1 | #pragma TextEncoding = "MacRoman" |
---|
2 | #pragma rtGlobals=3 // Use modern global access method and strict wave access. |
---|
3 | |
---|
4 | |
---|
5 | //////////////////////////////////////////////////// |
---|
6 | // |
---|
7 | // an empirical model containing power law scattering + a broad peak |
---|
8 | // |
---|
9 | // B. Hammouda OCT 2008 |
---|
10 | // |
---|
11 | // |
---|
12 | // updated for use with latest macros SRK Nov 2008 |
---|
13 | // |
---|
14 | // Updated 2019 to Super White Beam Smearing |
---|
15 | // |
---|
16 | // TODO -- be sure that I'm using the correct normalization and |
---|
17 | // the correct mean wavelength (used for limits + normalization) |
---|
18 | // |
---|
19 | // |
---|
20 | //////////////////////////////////////////////////// |
---|
21 | |
---|
22 | // |
---|
23 | Proc PlotBroadPeakSWB(num,qmin,qmax) |
---|
24 | Variable num=200, qmin=0.001, qmax=0.7 |
---|
25 | Prompt num "Enter number of data points for model: " |
---|
26 | Prompt qmin "Enter minimum q-value (^-1) for model: " |
---|
27 | Prompt qmax "Enter maximum q-value (^-1) for model: " |
---|
28 | // |
---|
29 | Make/O/D/n=(num) xwave_BroadPeakSWB, ywave_BroadPeakSWB |
---|
30 | xwave_BroadPeakSWB = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |
---|
31 | Make/O/D coef_BroadPeakSWB = {1e-5, 3, 10, 50.0, 0.1,2,0.1} |
---|
32 | make/o/t parameters_BroadPeakSWB = {"Porod Scale", "Porod Exponent","Lorentzian Scale","Lor Screening Length [A]","Qzero [1/A]","Lorentzian Exponent","Bgd [1/cm]"} //CH#2 |
---|
33 | Edit parameters_BroadPeakSWB, coef_BroadPeakSWB |
---|
34 | |
---|
35 | Variable/G root:g_BroadPeakSWB |
---|
36 | g_BroadPeakSWB := BroadPeakSWB(coef_BroadPeakSWB, ywave_BroadPeakSWB, xwave_BroadPeakSWB) |
---|
37 | Display ywave_BroadPeakSWB vs xwave_BroadPeakSWB |
---|
38 | ModifyGraph marker=29, msize=2, mode=4 |
---|
39 | ModifyGraph log=1,grid=1,mirror=2 |
---|
40 | Label bottom "q (\\S-1\\M) " |
---|
41 | Label left "I(q) (cm\\S-1\\M)" |
---|
42 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
---|
43 | |
---|
44 | AddModelToStrings("BroadPeakSWB","coef_BroadPeakSWB","parameters_BroadPeakSWB","BroadPeakSWB") |
---|
45 | // |
---|
46 | End |
---|
47 | |
---|
48 | |
---|
49 | // |
---|
50 | //no input parameters are necessary, it MUST use the experimental q-values |
---|
51 | // from the experimental data read in from an AVE/QSIG data file |
---|
52 | //////////////////////////////////////////////////// |
---|
53 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |
---|
54 | Proc PlotSmearedBroadPeakSWB(str) |
---|
55 | String str |
---|
56 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |
---|
57 | |
---|
58 | // if any of the resolution waves are missing => abort |
---|
59 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |
---|
60 | Abort |
---|
61 | endif |
---|
62 | |
---|
63 | SetDataFolder $("root:"+str) |
---|
64 | |
---|
65 | // Setup parameter table for model function |
---|
66 | Make/O/D smear_coef_BroadPeakSWB = {1e-5, 3, 10, 50.0, 0.1,2,0.1} |
---|
67 | make/o/t smear_parameters_BroadPeakSWB = {"Porod Scale", "Porod Exponent","Lorentzian Scale","Lor Screening Length [A]","Qzero [1/A]","Lorentzian Exponent","Bgd [1/cm]"} |
---|
68 | Edit smear_parameters_BroadPeakSWB,smear_coef_BroadPeakSWB //display parameters in a table |
---|
69 | |
---|
70 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |
---|
71 | // make extra copy of experimental q-values for easy plotting |
---|
72 | Duplicate/O $(str+"_q") smeared_BroadPeakSWB,smeared_qvals |
---|
73 | SetScale d,0,0,"1/cm",smeared_BroadPeakSWB |
---|
74 | |
---|
75 | Variable/G gs_BroadPeakSWB=0 |
---|
76 | gs_BroadPeakSWB := fSmearedBroadPeakSWB(smear_coef_BroadPeakSWB,smeared_BroadPeakSWB,smeared_qvals) //this wrapper fills the STRUCT |
---|
77 | |
---|
78 | Display smeared_BroadPeakSWB vs smeared_qvals |
---|
79 | ModifyGraph log=1,marker=29,msize=2,mode=4 |
---|
80 | Label bottom "q (\\S-1\\M)" |
---|
81 | Label left "I(q) (cm\\S-1\\M)" |
---|
82 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |
---|
83 | |
---|
84 | SetDataFolder root: |
---|
85 | AddModelToStrings("SmearedBroadPeakSWB","smear_coef_BroadPeakSWB","smear_parameters_BroadPeakSWB","BroadPeakSWB") |
---|
86 | End |
---|
87 | |
---|
88 | |
---|
89 | // |
---|
90 | //AAO version, uses XOP if available |
---|
91 | // simply calls the original single point calculation with |
---|
92 | // a wave assignment (this will behave nicely if given point ranges) |
---|
93 | Function BroadPeakSWB(cw,yw,xw) : FitFunc |
---|
94 | Wave cw,yw,xw |
---|
95 | |
---|
96 | #if exists("BroadPeakX") |
---|
97 | // yw = BroadPeakX(cw,xw) |
---|
98 | yw = V_fBroadPeakSWB(cw,xw) |
---|
99 | #else |
---|
100 | // yw = fBroadPeakSWB(cw,xw) |
---|
101 | yw = 1 |
---|
102 | #endif |
---|
103 | return(0) |
---|
104 | End |
---|
105 | |
---|
106 | // |
---|
107 | // unsmeared model calculation |
---|
108 | // |
---|
109 | Function V_fBroadPeakSWB(w,x) : FitFunc |
---|
110 | Wave w |
---|
111 | Variable x |
---|
112 | |
---|
113 | // variables are: |
---|
114 | //[0] Porod term scaling |
---|
115 | //[1] Porod exponent |
---|
116 | //[2] Lorentzian term scaling |
---|
117 | //[3] Lorentzian screening length [A] |
---|
118 | //[4] peak location [1/A] |
---|
119 | //[5] Lorentzian exponent |
---|
120 | //[6] background |
---|
121 | |
---|
122 | Variable aa,nn,cc,LL,Qzero,mm,bgd,inten,lolim,uplim |
---|
123 | |
---|
124 | // define limits based on lo/mean, hi/mean of the wavelength distribution |
---|
125 | // using the empirical definition, "middle" of the peaks |
---|
126 | loLim = 3.37/5.3 |
---|
127 | upLim = 20/5.3 |
---|
128 | |
---|
129 | inten = V_IntegrBroadPeakSWB_mid(w,loLim,upLim,x) |
---|
130 | |
---|
131 | // why do I need this? Is this because this is defined as the mean of the distribution |
---|
132 | // and is needed to normalize the integral? verify this on paper. |
---|
133 | inten *= 5.3 |
---|
134 | |
---|
135 | // normalize the integral |
---|
136 | inten /= 30955 // "middle" of peaks |
---|
137 | |
---|
138 | // additional normalization??? |
---|
139 | inten /= 1.05 // |
---|
140 | Return (inten) |
---|
141 | |
---|
142 | End |
---|
143 | |
---|
144 | // the trick here is that declaring the last qVal wave as a variable |
---|
145 | // since this is implicitly called N times in the wave assignment of the answer wave |
---|
146 | Function V_IntegrBroadPeakSWB_mid(cw,loLim,upLim,qVal) |
---|
147 | Wave cw |
---|
148 | Variable loLim,upLim |
---|
149 | Variable qVal |
---|
150 | |
---|
151 | Variable/G root:qq = qval |
---|
152 | Variable ans |
---|
153 | |
---|
154 | // ans = Integrate1D(V_intgrnd_top,lolim,uplim,2,0,cw) //adaptive quadrature |
---|
155 | ans = Integrate1D(V_integrand_BroadPeakSWB,lolim,uplim,1,0,cw) // Romberg integration |
---|
156 | |
---|
157 | return ans |
---|
158 | end |
---|
159 | |
---|
160 | Function V_integrand_BroadPeakSWB(cw,dum) |
---|
161 | Wave cw |
---|
162 | Variable dum // the dummy of the integration |
---|
163 | |
---|
164 | Variable val |
---|
165 | NVAR qq = root:qq //the q-value of the integration, not part of cw, so pass global |
---|
166 | // SVAR funcStr = root:gFunctionString |
---|
167 | // FUNCREF SANSModel_proto func = $funcStr |
---|
168 | |
---|
169 | val = V_SuperWhiteBeamDist_mid(dum*5.3)*BroadPeakX(cw,qq/dum) |
---|
170 | |
---|
171 | return (val) |
---|
172 | End |
---|
173 | |
---|
174 | //CH#4 |
---|
175 | /////////////////////////////////////////////////////////////// |
---|
176 | // smeared model calculation |
---|
177 | // |
---|
178 | // you don't need to do anything with this function, as long as |
---|
179 | // your BroadPeak works correctly, you get the resolution-smeared |
---|
180 | // version for free. |
---|
181 | // |
---|
182 | // this is all there is to the smeared model calculation! |
---|
183 | Function SmearedBroadPeakSWB(s) : FitFunc |
---|
184 | Struct ResSmearAAOStruct &s |
---|
185 | |
---|
186 | // the name of your unsmeared model (AAO) is the first argument |
---|
187 | Smear_Model_76(BroadPeakSWB,s.coefW,s.xW,s.yW,s.resW) |
---|
188 | |
---|
189 | return(0) |
---|
190 | End |
---|
191 | |
---|
192 | |
---|
193 | /////////////////////////////////////////////////////////////// |
---|
194 | |
---|
195 | |
---|
196 | // nothing to change here |
---|
197 | // |
---|
198 | //wrapper to calculate the smeared model as an AAO-Struct |
---|
199 | // fills the struct and calls the ususal function with the STRUCT parameter |
---|
200 | // |
---|
201 | // used only for the dependency, not for fitting |
---|
202 | // |
---|
203 | Function fSmearedBroadPeakSWB(coefW,yW,xW) |
---|
204 | Wave coefW,yW,xW |
---|
205 | |
---|
206 | String str = getWavesDataFolder(yW,0) |
---|
207 | String DF="root:"+str+":" |
---|
208 | |
---|
209 | WAVE resW = $(DF+str+"_res") |
---|
210 | |
---|
211 | STRUCT ResSmearAAOStruct fs |
---|
212 | WAVE fs.coefW = coefW |
---|
213 | WAVE fs.yW = yW |
---|
214 | WAVE fs.xW = xW |
---|
215 | WAVE fs.resW = resW |
---|
216 | |
---|
217 | Variable err |
---|
218 | err = SmearedBroadPeakSWB(fs) |
---|
219 | |
---|
220 | return (0) |
---|
221 | End |
---|