source: sans/Dev/trunk/NCNR_User_Procedures/Analysis/Alpha/Tinker/FFT_Fit_MixedDumbbell.ipf @ 816

Last change on this file since 816 was 816, checked in by srkline, 12 years ago

in 2D models, adjusted the point ranges to be integers. non-integer values occasionally causes issues.

changed names of polarization procedures to start with "Pol_" so that they are easier to locate.

added MixedDumbbell_FFT model as another example of a FFT fitting function.

File size: 8.5 KB
Line 
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
11Proc PlotMixedDumbbellFFT(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_MixDumFFT,ywave_MixDumFFT
18        xwave_MixDumFFT =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
19        make/o/D coef_MixDumFFT = {0.01,40,80,1e-6,3e-6,6e-6,0.0}
20        make/o/t parameters_MixDumFFT = {"scale","Radius 1 (A)","Radius 2 (A)","SLD sphere 1 (A-2)","SLD sphere 2 (A-2)","SLD solvent (A-2)","bkgd (cm-1)"}
21        Edit parameters_MixDumFFT,coef_MixDumFFT
22        Variable/G root:g_MixDumFFT
23        g_MixDumFFT := MixedDumbbellFFT(coef_MixDumFFT,ywave_MixDumFFT,xwave_MixDumFFT)
24
25        Display ywave_MixDumFFT vs xwave_MixDumFFT
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("MixedDumbbellFFT","coef_MixDumFFT","parameters_MixDumFFT","MixDumFFT")
32End
33
34/////////////////////////////////////////////////////////////
35//// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
36Proc PlotSmearedMixedDumbbellFFT(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_MixDumFFT = {0.01,40,80,1e-6,3e-6,6e-6,0.0}
49        make/o/t smear_parameters_MixDumFFT = {"scale","Radius 1 (A)","Radius 2 (A)","SLD sphere 1 (A-2)","SLD sphere 2 (A-2)","SLD solvent (A-2)","bkgd (cm-1)"}
50        Edit smear_parameters_MixDumFFT,smear_coef_MixDumFFT
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 $(str+"_q") smeared_MixDumFFT,smeared_qvals
55        SetScale d,0,0,"1/cm",smeared_MixDumFFT
56                                       
57        Variable/G gs_MixDumFFT=0
58        gs_MixDumFFT := fSmearedMixedDumbbellFFT(smear_coef_MixDumFFT,smeared_MixDumFFT,smeared_qvals)  //this wrapper fills the STRUCT
59       
60        Display smeared_MixDumFFT vs smeared_qvals
61        ModifyGraph log=1,marker=29,msize=2,mode=4
62        Label bottom "q (A\\S-1\\M)"
63        Label left "Intensity (cm\\S-1\\M)"
64        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
65       
66        SetDataFolder root:
67        AddModelToStrings("SmearedMixedDumbbellFFT","smear_coef_MixDumFFT","smear_parameters_MixDumFFT","MixDumFFT")
68End
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//
74Function MixedDumbbellFFT(cw,yw,xw) : FitFunc
75        Wave cw,yw,xw
76
77//      Variable t1=StopMSTimer(-2)
78
79//The input variables are (and output)
80        Variable scale,radius1,radius2,separation,number,delrho,bkg,edgeSeparation,rho1,rho2,rhos
81        Variable ctr,fill1,fill2
82                               
83        scale = cw[0]
84        radius1 = cw[1]
85        radius2 = cw[2]
86        rho1 = cw[3]
87        rho2 = cw[4]
88        rhos = cw[5]
89        bkg = cw[6]
90       
91        separation = radius1 + radius2          // edge contact
92        number = 2                      //fixed
93       
94
95// make sure all of the globals are set correctly
96        NVAR FFT_T = root:FFT_T
97        NVAR FFT_N = root:FFT_N
98        NVAR FFT_SolventSLD = root:FFT_SolventSLD
99       
100        FFT_SolventSLD = trunc(rhos*1e6)                //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        fill1 = trunc(rho1*1e6)
113        fill2 = trunc(rho2*1e6)
114       
115        FillSphereRadius(m,FFT_T,radius1,ctr,ctr,ctr,fill1)
116        FillSphereRadius(m,FFT_T,radius2,ctr+separation/FFT_T,ctr,ctr,fill2)
117       
118// set up for the calculation
119
120
121// do the calculation (use the binned if only one SLD, or bin+SLD if the model requires this)
122        fDoCalc(xw,yw,FFT_T,3,0)                //the binned SLD calculation
123
124// reset the volume fraction to get the proper scaling
125// the calculation is normalized to the volume fraction of spheres filling the matrix
126        Variable frac
127        frac = VolumeFraction_Occ(m)
128
129        yw /= frac
130        yw *= scale
131        yw += bkg
132
133//      Print "elapsed time = ",(StopMSTimer(-2) - t1)/1e6
134
135        return(0)
136End
137
138
139//
140//// this is all there is to the smeared calculation!
141Function SmearedMixedDumbbellFFT(s) :FitFunc
142        Struct ResSmearAAOStruct &s
143
144////the name of your unsmeared model is the first argument
145        Smear_Model_20(MixedDumbbellFFT,s.coefW,s.xW,s.yW,s.resW)
146
147        return(0)
148End
149//
150//
151////wrapper to calculate the smeared model as an AAO-Struct
152//// fills the struct and calls the ususal function with the STRUCT parameter
153////
154//// used only for the dependency, not for fitting
155////
156Function fSmearedMixedDumbbellFFT(coefW,yW,xW)
157        Wave coefW,yW,xW
158       
159        String str = getWavesDataFolder(yW,0)
160        String DF="root:"+str+":"
161       
162        WAVE resW = $(DF+str+"_res")
163       
164        STRUCT ResSmearAAOStruct fs
165        WAVE fs.coefW = coefW   
166        WAVE fs.yW = yW
167        WAVE fs.xW = xW
168        WAVE fs.resW = resW
169       
170        Variable err
171        err = SmearedMixedDumbbellFFT(fs)
172       
173        return (0)
174End
175
176//Function MixTest()
177//
178//// make sure all of the globals are set correctly
179//      NVAR FFT_T = root:FFT_T
180//      NVAR FFT_N = root:FFT_N
181//      NVAR FFT_SolventSLD = root:FFT_SolventSLD
182//     
183//      Variable rho1,rho2,rhos,radius1,radius2,ctr,separation,fill1,fill2
184//      rho1=1e-6
185//      rho2=3e-6
186//      rhos=6e-6
187//     
188//      radius1 = 40
189//      radius2 = 80
190//      ctr=50
191//      separation = radius1 + radius2
192//     
193//      FFT_SolventSLD = trunc(rhos*1e6)                //spits back an integer, maybe not correct
194//
195//// generate the matrix and erase it
196////    FFT_MakeMatrixButtonProc("")
197//      FFTEraseMatrixButtonProc("")
198//      Wave m=root:mat
199//
200//// fill the matrix with solvent
201//      FFTFillSolventMatrixProc("")
202//
203//// with the input parameters, build the structure
204//      ctr = trunc(FFT_N/2)
205//      fill1 = trunc(rho1*1e6)
206//      fill2 = trunc(rho2*1e6)
207//     
208//      FillSphereRadius(m,FFT_T,radius1,ctr,ctr,ctr,fill1)
209//      FillSphereRadius(m,FFT_T,radius2,ctr+separation/FFT_T,ctr,ctr,fill2)
210//     
211//End
212//
213//Function CoreShellTest()
214//
215//// make sure all of the globals are set correctly
216//      NVAR FFT_T = root:FFT_T
217//      NVAR FFT_N = root:FFT_N
218//      NVAR FFT_SolventSLD = root:FFT_SolventSLD
219//     
220//      Variable rho1,rho2,rhos,radius1,radius2,ctr,separation,fill1,fill2
221//      rho1=1e-6
222//      rho2=3e-6
223//      rhos=6e-6
224//     
225////    rho1 += 3e-6
226////    rho2 += 3e-6
227////    rhos += 3e-6
228//     
229//      radius1 = 20
230//      radius2 = 40
231//      ctr=50
232//     
233//      FFT_SolventSLD = trunc(rhos*1e6)                //spits back an integer, maybe not correct
234//
235//// generate the matrix and erase it
236////    FFT_MakeMatrixButtonProc("")
237//      FFTEraseMatrixButtonProc("")
238//      Wave m=root:mat
239//
240//// fill the matrix with solvent
241//      FFTFillSolventMatrixProc("")
242//
243//// with the input parameters, build the structure
244//      ctr = trunc(FFT_N/2)
245//      fill1 = trunc(rho1*1e6)
246//      fill2 = trunc(rho2*1e6)
247//     
248//      FillSphereRadius(m,FFT_T,radius2,ctr,ctr,ctr,fill2)
249//      FillSphereRadius(m,FFT_T,radius1,ctr,ctr,ctr,fill1)
250//     
251//End
252//
253//Function ThreeShellTest()
254//
255//// make sure all of the globals are set correctly
256//      NVAR FFT_T = root:FFT_T
257//      NVAR FFT_N = root:FFT_N
258//      NVAR FFT_SolventSLD = root:FFT_SolventSLD
259//     
260//      Variable rcore,rhocore,thick1,rhoshel1,thick2,rhoshel2,thick3,rhoshel3,rhos,fill1,fill2,fill3,fillc,ctr
261//      WAVE w=root:coef_ThreeShell
262//     
263//      rcore = w[1]
264//      rhocore = w[2]
265//      thick1 = w[3]
266//      rhoshel1 = w[4]
267//      thick2 = w[5]
268//      rhoshel2 = w[6]
269//      thick3 = w[7]
270//      rhoshel3 = w[8]
271//      rhos = w[9]
272//     
273////    rho1 += 3e-6
274////    rho2 += 3e-6
275////    rhos += 3e-6
276//             
277//      FFT_SolventSLD = trunc(rhos*1e6)                //spits back an integer, maybe not correct
278//
279//// generate the matrix and erase it
280////    FFT_MakeMatrixButtonProc("")
281//      FFTEraseMatrixButtonProc("")
282//      Wave m=root:mat
283//
284//// fill the matrix with solvent
285//      FFTFillSolventMatrixProc("")
286//
287//// with the input parameters, build the structure
288//      ctr = trunc(FFT_N/2)
289//      fillc = trunc(rhocore*1e6)
290//      fill1 = trunc(rhoshel1*1e6)
291//      fill2 = trunc(rhoshel2*1e6)
292//      fill3 = trunc(rhoshel3*1e6)
293//     
294//      FillSphereRadius(m,FFT_T,rcore+thick1+thick2+thick3,ctr,ctr,ctr,fill3)          //outer size (shell 3)
295//      FillSphereRadius(m,FFT_T,rcore+thick1+thick2,ctr,ctr,ctr,fill2)         //outer size (shell 2)
296//      FillSphereRadius(m,FFT_T,rcore+thick1,ctr,ctr,ctr,fill1)                //outer size (shell 1)
297//      FillSphereRadius(m,FFT_T,rcore,ctr,ctr,ctr,fillc)               //core
298//     
299//End
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