source: sans/Dev/trunk/NCNR_User_Procedures/Analysis/Models/NewModels_2009/FuzzySpheres_Sq_v40.ipf @ 774

Last change on this file since 774 was 774, checked in by srkline, 12 years ago

Added the Two-Yukawa structure factor calculations to those model functions with S(Q).

Fixed the name of Vesicle_UL_Sq.ipf to be consistent.
File size: 24.1 KB
Line 
1#pragma rtGlobals=1             // Use modern global access method.
2#pragma IgorVersion=6.1
3
4
5// plots the form factor of spheres with a Gaussian radius distribution
6// and a fuzzy surface
7//
8// M. Stieger, J. S. Pedersen, P. Lindner, W. Richtering, Langmuir 20 (2004) 7283-7292.
9//
10// potentially a lorentzian could be added to the low Q, if absolutely necessary
11//
12// SRK JUL 2009
13//
14// Use different volume fraction and radius for hard sphere interaction as Stieger et al.
15//
16//
17// AJJ Feb 2010
18// added the lorentzian SRK APR 2010. this is a little different than other P*S, since the
19// Lorentzian is not scaled by phi, but rather is added on to the high q independently.
20// -- so it must be tacked on at the end, just like the form factor
21
22
23//
24// be sure to include all of the necessary files
25//
26#include "FuzzySpheres_v40"
27
28#include "HardSphereStruct_v40"
29#include "HPMSA_v40"
30#include "SquareWellStruct_v40"
31#include "StickyHardSphereStruct_v40"
32#include "Two_Yukawa_v40"
33
34Proc PlotFuzzySphere_HS(num,qmin,qmax)
35        Variable num=128,qmin=0.001,qmax=0.7
36        Prompt num "Enter number of data points for model: "
37        Prompt qmin "Enter minimum q-value (A^-1) for model: "
38        Prompt qmax "Enter maximum q-value (A^-1) for model: "
39       
40        Make/O/D/N=(num) xwave_fuzz_HS,ywave_fuzz_HS
41        xwave_fuzz_HS = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) )
42        Make/O/D coef_fuzz_HS = {0.01,60,0.2,10,1e-6,3e-6,1,50,0.001}
43        make/O/T parameters_fuzz_HS = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","bkg (cm-1 sr-1)"}
44        Edit parameters_fuzz_HS,coef_fuzz_HS
45       
46        Variable/G root:g_fuzz_HS
47        g_fuzz_HS := FuzzySphere_HS(coef_fuzz_HS,ywave_fuzz_HS,xwave_fuzz_HS)
48        Display ywave_fuzz_HS vs xwave_fuzz_HS
49        ModifyGraph log=1,marker=29,msize=2,mode=4
50        Label bottom "q (A\\S-1\\M)"
51        Label left "Intensity (cm\\S-1\\M)"
52        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
53       
54        AddModelToStrings("FuzzySphere_HS","coef_fuzz_HS","parameters_fuzz_HS","fuzz_HS")
55End
56
57// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
58Proc PlotSmearedFuzzySphere_HS(str)                                                             
59        String str
60        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
61       
62        // if any of the resolution waves are missing => abort
63        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
64                Abort
65        endif
66       
67        SetDataFolder $("root:"+str)
68       
69        // Setup parameter table for model function
70        Make/O/D smear_coef_fuzz_HS = {0.01,60,0.2,10,1e-6,3e-6,1,50,0.001}                                     
71        make/o/t smear_parameters_fuzz_HS = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","bkg (cm-1 sr-1)"}     
72        Edit smear_parameters_fuzz_HS,smear_coef_fuzz_HS                                       
73       
74        // output smeared intensity wave, dimensions are identical to experimental QSIG values
75        // make extra copy of experimental q-values for easy plotting
76        Duplicate/O $(str+"_q") smeared_fuzz_HS,smeared_qvals                           
77        SetScale d,0,0,"1/cm",smeared_fuzz_HS                                                   
78                                       
79        Variable/G gs_fuzz_HS=0
80        gs_fuzz_HS := fSmearedFuzzySphere_HS(smear_coef_fuzz_HS,smeared_fuzz_HS,smeared_qvals)  //this wrapper fills the STRUCT
81       
82        Display smeared_fuzz_HS vs smeared_qvals                                                                       
83        ModifyGraph log=1,marker=29,msize=2,mode=4
84        Label bottom "q (A\\S-1\\M)"
85        Label left "Intensity (cm\\S-1\\M)"
86        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
87       
88        SetDataFolder root:
89        AddModelToStrings("SmearedFuzzySphere_HS","smear_coef_fuzz_HS","smear_parameters_fuzz_HS","fuzz_HS")
90End
91
92
93
94Function FuzzySphere_HS(w,yw,xw) : FitFunc
95        Wave w,yw,xw
96       
97        Variable inten
98       
99        //setup form factor coefficient wave
100        Make/O/D/N=9 form_fuzz_HS
101        form_fuzz_HS[0] = w[0]          // send the real volume fraction in here, so the scaling is done correctly
102        form_fuzz_HS[1] = w[1]
103        form_fuzz_HS[2] = w[2]
104        form_fuzz_HS[3] = w[3]
105        form_fuzz_HS[4] = w[4]
106        form_fuzz_HS[5] = w[5]
107        form_fuzz_HS[6] = w[6]                  // w[6] is  the Lorentzian scale
108        form_fuzz_HS[7] = w[7]
109        form_fuzz_HS[8] = 0
110       
111        //calculate the diameter of the effective one-component sphere
112        Variable pd,diam,Vpoly,Ravg
113        pd = w[2]
114        Ravg = w[1]
115       
116        Vpoly = (4*pi/3*Ravg^3)*(1+3*pd^2)
117        diam = (6*Vpoly/pi)^(1/3)
118       
119       
120        //setup structure factor coefficient wave
121        Make/O/D/N=2 struct_fuzz_HS
122        struct_fuzz_HS[0] = diam/2
123        struct_fuzz_HS[1] = w[0]
124       
125        //calculate each and combine
126        Duplicate/O xw tmp_fuzz_HS_PQ,tmp_fuzz_HS_SQ
127        FuzzySpheres(form_fuzz_HS,tmp_fuzz_HS_PQ,xw)
128
129        HardSphereStruct(struct_fuzz_HS,tmp_fuzz_HS_SQ,xw)
130        yw = tmp_fuzz_HS_PQ * tmp_fuzz_HS_SQ
131       
132//      yw *= w[0]              // scaling is done in FuzzySpheres
133        yw += w[8]
134       
135        //cleanup waves
136//      Killwaves/Z form_fuzz_HS,struct_fuzz_HS
137       
138        return (0)
139End
140
141/////////////////////////////////////////
142Proc PlotFuzzySphere_SW(num,qmin,qmax)
143        Variable num=128,qmin=0.001,qmax=0.7
144        Prompt num "Enter number of data points for model: "
145        Prompt qmin "Enter minimum q-value (A^-1) for model: "
146        Prompt qmax "Enter maximum q-value (A^-1) for model: "
147       
148        Make/O/D/N=(num) xwave_fuzz_SW,ywave_fuzz_SW
149        xwave_fuzz_SW = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) )
150        Make/O/D coef_fuzz_SW = {0.01,60,0.2,10,1e-6,3e-6,1,50,1.0,1.2,0.001}
151        make/O/T parameters_fuzz_SW = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","well depth (kT)","well width (diam.)","bkg (cm-1 sr-1)"}
152        Edit parameters_fuzz_SW,coef_fuzz_SW
153       
154        Variable/G root:g_fuzz_SW
155        g_fuzz_SW := FuzzySphere_SW(coef_fuzz_SW,ywave_fuzz_SW,xwave_fuzz_SW)
156        Display ywave_fuzz_SW vs xwave_fuzz_SW
157        ModifyGraph log=1,marker=29,msize=2,mode=4
158        Label bottom "q (A\\S-1\\M)"
159        Label left "Intensity (cm\\S-1\\M)"
160        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
161       
162        AddModelToStrings("FuzzySphere_SW","coef_fuzz_SW","parameters_fuzz_SW","fuzz_SW")
163End
164
165// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
166Proc PlotSmearedFuzzySphere_SW(str)                                                             
167        String str
168        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
169       
170        // if any of the resolution waves are missing => abort
171        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
172                Abort
173        endif
174       
175        SetDataFolder $("root:"+str)
176       
177        // Setup parameter table for model function
178        Make/O/D smear_coef_fuzz_SW = {0.01,60,0.2,10,1e-6,3e-6,1,50,1.0,1.2,0.001}                                     
179        make/o/t smear_parameters_fuzz_SW = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","well depth (kT)","well width (diam.)","bkg (cm-1 sr-1)"}       
180        Edit smear_parameters_fuzz_SW,smear_coef_fuzz_SW                                       
181       
182        // output smeared intensity wave, dimensions are identical to experimental QSIG values
183        // make extra copy of experimental q-values for easy plotting
184        Duplicate/O $(str+"_q") smeared_fuzz_SW,smeared_qvals                           
185        SetScale d,0,0,"1/cm",smeared_fuzz_SW                                                   
186                                       
187        Variable/G gs_fuzz_SW=0
188        gs_fuzz_SW := fSmearedFuzzySphere_SW(smear_coef_fuzz_SW,smeared_fuzz_SW,smeared_qvals)  //this wrapper fills the STRUCT
189       
190        Display smeared_fuzz_SW vs smeared_qvals                                                                       
191        ModifyGraph log=1,marker=29,msize=2,mode=4
192        Label bottom "q (A\\S-1\\M)"
193        Label left "Intensity (cm\\S-1\\M)"
194        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
195       
196        SetDataFolder root:
197        AddModelToStrings("SmearedFuzzySphere_SW","smear_coef_fuzz_SW","smear_parameters_fuzz_SW","fuzz_SW")
198End
199       
200
201Function FuzzySphere_SW(w,yw,xw) : FitFunc
202        Wave w,yw,xw
203       
204        Variable inten
205       
206        //setup form factor coefficient wave
207        Make/O/D/N=9 form_fuzz_SW
208        form_fuzz_SW[0] = w[0]
209        form_fuzz_SW[1] = w[1]
210        form_fuzz_SW[2] = w[2]
211        form_fuzz_SW[3] = w[3]
212        form_fuzz_SW[4] = w[4]
213        form_fuzz_SW[5] = w[5]
214        form_fuzz_SW[6] = w[6]
215        form_fuzz_SW[7] = w[7]
216        form_fuzz_SW[8] = 0
217       
218        //calculate the diameter of the effective one-component sphere
219        Variable pd,diam,Vpoly,Ravg
220        pd = w[2]
221        Ravg = w[1]
222       
223        Vpoly = (4*pi/3*Ravg^3)*(1+3*pd^2)
224        diam = (6*Vpoly/pi)^(1/3)
225       
226        //setup structure factor coefficient wave
227        Make/O/D/N=4 struct_fuzz_SW
228        struct_fuzz_SW[0] = diam/2
229        struct_fuzz_SW[1] = w[0]
230        struct_fuzz_SW[2] = w[8]
231        struct_fuzz_SW[3] = w[9]
232       
233        //calculate each and combine
234        Duplicate/O xw tmp_fuzz_SW_PQ,tmp_fuzz_SW_SQ
235        FuzzySpheres(form_fuzz_SW,tmp_fuzz_SW_PQ,xw)
236        SquareWellStruct(struct_fuzz_SW,tmp_fuzz_SW_SQ,xw)
237        yw = tmp_fuzz_SW_PQ * tmp_fuzz_SW_SQ
238       
239//      yw *= w[0]              // scaling is done in FuzzySpheres
240        yw += w[10]
241       
242        //cleanup waves
243//      Killwaves/Z form_fuzz_SW,struct_fuzz_SW
244       
245        return (0)
246End
247
248
249/////////////////////////////////////////
250Proc PlotFuzzySphere_SC(num,qmin,qmax)
251        Variable num=256,qmin=0.001,qmax=0.7
252        Prompt num "Enter number of data points for model: "
253        Prompt qmin "Enter minimum q-value (A^-1) for model: "
254        Prompt qmax "Enter maximum q-value (A^-1) for model: "
255       
256        if(!DataFolderExists(":HayPenMSA"))
257                NewDataFolder :HayPenMSA
258        endif
259        Make/O/D/N=17 :HayPenMSA:gMSAWave
260
261        Make/O/D/N=(num) xwave_fuzz_SC,ywave_fuzz_SC
262        xwave_fuzz_SC = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) )
263        Make/O/D coef_fuzz_SC = {0.01,60,0.2,10,1e-6,3e-6,1,50,20,0,298,78,0.001}
264        make/O/T parameters_fuzz_SC = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","charge","movalent salt(M)","Temperature (K)","dielectric const","bkg (cm-1 sr-1)"}
265        Edit parameters_fuzz_SC,coef_fuzz_SC
266       
267        Variable/G root:g_fuzz_SC
268        g_fuzz_SC := FuzzySphere_SC(coef_fuzz_SC,ywave_fuzz_SC,xwave_fuzz_SC)
269        Display ywave_fuzz_SC vs xwave_fuzz_SC
270        ModifyGraph log=1,marker=29,msize=2,mode=4
271        Label bottom "q (A\\S-1\\M)"
272        Label left "Intensity (cm\\S-1\\M)"
273        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
274       
275        AddModelToStrings("FuzzySphere_SC","coef_fuzz_SC","parameters_fuzz_SC","fuzz_SC")
276End
277
278// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
279Proc PlotSmearedFuzzySphere_SC(str)                                                             
280        String str
281        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
282       
283        // if any of the resolution waves are missing => abort
284        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
285                Abort
286        endif
287       
288        SetDataFolder $("root:"+str)
289       
290        if(!DataFolderExists(":HayPenMSA"))
291                NewDataFolder :HayPenMSA
292        endif
293        Make/O/D/N=17 :HayPenMSA:gMSAWave
294       
295        // Setup parameter table for model function
296        Make/O/D smear_coef_fuzz_SC = {0.01,60,0.2,10,1e-6,3e-6,1,50,20,0,298,78,0.001}                                 
297        make/o/t smear_parameters_fuzz_SC = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","charge","movalent salt(M)","Temperature (K)","dielectric const","bkg (cm-1 sr-1)"}     
298        Edit smear_parameters_fuzz_SC,smear_coef_fuzz_SC                                       
299       
300        // output smeared intensity wave, dimensions are identical to experimental QSIG values
301        // make extra copy of experimental q-values for easy plotting
302        Duplicate/O $(str+"_q") smeared_fuzz_SC,smeared_qvals                           
303        SetScale d,0,0,"1/cm",smeared_fuzz_SC                                                   
304                                       
305        Variable/G gs_fuzz_SC=0
306        gs_fuzz_SC := fSmearedFuzzySphere_SC(smear_coef_fuzz_SC,smeared_fuzz_SC,smeared_qvals)  //this wrapper fills the STRUCT
307       
308        Display smeared_fuzz_SC vs smeared_qvals                                                                       
309        ModifyGraph log=1,marker=29,msize=2,mode=4
310        Label bottom "q (A\\S-1\\M)"
311        Label left "Intensity (cm\\S-1\\M)"
312        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
313       
314        SetDataFolder root:
315        AddModelToStrings("SmearedFuzzySphere_SC","smear_coef_fuzz_SC","smear_parameters_fuzz_SC","fuzz_SC")
316End
317
318
319Function FuzzySphere_SC(w,yw,xw) : FitFunc
320        Wave w,yw,xw
321       
322        Variable inten
323       
324        //setup form factor coefficient wave
325        Make/O/D/N=9 form_fuzz_SC
326        form_fuzz_SC[0] = w[0]
327        form_fuzz_SC[1] = w[1]
328        form_fuzz_SC[2] = w[2]
329        form_fuzz_SC[3] = w[3]
330        form_fuzz_SC[4] = w[4]
331        form_fuzz_SC[5] = w[5]
332        form_fuzz_SC[6] = w[6]
333        form_fuzz_SC[7] = w[7]
334        form_fuzz_SC[8] = 0
335       
336        //calculate the diameter of the effective one-component sphere
337        Variable pd,diam,Vpoly,Ravg
338        pd = w[2]
339        Ravg = w[1]
340       
341        Vpoly = (4*pi/3*Ravg^3)*(1+3*pd^2)
342        diam = (6*Vpoly/pi)^(1/3)
343       
344        //setup structure factor coefficient wave
345        Make/O/D/N=6 struct_fuzz_SC
346        struct_fuzz_SC[0] = diam
347        struct_fuzz_SC[1] = w[8]
348        struct_fuzz_SC[2] = w[0]
349        struct_fuzz_SC[3] = w[10]
350        struct_fuzz_SC[4] = w[9]
351        struct_fuzz_SC[5] = w[11]
352       
353        //calculate each and combine
354        Duplicate/O xw tmp_fuzz_SC_PQ,tmp_fuzz_SC_SQ
355        FuzzySpheres(form_fuzz_SC,tmp_fuzz_SC_PQ,xw)
356        HayterPenfoldMSA(struct_fuzz_SC,tmp_fuzz_SC_SQ,xw)
357        yw = tmp_fuzz_SC_PQ * tmp_fuzz_SC_SQ
358       
359//      yw *= w[0]              // scaling is done in FuzzySpheres
360        yw += w[12]
361       
362        //cleanup waves
363//      Killwaves/Z form_fuzz_SC,struct_fuzz_SC
364       
365        return (0)
366End
367
368/////////////////////////////////////////
369Proc PlotFuzzySphere_SHS(num,qmin,qmax)
370        Variable num=256,qmin=0.001,qmax=0.7
371        Prompt num "Enter number of data points for model: "
372        Prompt qmin "Enter minimum q-value (A^-1) for model: "
373        Prompt qmax "Enter maximum q-value (A^-1) for model: "
374       
375        Make/O/D/N=(num) xwave_fuzz_SHS,ywave_fuzz_SHS
376        xwave_fuzz_SHS = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) )
377        Make/O/D coef_fuzz_SHS = {0.01,60,0.2,10,1e-6,3e-6,1,50,0.05,0.2,0.001}
378        make/O/T parameters_fuzz_SHS = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","perturbation parameter (0.1)","stickiness, tau","bkg (cm-1 sr-1)"}
379        Edit parameters_fuzz_SHS,coef_fuzz_SHS
380       
381        Variable/G root:g_fuzz_SHS
382        g_fuzz_SHS := FuzzySphere_SHS(coef_fuzz_SHS,ywave_fuzz_SHS,xwave_fuzz_SHS)
383        Display ywave_fuzz_SHS vs xwave_fuzz_SHS
384        ModifyGraph log=1,marker=29,msize=2,mode=4
385        Label bottom "q (A\\S-1\\M)"
386        Label left "Intensity (cm\\S-1\\M)"
387        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
388       
389        AddModelToStrings("FuzzySphere_SHS","coef_fuzz_SHS","parameters_fuzz_SHS","fuzz_SHS")
390End
391
392// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
393Proc PlotSmearedFuzzySphere_SHS(str)                                                           
394        String str
395        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
396       
397        // if any of the resolution waves are missing => abort
398        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
399                Abort
400        endif
401       
402        SetDataFolder $("root:"+str)
403       
404        // Setup parameter table for model function
405        Make/O/D smear_coef_fuzz_SHS = {0.01,60,0.2,10,1e-6,3e-6,1,50,0.05,0.2,0.001}                                   
406        make/o/t smear_parameters_fuzz_SHS = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","perturbation parameter (0.1)","stickiness, tau","bkg (cm-1 sr-1)"}   
407        Edit smear_parameters_fuzz_SHS,smear_coef_fuzz_SHS                                     
408       
409        // output smeared intensity wave, dimensions are identical to experimental QSIG values
410        // make extra copy of experimental q-values for easy plotting
411        Duplicate/O $(str+"_q") smeared_fuzz_SHS,smeared_qvals                         
412        SetScale d,0,0,"1/cm",smeared_fuzz_SHS                                                 
413                                       
414        Variable/G gs_fuzz_SHS=0
415        gs_fuzz_SHS := fSmearedFuzzySphere_SHS(smear_coef_fuzz_SHS,smeared_fuzz_SHS,smeared_qvals)      //this wrapper fills the STRUCT
416       
417        Display smeared_fuzz_SHS vs smeared_qvals                                                                       
418        ModifyGraph log=1,marker=29,msize=2,mode=4
419        Label bottom "q (A\\S-1\\M)"
420        Label left "Intensity (cm\\S-1\\M)"
421        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
422       
423        SetDataFolder root:
424        AddModelToStrings("SmearedFuzzySphere_SHS","smear_coef_fuzz_SHS","smear_parameters_fuzz_SHS","fuzz_SHS")
425End
426       
427
428Function FuzzySphere_SHS(w,yw,xw) : FitFunc
429        Wave w,yw,xw
430       
431        Variable inten
432       
433        //setup form factor coefficient wave
434        Make/O/D/N=9 form_fuzz_SHS
435        form_fuzz_SHS[0] = w[0]
436        form_fuzz_SHS[1] = w[1]
437        form_fuzz_SHS[2] = w[2]
438        form_fuzz_SHS[3] = w[3]
439        form_fuzz_SHS[4] = w[4]
440        form_fuzz_SHS[5] = w[5]
441        form_fuzz_SHS[6] = w[6]
442        form_fuzz_SHS[7] = w[7]
443        form_fuzz_SHS[8] = 0
444       
445        //calculate the diameter of the effective one-component sphere
446        Variable pd,diam,Vpoly,Ravg
447        pd = w[2]
448        Ravg = w[1]
449       
450        Vpoly = (4*pi/3*Ravg^3)*(1+3*pd^2)
451        diam = (6*Vpoly/pi)^(1/3)
452       
453        //setup structure factor coefficient wave
454        Make/O/D/N=4 struct_fuzz_SHS
455        struct_fuzz_SHS[0] = diam/2
456        struct_fuzz_SHS[1] = w[0]
457        struct_fuzz_SHS[2] = w[8]
458        struct_fuzz_SHS[3] = w[9]
459       
460        //calculate each and combine
461        Duplicate/O xw tmp_fuzz_SHS_PQ,tmp_fuzz_SHS_SQ
462        FuzzySpheres(form_fuzz_SHS,tmp_fuzz_SHS_PQ,xw)
463        StickyHS_Struct(struct_fuzz_SHS,tmp_fuzz_SHS_SQ,xw)
464        yw = tmp_fuzz_SHS_PQ * tmp_fuzz_SHS_SQ
465       
466//      yw *= w[0]              // scaling is done in FuzzySpheres
467        yw += w[10]
468       
469        //cleanup waves
470//      Killwaves/Z form_fuzz_SHS,struct_fuzz_SHS
471       
472        return (0)
473End
474
475//two yukawa
476Proc PlotFuzzySphere_2Y(num,qmin,qmax)
477        Variable num=128,qmin=0.001,qmax=0.7
478        Prompt num "Enter number of data points for model: "
479        Prompt qmin "Enter minimum q-value (A^-1) for model: "
480        Prompt qmax "Enter maximum q-value (A^-1) for model: "
481       
482        Make/O/D/N=(num) xwave_fuzz_2Y,ywave_fuzz_2Y
483        xwave_fuzz_2Y = alog( log(qmin) + x*((log(qmax)-log(qmin))/num) )
484        Make/O/D coef_fuzz_2Y = {0.01,60,0.2,10,1e-6,3e-6,1,50,6,10,-1,2,0.001}
485        make/O/T parameters_fuzz_2Y = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","scale, K1","charge, Z1","scale, K2","charge, Z2","bkg (cm-1 sr-1)"}
486        Edit parameters_fuzz_2Y,coef_fuzz_2Y
487       
488        Variable/G root:g_fuzz_2Y
489        g_fuzz_2Y := FuzzySphere_2Y(coef_fuzz_2Y,ywave_fuzz_2Y,xwave_fuzz_2Y)
490        Display ywave_fuzz_2Y vs xwave_fuzz_2Y
491        ModifyGraph log=1,marker=29,msize=2,mode=4
492        Label bottom "q (A\\S-1\\M)"
493        Label left "Intensity (cm\\S-1\\M)"
494        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
495       
496        AddModelToStrings("FuzzySphere_2Y","coef_fuzz_2Y","parameters_fuzz_2Y","fuzz_2Y")
497End
498
499// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
500Proc PlotSmearedFuzzySphere_2Y(str)                                                             
501        String str
502        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
503       
504        // if any of the resolution waves are missing => abort
505        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
506                Abort
507        endif
508       
509        SetDataFolder $("root:"+str)
510       
511        // Setup parameter table for model function
512        Make/O/D smear_coef_fuzz_2Y = {0.01,60,0.2,10,1e-6,3e-6,1,50,6,10,-1,2,0.001}                                   
513        make/o/t smear_parameters_fuzz_2Y = {"Volume Fraction (scale)","mean radius (A)","polydisp (sig/avg)","interface thickness (A)","SLD sphere (A-2)","SLD solvent (A-2)","Lorentz Scale","Lorentz length","scale, K1","charge, Z1","scale, K2","charge, Z2","bkg (cm-1 sr-1)"}   
514        Edit smear_parameters_fuzz_2Y,smear_coef_fuzz_2Y                                       
515       
516        // output smeared intensity wave, dimensions are identical to experimental QSIG values
517        // make extra copy of experimental q-values for easy plotting
518        Duplicate/O $(str+"_q") smeared_fuzz_2Y,smeared_qvals                           
519        SetScale d,0,0,"1/cm",smeared_fuzz_2Y                                                   
520                                       
521        Variable/G gs_fuzz_2Y=0
522        gs_fuzz_2Y := fSmearedFuzzySphere_2Y(smear_coef_fuzz_2Y,smeared_fuzz_2Y,smeared_qvals)  //this wrapper fills the STRUCT
523       
524        Display smeared_fuzz_2Y vs smeared_qvals                                                                       
525        ModifyGraph log=1,marker=29,msize=2,mode=4
526        Label bottom "q (A\\S-1\\M)"
527        Label left "Intensity (cm\\S-1\\M)"
528        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
529       
530        SetDataFolder root:
531        AddModelToStrings("SmearedFuzzySphere_2Y","smear_coef_fuzz_2Y","smear_parameters_fuzz_2Y","fuzz_2Y")
532End
533
534
535
536Function FuzzySphere_2Y(w,yw,xw) : FitFunc
537        Wave w,yw,xw
538       
539        Variable inten
540       
541        //setup form factor coefficient wave
542        Make/O/D/N=9 form_fuzz_2Y
543        form_fuzz_2Y[0] = w[0]          // send the real volume fraction in here, so the scaling is done correctly
544        form_fuzz_2Y[1] = w[1]
545        form_fuzz_2Y[2] = w[2]
546        form_fuzz_2Y[3] = w[3]
547        form_fuzz_2Y[4] = w[4]
548        form_fuzz_2Y[5] = w[5]
549        form_fuzz_2Y[6] = w[6]                  // w[6] is  the Lorentzian scale
550        form_fuzz_2Y[7] = w[7]
551        form_fuzz_2Y[8] = 0
552       
553        //calculate the diameter of the effective one-component sphere
554        Variable pd,diam,Vpoly,Ravg
555        pd = w[2]
556        Ravg = w[1]
557       
558        Vpoly = (4*pi/3*Ravg^3)*(1+3*pd^2)
559        diam = (6*Vpoly/pi)^(1/3)
560       
561       
562        //setup structure factor coefficient wave
563        Make/O/D/N=6 struct_fuzz_2Y
564        struct_fuzz_2Y[0] = w[0]
565        struct_fuzz_2Y[1] = diam/2
566        struct_fuzz_2Y[2] = w[8]
567        struct_fuzz_2Y[3] = w[9]
568        struct_fuzz_2Y[4] = w[10]
569        struct_fuzz_2Y[5] = w[11]
570       
571        //calculate each and combine
572        Duplicate/O xw tmp_fuzz_2Y_PQ,tmp_fuzz_2Y_SQ
573        FuzzySpheres(form_fuzz_2Y,tmp_fuzz_2Y_PQ,xw)
574
575        TwoYukawa(struct_fuzz_2Y,tmp_fuzz_2Y_SQ,xw)
576        yw = tmp_fuzz_2Y_PQ * tmp_fuzz_2Y_SQ
577       
578//      yw *= w[0]              // scaling is done in FuzzySpheres
579        yw += w[12]
580       
581        //cleanup waves
582//      Killwaves/Z form_fuzz_2Y,struct_fuzz_2Y
583       
584        return (0)
585End
586
587
588// this is all there is to the smeared calculation!
589Function SmearedFuzzySphere_HS(s) : FitFunc
590        Struct ResSmearAAOStruct &s
591
592//      the name of your unsmeared model (AAO) is the first argument
593        Smear_Model_20(FuzzySphere_HS,s.coefW,s.xW,s.yW,s.resW)
594
595        return(0)
596End
597
598// this is all there is to the smeared calculation!
599Function SmearedFuzzySphere_SW(s) : FitFunc
600        Struct ResSmearAAOStruct &s
601
602//      the name of your unsmeared model (AAO) is the first argument
603        Smear_Model_20(FuzzySphere_SW,s.coefW,s.xW,s.yW,s.resW)
604
605        return(0)
606End
607
608// this is all there is to the smeared calculation!
609Function SmearedFuzzySphere_SC(s) : FitFunc
610        Struct ResSmearAAOStruct &s
611
612//      the name of your unsmeared model (AAO) is the first argument
613        Smear_Model_20(FuzzySphere_SC,s.coefW,s.xW,s.yW,s.resW)
614
615        return(0)
616End
617
618// this is all there is to the smeared calculation!
619Function SmearedFuzzySphere_SHS(s) : FitFunc
620        Struct ResSmearAAOStruct &s
621
622//      the name of your unsmeared model (AAO) is the first argument
623        Smear_Model_20(FuzzySphere_SHS,s.coefW,s.xW,s.yW,s.resW)
624
625        return(0)
626End
627
628// this is all there is to the smeared calculation!
629Function SmearedFuzzySphere_2Y(s) : FitFunc
630        Struct ResSmearAAOStruct &s
631
632//      the name of your unsmeared model (AAO) is the first argument
633        Smear_Model_20(FuzzySphere_2Y,s.coefW,s.xW,s.yW,s.resW)
634
635        return(0)
636End
637
638//wrapper to calculate the smeared model as an AAO-Struct
639// fills the struct and calls the ususal function with the STRUCT parameter
640//
641// used only for the dependency, not for fitting
642//
643Function fSmearedFuzzySphere_HS(coefW,yW,xW)
644        Wave coefW,yW,xW
645       
646        String str = getWavesDataFolder(yW,0)
647        String DF="root:"+str+":"
648       
649        WAVE resW = $(DF+str+"_res")
650       
651        STRUCT ResSmearAAOStruct fs
652        WAVE fs.coefW = coefW   
653        WAVE fs.yW = yW
654        WAVE fs.xW = xW
655        WAVE fs.resW = resW
656       
657        Variable err
658        err = SmearedFuzzySphere_HS(fs)
659       
660        return (0)
661End
662
663//wrapper to calculate the smeared model as an AAO-Struct
664// fills the struct and calls the ususal function with the STRUCT parameter
665//
666// used only for the dependency, not for fitting
667//
668Function fSmearedFuzzySphere_SW(coefW,yW,xW)
669        Wave coefW,yW,xW
670       
671        String str = getWavesDataFolder(yW,0)
672        String DF="root:"+str+":"
673       
674        WAVE resW = $(DF+str+"_res")
675       
676        STRUCT ResSmearAAOStruct fs
677        WAVE fs.coefW = coefW   
678        WAVE fs.yW = yW
679        WAVE fs.xW = xW
680        WAVE fs.resW = resW
681       
682        Variable err
683        err = SmearedFuzzySphere_SW(fs)
684       
685        return (0)
686End
687
688//wrapper to calculate the smeared model as an AAO-Struct
689// fills the struct and calls the ususal function with the STRUCT parameter
690//
691// used only for the dependency, not for fitting
692//
693Function fSmearedFuzzySphere_SC(coefW,yW,xW)
694        Wave coefW,yW,xW
695       
696        String str = getWavesDataFolder(yW,0)
697        String DF="root:"+str+":"
698       
699        WAVE resW = $(DF+str+"_res")
700       
701        STRUCT ResSmearAAOStruct fs
702        WAVE fs.coefW = coefW   
703        WAVE fs.yW = yW
704        WAVE fs.xW = xW
705        WAVE fs.resW = resW
706       
707        Variable err
708        err = SmearedFuzzySphere_SC(fs)
709       
710        return (0)
711End
712
713//wrapper to calculate the smeared model as an AAO-Struct
714// fills the struct and calls the ususal function with the STRUCT parameter
715//
716// used only for the dependency, not for fitting
717//
718Function fSmearedFuzzySphere_SHS(coefW,yW,xW)
719        Wave coefW,yW,xW
720       
721        String str = getWavesDataFolder(yW,0)
722        String DF="root:"+str+":"
723       
724        WAVE resW = $(DF+str+"_res")
725       
726        STRUCT ResSmearAAOStruct fs
727        WAVE fs.coefW = coefW   
728        WAVE fs.yW = yW
729        WAVE fs.xW = xW
730        WAVE fs.resW = resW
731       
732        Variable err
733        err = SmearedFuzzySphere_SHS(fs)
734       
735        return (0)
736End
737
738//wrapper to calculate the smeared model as an AAO-Struct
739// fills the struct and calls the ususal function with the STRUCT parameter
740//
741// used only for the dependency, not for fitting
742//
743Function fSmearedFuzzySphere_2Y(coefW,yW,xW)
744        Wave coefW,yW,xW
745       
746        String str = getWavesDataFolder(yW,0)
747        String DF="root:"+str+":"
748       
749        WAVE resW = $(DF+str+"_res")
750       
751        STRUCT ResSmearAAOStruct fs
752        WAVE fs.coefW = coefW   
753        WAVE fs.yW = yW
754        WAVE fs.xW = xW
755        WAVE fs.resW = resW
756       
757        Variable err
758        err = SmearedFuzzySphere_2Y(fs)
759       
760        return (0)
761End
Note: See TracBrowser for help on using the repository browser.