=qw /W=sw /C=constr |
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| 257 | extr_hqi=P_coef[0]+P_coef[1]*extr_hqq^P_coef[2] |
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| 258 | |
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| 259 | AppendToGraph/W=USANS_Slope#SlopePlot extr_hqi vs extr_hqq |
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| 260 | ModifyGraph/W=USANS_Slope#SlopePlot lsize(extr_hqi)=2 |
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| 261 | |
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| 262 | Printf "Smeared Power law exponent = %g\r",P_coef[2] |
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| 263 | Printf "**** For Desmearing, use a Power law exponent of %5.1f\r",P_coef[2]-1 |
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| 264 | |
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| 265 | retVal = P_coef[2]-1 |
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| 266 | return(retVal) |
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| 267 | |
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| 268 | End |
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| 269 | |
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| 270 | // adjust the slope manually on the graph (not fitted!!) just for visualization |
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| 271 | // |
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| 272 | // can be turned off by removing the action proc in the setVariable |
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| 273 | // |
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| 274 | Function USANS_ManualSlope(ctrlName,varNum,varStr,varName) : SetVariableControl |
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| 275 | String ctrlName |
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| 276 | Variable varNum |
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| 277 | String varStr |
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| 278 | String varName |
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| 279 | |
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| 280 | SVAR baseStr = root:Packages:NIST:USANS_basestr |
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| 281 | NVAR nFit = $("root:"+baseStr+":USANS_slope_numpnts") |
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| 282 | NVAR USANS_m = $("root:"+baseStr+":USANS_m") |
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| 283 | WAVE/Z extr_hqq = $("root:"+baseStr+":extr_hqq") |
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| 284 | WAVE/Z extr_hqi = $("root:"+baseStr+":extr_hqi") |
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| 285 | SVAR trimStr = $("root:"+baseStr+":trimStr") |
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| 286 | |
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| 287 | if(waveExists(extr_hqq)==0 || waveExists(extr_hqi)==0) |
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| 288 | return(0) // encourage the user to try to fit first... |
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| 289 | endif |
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| 290 | |
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| 291 | Wave iw = $("root:"+basestr+":"+basestr+"_i"+trimStr) |
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| 292 | Wave qw = $("root:"+basestr+":"+basestr+"_q"+trimStr) |
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| 293 | |
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| 294 | Variable matchPt,num=numpnts(iw),correctedSlope |
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| 295 | correctedSlope = USANS_m + 1 |
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| 296 | |
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| 297 | matchPt = iw[num-1-nFit]/(qw[num-1-nFit]^correctedSlope) |
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| 298 | |
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| 299 | extr_hqi=matchPt*extr_hqq^correctedSlope |
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| 300 | |
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| 301 | return(0) |
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| 302 | End |
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| 303 | |
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| 304 | Function USANS_Slope_ButtonProc(ctrlName) : ButtonControl |
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| 305 | String ctrlName |
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| 306 | |
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| 307 | SVAR basestr = root:Packages:NIST:USANS_basestr |
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| 308 | |
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| 309 | NVAR USANS_m = $("root:"+baseStr+":USANS_m") |
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| 310 | NVAR USANS_slope_numpnts = $("root:"+baseStr+":USANS_slope_numpnts") |
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| 311 | |
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| 312 | strswitch (ctrlName) |
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| 313 | case "button_OK": |
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| 314 | ControlUpdate/W=USANS_Slope setvar_Slope |
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| 315 | DoWindow/K USANS_Slope |
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| 316 | break |
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| 317 | case "button_SlopeCalc": |
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| 318 | USANS_m = USANS_CalculateSlope(basestr, USANS_slope_numpnts) |
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| 319 | ControlUpdate/W=USANS_Slope setvar_Slope |
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| 320 | break |
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| 321 | endswitch |
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| 322 | |
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| 323 | |
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| 324 | End |
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| 325 | |
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| 326 | Function CalcW1(i,j) |
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| 327 | Variable i,j |
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| 328 | |
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| 329 | SVAR USANS_basestr=root:Packages:NIST:USANS_basestr |
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| 330 | SVAR trimStr = $("root:"+USANS_baseStr+":trimStr") |
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| 331 | SetDataFolder $("root:"+USANS_basestr) |
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| 332 | |
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| 333 | |
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| 334 | |
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| 335 | NVAR dQv = USANS_dQv |
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| 336 | |
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| 337 | Variable UU,UL,dqj,rU,rL,wU,wL,dqw |
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| 338 | Wave Qval = $(USANS_basestr+"_q"+trimStr) |
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| 339 | |
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| 340 | UU =sqrt(Qval[j+1]^2-Qval[i]^2) |
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| 341 | UL = sqrt(Qval[j]^2-Qval[i]^2) |
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| 342 | dqw = Qval[j+1]-Qval[j] |
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| 343 | rU = sqrt(UU^2+Qval[i]^2) |
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| 344 | rL = sqrt(UL^2+Qval[i]^2) |
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| 345 | |
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| 346 | wU = (1.0/dQv)*(Qval[j+1]*UU/dqw - 0.5*UU*rU/dqw - 0.5*Qval[i]^2*ln(UU+rU)/dqw ) |
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| 347 | wL = (1.0/dQv)*(Qval[j+1]*UL/dqw - 0.5*UL*rL/dqw - 0.5*Qval[i]^2*ln(UL+rL)/dqw ) |
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| 348 | |
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| 349 | Return wU-wL |
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| 350 | |
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| 351 | End |
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| 352 | |
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| 353 | Function CalcW2(i,j) |
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| 354 | Variable i,j |
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| 355 | |
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| 356 | SVAR USANS_basestr=root:Packages:NIST:USANS_basestr |
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| 357 | SVAR trimStr = $("root:"+USANS_baseStr+":trimStr") |
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| 358 | SetDataFolder $("root:"+USANS_basestr) |
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| 359 | |
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| 360 | |
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| 361 | |
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| 362 | NVAR dQv = USANS_dQv |
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| 363 | |
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| 364 | variable UU,UL,dqw,rU,rL,wU,wL |
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| 365 | |
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| 366 | Wave Qval = $(USANS_basestr+"_q"+trimStr) |
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| 367 | |
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| 368 | UU = sqrt(Qval[j]^2-Qval[i]^2) |
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| 369 | UL = sqrt(Qval[j-1]^2-Qval[i]^2) |
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| 370 | dqw = Qval[j]-Qval[j-1] |
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| 371 | rU = sqrt(UU^2+Qval[i]^2) |
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| 372 | rL = sqrt(UL^2+Qval[i]^2) |
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| 373 | wU = (1.0/dQv)*( -Qval[j-1]*UU/dqw + 0.5*UU*rU/dqw + 0.5*Qval[i]^2*ln(UU+rU)/dqw ) |
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| 374 | wL = (1.0/dQv)*( -Qval[j-1]*UL/dqw + 0.5*UL*rL/dqw + 0.5*Qval[i]^2*ln(UL+rL)/dqw ) |
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| 375 | |
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| 376 | Return wU-wL |
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| 377 | |
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| 378 | End |
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| 379 | |
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| 380 | Function CalcR(i) |
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| 381 | Variable i |
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| 382 | |
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| 383 | SVAR USANS_basestr=root:Packages:NIST:USANS_basestr |
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| 384 | SVAR trimStr = $("root:"+USANS_baseStr+":trimStr") |
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| 385 | SetDataFolder $("root:"+USANS_basestr) |
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| 386 | |
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| 387 | |
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| 388 | NVAR m = USANS_m |
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| 389 | NVAR N = USANS_N |
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| 390 | NVAR dQv = USANS_dQv |
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| 391 | |
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| 392 | Variable retval |
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| 393 | Wave Qval = $(USANS_basestr+"_q"+trimStr) |
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| 394 | Wave Ival = $(USANS_basestr+"_i"+trimStr) |
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| 395 | Variable/G USANS_intQpt = Qval[i] |
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| 396 | |
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| 397 | Variable lower = sqrt(qval[N-1]^2-qval[i]^2) |
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| 398 | Variable upper = dQv |
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| 399 | |
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| 400 | if (i == N) |
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| 401 | lower = 0 |
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| 402 | endif |
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| 403 | |
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| 404 | retval = Integrate1D(Remainder,lower,upper) |
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| 405 | |
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| 406 | retval *= 1/dQv |
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| 407 | |
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| 408 | Return retval |
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| 409 | |
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| 410 | End |
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| 411 | |
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| 412 | Function Remainder(i) |
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| 413 | |
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| 414 | Variable i |
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| 415 | |
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| 416 | SVAR USANS_basestr=root:Packages:NIST:USANS_basestr |
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| 417 | SVAR trimStr = $("root:"+USANS_baseStr+":trimStr") |
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| 418 | SetDataFolder $("root:"+USANS_basestr) |
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| 419 | |
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| 420 | NVAR m = USANS_m |
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| 421 | NVAR qi = USANS_intQpt |
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| 422 | NVAR N = USANS_N |
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| 423 | WAVE Qval = $(USANS_basestr+"_q"+trimStr) |
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| 424 | Variable retVal |
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| 425 | |
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| 426 | retVal=Qval[N-1]^(-m)*(i^2+qi^2)^(m/2) |
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| 427 | |
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| 428 | return retval |
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| 429 | |
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| 430 | End |
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