1 | #pragma rtGlobals=1 // Use modern global access method. |
---|
2 | #pragma IgorVersion=6.1 |
---|
3 | |
---|
4 | //////////////////////////////////////////////// |
---|
5 | // |
---|
6 | // This is a proof of principle to convert a structure built of spheres |
---|
7 | // into a fitting function |
---|
8 | // |
---|
9 | //////////////////////////////////////////////// |
---|
10 | |
---|
11 | Proc PlotSphereFFT(num,qmin,qmax) |
---|
12 | Variable num=100,qmin=0.004,qmax=0.4 |
---|
13 | Prompt num "Enter number of data points for model: " |
---|
14 | Prompt qmin "Enter minimum q-value (A^-1) for model: " |
---|
15 | Prompt qmax "Enter maximum q-value (A^-1) for model: " |
---|
16 | |
---|
17 | make/o/D/n=(num) xwave_sfFFT,ywave_sfFFT |
---|
18 | xwave_sfFFT = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
---|
19 | make/o/D coef_sfFFT = {1.,60.,1e-6,6.3e-6,0.01} |
---|
20 | make/o/t parameters_sfFFT = {"scale","radius (A)","SLD Sphere (A^-2)","SLD solvent (A^-2)","incoh. bkg (cm^-1)"} |
---|
21 | Edit parameters_sfFFT,coef_sfFFT |
---|
22 | Variable/G root:g_sfFFT |
---|
23 | g_sfFFT := SphereFFT(coef_sfFFT,ywave_sfFFT,xwave_sfFFT) |
---|
24 | |
---|
25 | Display ywave_sfFFT vs xwave_sfFFT |
---|
26 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
---|
27 | Label bottom "q (A\\S-1\\M)" |
---|
28 | Label left "Intensity (cm\\S-1\\M)" |
---|
29 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
---|
30 | |
---|
31 | AddModelToStrings("SphereFFT","coef_sfFFT","parameters_sfFFT","sfFFT") |
---|
32 | End |
---|
33 | |
---|
34 | ///////////////////////////////////////////////////////////// |
---|
35 | //// - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
---|
36 | Proc PlotSmearedSphereFFT(str) |
---|
37 | String str |
---|
38 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
---|
39 | |
---|
40 | // if any of the resolution waves are missing => abort |
---|
41 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
---|
42 | Abort |
---|
43 | endif |
---|
44 | |
---|
45 | SetDataFolder $("root:"+str) |
---|
46 | |
---|
47 | // Setup parameter table for model function |
---|
48 | make/o/D smear_coef_sfFFT = {1.,60.,1e-6,6.3e-6,0.01} |
---|
49 | make/o/t smear_parameters_sfFFT = {"scale","radius (A)","SLD Sphere (A^-2)","SLD solvent (A^-2)","incoh. bkg (cm^-1)"} |
---|
50 | Edit smear_parameters_sfFFT,smear_coef_sfFFT |
---|
51 | |
---|
52 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
---|
53 | // make extra copy of experimental q-values for easy plotting |
---|
54 | Duplicate/O $(str+"_q") smeared_sfFFT,smeared_qvals |
---|
55 | SetScale d,0,0,"1/cm",smeared_sfFFT |
---|
56 | |
---|
57 | Variable/G gs_sfFFT=0 |
---|
58 | gs_sfFFT := fSmearedSphereFFT(smear_coef_sfFFT,smeared_sfFFT,smeared_qvals) //this wrapper fills the STRUCT |
---|
59 | |
---|
60 | Display smeared_sfFFT vs smeared_qvals |
---|
61 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
---|
62 | Label bottom "q (A\\S-1\\M)" |
---|
63 | Label left "Intensity (cm\\S-1\\M)" |
---|
64 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
---|
65 | |
---|
66 | SetDataFolder root: |
---|
67 | AddModelToStrings("SmearedSphereFFT","smear_coef_sfFFT","smear_parameters_sfFFT","sfFFT") |
---|
68 | End |
---|
69 | |
---|
70 | // The calculation is inherently AAO, so it's all done here, not passed to another FitFunc |
---|
71 | // |
---|
72 | // not quite sure how to handle the SLDs yet, since I'm treating them as 1 or 2 digit integers |
---|
73 | // |
---|
74 | Function SphereFFT(cw,yw,xw) : FitFunc |
---|
75 | Wave cw,yw,xw |
---|
76 | |
---|
77 | // Variable t1=StopMSTimer(-2) |
---|
78 | |
---|
79 | //The input variables are (and output) |
---|
80 | //[0] scale |
---|
81 | //[1] Sphere RADIUS (A) |
---|
82 | //[2] total Sphere LENGTH (A) |
---|
83 | //[3] sld Sphere (A^-2) |
---|
84 | //[4] sld solvent |
---|
85 | //[5] background (cm^-1) |
---|
86 | Variable scale, radius,bkg,sldSph,sldSolv,ctr,fill,err |
---|
87 | scale = cw[0] |
---|
88 | radius = cw[1] |
---|
89 | sldSph = cw[2] |
---|
90 | sldSolv = cw[3] |
---|
91 | bkg = cw[4] |
---|
92 | |
---|
93 | |
---|
94 | // make sure all of the globals are set correctly |
---|
95 | NVAR grid = root:FFT_T |
---|
96 | NVAR FFT_N = root:FFT_N |
---|
97 | NVAR FFT_SolventSLD = root:FFT_SolventSLD |
---|
98 | NVAR FFT_delRho = root:FFT_delRho //the SLD multiplier, should have been initialized to 1e-7 |
---|
99 | |
---|
100 | FFT_SolventSLD = trunc(sldSolv/FFT_delRho) //spits back an integer, maybe not correct |
---|
101 | |
---|
102 | // generate the matrix and erase it |
---|
103 | // FFT_MakeMatrixButtonProc("") |
---|
104 | FFTEraseMatrixButtonProc("") |
---|
105 | Wave m=root:mat |
---|
106 | |
---|
107 | // fill the matrix with solvent |
---|
108 | FFTFillSolventMatrixProc("") |
---|
109 | |
---|
110 | // with the input parameters, build the structure |
---|
111 | ctr = trunc(FFT_N/2) |
---|
112 | fill = trunc(sldSph/FFT_delRho) |
---|
113 | |
---|
114 | err = FillSphereRadiusNoOverlap(m,grid,radius,ctr,ctr,ctr,fill) |
---|
115 | |
---|
116 | // set up for the calculation |
---|
117 | |
---|
118 | |
---|
119 | // do the calculation (use the binned if only one SLD, or bin+SLD if themodel requires this) |
---|
120 | fDoCalc(xw,yw,grid,2,0) // ,2,0) = the binned calculation, quiet |
---|
121 | |
---|
122 | // reset the volume fraction to get the proper scaling |
---|
123 | // the calculation is normalized to the volume fraction of spheres filling the matrix |
---|
124 | Variable frac |
---|
125 | frac = VolumeFraction_Occ(m) |
---|
126 | |
---|
127 | yw /= frac |
---|
128 | yw *= scale |
---|
129 | yw += bkg |
---|
130 | |
---|
131 | // Print "elapsed time = ",(StopMSTimer(-2) - t1)/1e6 |
---|
132 | |
---|
133 | return(0) |
---|
134 | End |
---|
135 | |
---|
136 | |
---|
137 | // |
---|
138 | // this is all there is to the smeared calculation! |
---|
139 | Function SmearedSphereFFT(s) :FitFunc |
---|
140 | Struct ResSmearAAOStruct &s |
---|
141 | |
---|
142 | ////the name of your unsmeared model is the first argument |
---|
143 | Smear_Model_20(SphereFFT,s.coefW,s.xW,s.yW,s.resW) |
---|
144 | |
---|
145 | return(0) |
---|
146 | End |
---|
147 | // |
---|
148 | // |
---|
149 | ////wrapper to calculate the smeared model as an AAO-Struct |
---|
150 | //// fills the struct and calls the ususal function with the STRUCT parameter |
---|
151 | //// |
---|
152 | //// used only for the dependency, not for fitting |
---|
153 | //// |
---|
154 | Function fSmearedSphereFFT(coefW,yW,xW) |
---|
155 | Wave coefW,yW,xW |
---|
156 | |
---|
157 | String str = getWavesDataFolder(yW,0) |
---|
158 | String DF="root:"+str+":" |
---|
159 | |
---|
160 | WAVE resW = $(DF+str+"_res") |
---|
161 | |
---|
162 | STRUCT ResSmearAAOStruct fs |
---|
163 | WAVE fs.coefW = coefW |
---|
164 | WAVE fs.yW = yW |
---|
165 | WAVE fs.xW = xW |
---|
166 | WAVE fs.resW = resW |
---|
167 | |
---|
168 | Variable err |
---|
169 | err = SmearedSphereFFT(fs) |
---|
170 | |
---|
171 | return (0) |
---|
172 | End |
---|