source: sans/Dev/trunk/NCNR_User_Procedures/Analysis/Models/UniformEllipsoid_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: 20.9 KB
Line 
1#pragma rtGlobals=1             // Use modern global access method.
2#pragma IgorVersion=6.1
3
4// be sure to include all the necessary files...
5
6#include "EffectiveDiameter_v40"
7#include "UniformEllipsoid_v40"
8
9#include "HardSphereStruct_v40"
10#include "HPMSA_v40"
11#include "SquareWellStruct_v40"
12#include "StickyHardSphereStruct_v40"
13#include "Two_Yukawa_v40"
14
15Proc PlotEllipsoid_HS(num,qmin,qmax)
16        Variable num=128,qmin=0.001,qmax=0.7
17        Prompt num "Enter number of data points for model: "
18        Prompt qmin "Enter minimum q-value (A^-1) for model: "
19        Prompt qmax "Enter maximum q-value (A^-1) for model: "
20       
21        Make/O/D/n=(num) xwave_EOR_HS,ywave_EOR_HS
22        xwave_EOR_HS =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
23        Make/O/D coef_EOR_HS = {0.01,20.,400,1e-6,6.3e-6,0.01}
24        make/o/t parameters_EOR_HS = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","incoh. bkg (cm^-1)"}
25        Edit parameters_EOR_HS,coef_EOR_HS
26       
27        Variable/G root:g_EOR_HS
28        g_EOR_HS := Ellipsoid_HS(coef_EOR_HS,ywave_EOR_HS,xwave_EOR_HS)
29        Display ywave_EOR_HS vs xwave_EOR_HS
30        ModifyGraph log=1,marker=29,msize=2,mode=4
31        Label bottom "q (A\\S-1\\M)"
32        Label left "Intensity (cm\\S-1\\M)"
33        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
34       
35        AddModelToStrings("Ellipsoid_HS","coef_EOR_HS","parameters_EOR_HS","EOR_HS")
36End
37
38// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
39Proc PlotSmearedEllipsoid_HS(str)                                                               
40        String str
41        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
42       
43        // if any of the resolution waves are missing => abort
44        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
45                Abort
46        endif
47       
48        SetDataFolder $("root:"+str)
49       
50        // Setup parameter table for model function
51        Make/O/D smear_coef_EOR_HS = {0.01,20.,400,1e-6,6.3e-6,0.01}
52        make/o/t smear_parameters_EOR_HS = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","incoh. bkg (cm^-1)"}
53        Edit smear_parameters_EOR_HS,smear_coef_EOR_HS                                 
54       
55        // output smeared intensity wave, dimensions are identical to experimental QSIG values
56        // make extra copy of experimental q-values for easy plotting
57        Duplicate/O $(str+"_q") smeared_EOR_HS,smeared_qvals                           
58        SetScale d,0,0,"1/cm",smeared_EOR_HS                                                   
59                                       
60        Variable/G gs_EOR_HS=0
61        gs_EOR_HS := fSmearedEllipsoid_HS(smear_coef_EOR_HS,smeared_EOR_HS,smeared_qvals)       //this wrapper fills the STRUCT
62       
63        Display smeared_EOR_HS vs smeared_qvals                                                                 
64        ModifyGraph log=1,marker=29,msize=2,mode=4
65        Label bottom "q (A\\S-1\\M)"
66        Label left "Intensity (cm\\S-1\\M)"
67
68        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
69       
70        SetDataFolder root:
71        AddModelToStrings("SmearedEllipsoid_HS","smear_coef_EOR_HS","smear_parameters_EOR_HS","EOR_HS")
72End
73       
74
75//AAO function
76Function Ellipsoid_HS(w,yW,xW) : FitFunc
77        Wave w,yW,xW
78       
79        Variable inten,aa,bb
80        aa=w[1]
81        bb=w[2]
82       
83        //setup form factor coefficient wave
84        Make/O/D/N=6 form_EOR_HS
85        form_EOR_HS[0] = 1
86        form_EOR_HS[1] = w[1]
87        form_EOR_HS[2] = w[2]
88        form_EOR_HS[3] = w[3]
89        form_EOR_HS[4] = w[4]
90        form_EOR_HS[5] = 0
91       
92        //setup structure factor coefficient wave
93        Make/O/D/N=2 struct_EOR_HS
94        struct_EOR_HS[0] = 0.5*DiamEllip(aa,bb)
95        struct_EOR_HS[1] = w[0]
96       
97        //calculate each and combine
98        Duplicate/O xw, temp_EOR_HS_PQ,temp_EOR_HS_SQ
99        EllipsoidForm(form_EOR_HS,temp_EOR_HS_PQ,xW)
100        HardSphereStruct(struct_EOR_HS,temp_EOR_HS_SQ,xW)
101        yw = temp_EOR_HS_PQ * temp_EOR_HS_SQ
102        yw *= w[0]
103        yw += w[5]
104       
105        //cleanup waves
106//      Killwaves/Z form_EOR_HS,struct_EOR_HS
107       
108        return (0)
109End
110
111Proc PlotEllipsoid_SW(num,qmin,qmax)
112        Variable num=128,qmin=0.001,qmax=0.7
113        Prompt num "Enter number of data points for model: "
114        Prompt qmin "Enter minimum q-value (A^-1) for model: "
115        Prompt qmax "Enter maximum q-value (A^-1) for model: "
116       
117        Make/O/D/n=(num) xwave_EOR_SW,ywave_EOR_SW
118        xwave_EOR_SW =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
119        Make/O/D coef_EOR_SW = {0.01,20.,400,1e-6,6.3e-6,1.0,1.2,0.01}
120        make/o/t parameters_EOR_SW = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","well depth (kT)","well width (diam.)","incoh. bkg (cm^-1)"}
121        Edit parameters_EOR_SW,coef_EOR_SW
122       
123        Variable/G root:g_EOR_SW
124        g_EOR_SW := Ellipsoid_SW(coef_EOR_SW,ywave_EOR_SW,xwave_EOR_SW)
125        Display ywave_EOR_SW vs xwave_EOR_SW
126        ModifyGraph log=1,marker=29,msize=2,mode=4
127        Label bottom "q (A\\S-1\\M)"
128        Label left "Intensity (cm\\S-1\\M)"
129
130        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
131       
132        AddModelToStrings("Ellipsoid_SW","coef_EOR_SW","parameters_EOR_SW","EOR_SW")
133End
134
135// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
136Proc PlotSmearedEllipsoid_SW(str)                                                               
137        String str
138        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
139       
140        // if any of the resolution waves are missing => abort
141        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
142                Abort
143        endif
144       
145        SetDataFolder $("root:"+str)
146       
147        // Setup parameter table for model function
148        Make/O/D smear_coef_EOR_SW = {0.01,20.,400,1e-6,6.3e-6,1.0,1.2,0.01}
149        make/o/t smear_parameters_EOR_SW = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","well depth (kT)","well width (diam.)","incoh. bkg (cm^-1)"}
150        Edit smear_parameters_EOR_SW,smear_coef_EOR_SW                                 
151       
152        // output smeared intensity wave, dimensions are identical to experimental QSIG values
153        // make extra copy of experimental q-values for easy plotting
154        Duplicate/O $(str+"_q") smeared_EOR_SW,smeared_qvals                           
155        SetScale d,0,0,"1/cm",smeared_EOR_SW                                                   
156                                       
157        Variable/G gs_EOR_SW=0
158        gs_EOR_SW := fSmearedEllipsoid_SW(smear_coef_EOR_SW,smeared_EOR_SW,smeared_qvals)       //this wrapper fills the STRUCT
159       
160        Display smeared_EOR_SW vs smeared_qvals                                                                 
161        ModifyGraph log=1,marker=29,msize=2,mode=4
162        Label bottom "q (A\\S-1\\M)"
163        Label left "Intensity (cm\\S-1\\M)"
164
165        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
166       
167        SetDataFolder root:
168        AddModelToStrings("SmearedEllipsoid_SW","smear_coef_EOR_SW","smear_parameters_EOR_SW","EOR_SW")
169End
170       
171
172Function Ellipsoid_SW(w,yw,xw) : FitFunc
173        Wave w,yw,xw
174       
175        Variable inten,aa,bb
176        aa=w[1]
177        bb=w[2]
178       
179        //setup form factor coefficient wave
180        Make/O/D/N=6 form_EOR_SW
181        form_EOR_SW[0] = 1
182        form_EOR_SW[1] = w[1]
183        form_EOR_SW[2] = w[2]
184        form_EOR_SW[3] = w[3]
185        form_EOR_SW[4] = w[4]
186        form_EOR_SW[5] = 0
187       
188        //setup structure factor coefficient wave
189        Make/O/D/N=4 struct_EOR_SW
190        struct_EOR_SW[0] = 0.5*DiamEllip(aa,bb)
191        struct_EOR_SW[1] = w[0]
192        struct_EOR_SW[2] = w[5]
193        struct_EOR_SW[3] = w[6]
194       
195        //calculate each and combine
196        Duplicate/O xw, temp_EOR_SW_PQ,temp_EOR_SW_SQ
197        EllipsoidForm(form_EOR_SW,temp_EOR_SW_PQ,xw)
198        SquareWellStruct(struct_EOR_SW,temp_EOR_SW_SQ,xw)
199        yw = temp_EOR_SW_PQ * temp_EOR_SW_SQ
200        yw *= w[0]
201        yw += w[7]
202       
203        //cleanup waves
204//      Killwaves/Z form_EOR_SW,struct_EOR_SW
205       
206        return (0)
207End
208
209Proc PlotEllipsoid_SC(num,qmin,qmax)
210        Variable num=128,qmin=0.001,qmax=0.7
211        Prompt num "Enter number of data points for model: "
212        Prompt qmin "Enter minimum q-value (A^-1) for model: "
213        Prompt qmax "Enter maximum q-value (A^-1) for model: "
214       
215        if(!DataFolderExists(":HayPenMSA"))
216                NewDataFolder :HayPenMSA
217        endif
218        Make/O/D/N=17 :HayPenMSA:gMSAWave
219       
220        Make/O/D/n=(num) xwave_EOR_SC,ywave_EOR_SC
221        xwave_EOR_SC =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
222        Make/O/D coef_EOR_SC = {0.01,20.,400,1e-6,6.3e-6,20,0,298,78,0.01}
223        make/o/t parameters_EOR_SC = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","incoh. bkg (cm^-1)"}
224        Edit parameters_EOR_SC,coef_EOR_SC
225
226        Variable/G root:g_EOR_SC
227        g_EOR_SC := Ellipsoid_SC(coef_EOR_SC,ywave_EOR_SC,xwave_EOR_SC)
228        Display ywave_EOR_SC vs xwave_EOR_SC
229        ModifyGraph log=1,marker=29,msize=2,mode=4
230        Label bottom "q (A\\S-1\\M)"
231        Label left "Intensity (cm\\S-1\\M)"
232
233        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
234       
235        AddModelToStrings("Ellipsoid_SC","coef_EOR_SC","parameters_EOR_SC","EOR_SC")
236End
237
238// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
239Proc PlotSmearedEllipsoid_SC(str)                                                               
240        String str
241        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
242       
243        // if any of the resolution waves are missing => abort
244        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
245                Abort
246        endif
247       
248        SetDataFolder $("root:"+str)
249       
250        if(!DataFolderExists(":HayPenMSA"))
251                NewDataFolder :HayPenMSA
252        endif
253        Make/O/D/N=17 :HayPenMSA:gMSAWave
254       
255        // Setup parameter table for model function
256        Make/O/D smear_coef_EOR_SC = {0.01,20.,400,1e-6,6.3e-6,20,0,298,78,0.01}
257        make/o/t smear_parameters_EOR_SC = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","incoh. bkg (cm^-1)"}
258        Edit smear_parameters_EOR_SC,smear_coef_EOR_SC                                 
259       
260        // output smeared intensity wave, dimensions are identical to experimental QSIG values
261        // make extra copy of experimental q-values for easy plotting
262        Duplicate/O $(str+"_q") smeared_EOR_SC,smeared_qvals                           
263        SetScale d,0,0,"1/cm",smeared_EOR_SC                                                   
264                                       
265        Variable/G gs_EOR_SC=0
266        gs_EOR_SC := fSmearedEllipsoid_SC(smear_coef_EOR_SC,smeared_EOR_SC,smeared_qvals)       //this wrapper fills the STRUCT
267       
268        Display smeared_EOR_SC vs smeared_qvals                                                                 
269        ModifyGraph log=1,marker=29,msize=2,mode=4
270        Label bottom "q (A\\S-1\\M)"
271        Label left "Intensity (cm\\S-1\\M)"
272
273        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
274       
275        SetDataFolder root:
276        AddModelToStrings("SmearedEllipsoid_SC","smear_coef_EOR_SC","smear_parameters_EOR_SC","EOR_SC")
277End
278
279
280Function Ellipsoid_SC(w,yw,xw) : FitFunc
281        Wave w,yw,xw
282       
283        Variable inten,aa,bb
284        aa=w[1]
285        bb=w[2]
286       
287        //setup form factor coefficient wave
288        Make/O/D/N=6 form_EOR_SC
289        form_EOR_SC[0] = 1
290        form_EOR_SC[1] = w[1]
291        form_EOR_SC[2] = w[2]
292        form_EOR_SC[3] = w[3]
293        form_EOR_SC[4] = w[4]
294        form_EOR_SC[5] = 0
295       
296        //setup structure factor coefficient wave
297        Make/O/D/N=6 struct_EOR_SC
298        struct_EOR_SC[0] = DiamEllip(aa,bb)
299        struct_EOR_SC[1] = w[5]
300        struct_EOR_SC[2] = w[0]
301        struct_EOR_SC[3] = w[7]
302        struct_EOR_SC[4] = w[6]
303        struct_EOR_SC[5] = w[8]
304       
305        //calculate each and combine
306        Duplicate/O xw, temp_EOR_SC_PQ,temp_EOR_SC_SQ
307        EllipsoidForm(form_EOR_SC,temp_EOR_SC_PQ,xw)
308        HayterPenfoldMSA(struct_EOR_SC,temp_EOR_SC_SQ,xw)
309        yw = temp_EOR_SC_PQ * temp_EOR_SC_SQ
310        yw *= w[0]
311        yw += w[9]
312       
313        //cleanup waves
314//      Killwaves/Z form_EOR_SC,struct_EOR_SC
315       
316        return (0)
317End
318
319Proc PlotEllipsoid_SHS(num,qmin,qmax)
320        Variable num=128,qmin=0.001,qmax=0.7
321        Prompt num "Enter number of data points for model: "
322        Prompt qmin "Enter minimum q-value (A^-1) for model: "
323        Prompt qmax "Enter maximum q-value (A^-1) for model: "
324       
325        Make/O/D/n=(num) xwave_EOR_SHS,ywave_EOR_SHS
326        xwave_EOR_SHS =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
327        Make/O/D coef_EOR_SHS = {0.01,20.,400,1e-6,6.3e-6,0.05,0.2,0.01}
328        make/o/t parameters_EOR_SHS = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","perturbation parameter (0.1)","stickiness, tau","incoh. bkg (cm^-1)"}
329        Edit parameters_EOR_SHS,coef_EOR_SHS
330       
331        Variable/G root:g_EOR_SHS
332        g_EOR_SHS := Ellipsoid_SHS(coef_EOR_SHS,ywave_EOR_SHS,xwave_EOR_SHS)
333        Display ywave_EOR_SHS vs xwave_EOR_SHS
334        ModifyGraph log=1,marker=29,msize=2,mode=4
335        Label bottom "q (A\\S-1\\M)"
336        Label left "Intensity (cm\\S-1\\M)"
337
338        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
339       
340        AddModelToStrings("Ellipsoid_SHS","coef_EOR_SHS","parameters_EOR_SHS","EOR_SHS")
341End
342
343// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
344Proc PlotSmearedEllipsoid_SHS(str)                                                             
345        String str
346        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
347       
348        // if any of the resolution waves are missing => abort
349        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
350                Abort
351        endif
352       
353        SetDataFolder $("root:"+str)
354       
355        // Setup parameter table for model function
356        Make/O/D smear_coef_EOR_SHS = {0.01,20.,400,1e-6,6.3e-6,0.05,0.2,0.01}
357        make/o/t smear_parameters_EOR_SHS = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","perturbation parameter (0.1)","stickiness, tau","incoh. bkg (cm^-1)"}
358        Edit smear_parameters_EOR_SHS,smear_coef_EOR_SHS                                       
359       
360        // output smeared intensity wave, dimensions are identical to experimental QSIG values
361        // make extra copy of experimental q-values for easy plotting
362        Duplicate/O $(str+"_q") smeared_EOR_SHS,smeared_qvals                           
363        SetScale d,0,0,"1/cm",smeared_EOR_SHS                                                   
364                                       
365        Variable/G gs_EOR_SHS=0
366        gs_EOR_SHS := fSmearedEllipsoid_SHS(smear_coef_EOR_SHS,smeared_EOR_SHS,smeared_qvals)   //this wrapper fills the STRUCT
367       
368        Display smeared_EOR_SHS vs smeared_qvals                                                                       
369        ModifyGraph log=1,marker=29,msize=2,mode=4
370        Label bottom "q (A\\S-1\\M)"
371        Label left "Intensity (cm\\S-1\\M)"
372
373        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
374       
375        SetDataFolder root:
376        AddModelToStrings("SmearedEllipsoid_SHS","smear_coef_EOR_SHS","smear_parameters_EOR_SHS","EOR_SHS")
377End
378       
379
380Function Ellipsoid_SHS(w,yw,xw) : FitFunc
381        Wave w,yw,xw
382       
383        Variable inten,aa,bb
384        aa=w[1]
385        bb=w[2]
386       
387        //setup form factor coefficient wave
388        Make/O/D/N=6 form_EOR_SHS
389        form_EOR_SHS[0] = 1
390        form_EOR_SHS[1] = w[1]
391        form_EOR_SHS[2] = w[2]
392        form_EOR_SHS[3] = w[3]
393        form_EOR_SHS[4] = w[4]
394        form_EOR_SHS[5] = 0
395       
396        //setup structure factor coefficient wave
397        Make/O/D/N=4 struct_EOR_SHS
398        struct_EOR_SHS[0] = 0.5*DiamEllip(aa,bb)
399        struct_EOR_SHS[1] = w[0]
400        struct_EOR_SHS[2] = w[5]
401        struct_EOR_SHS[3] = w[6]
402       
403        //calculate each and combine
404        Duplicate/O xw, temp_EOR_SHS_PQ,temp_EOR_SHS_SQ
405        EllipsoidForm(form_EOR_SHS,temp_EOR_SHS_PQ,xw)
406        StickyHS_Struct(struct_EOR_SHS,temp_EOR_SHS_SQ,xw)
407        yw = temp_EOR_SHS_PQ *temp_EOR_SHS_SQ
408        yw *= w[0]
409        yw += w[7]
410       
411        //cleanup waves
412//      Killwaves/Z form_EOR_SHS,struct_EOR_SHS
413       
414        return (0)
415End
416
417//two yukawa
418Proc PlotEllipsoid_2Y(num,qmin,qmax)
419        Variable num=128,qmin=0.001,qmax=0.7
420        Prompt num "Enter number of data points for model: "
421        Prompt qmin "Enter minimum q-value (A^-1) for model: "
422        Prompt qmax "Enter maximum q-value (A^-1) for model: "
423       
424        Make/O/D/n=(num) xwave_EOR_2Y,ywave_EOR_2Y
425        xwave_EOR_2Y =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
426        Make/O/D coef_EOR_2Y = {0.01,20.,400,1e-6,6.3e-6,6,10,-1,2,0.01}
427        make/o/t parameters_EOR_2Y = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","scale, K1","charge, Z1","scale, K2","charge, Z2","incoh. bkg (cm^-1)"}
428        Edit parameters_EOR_2Y,coef_EOR_2Y
429       
430        Variable/G root:g_EOR_2Y
431        g_EOR_2Y := Ellipsoid_2Y(coef_EOR_2Y,ywave_EOR_2Y,xwave_EOR_2Y)
432        Display ywave_EOR_2Y vs xwave_EOR_2Y
433        ModifyGraph log=1,marker=29,msize=2,mode=4
434        Label bottom "q (A\\S-1\\M)"
435        Label left "Intensity (cm\\S-1\\M)"
436        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
437       
438        AddModelToStrings("Ellipsoid_2Y","coef_EOR_2Y","parameters_EOR_2Y","EOR_2Y")
439End
440
441// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
442Proc PlotSmearedEllipsoid_2Y(str)                                                               
443        String str
444        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
445       
446        // if any of the resolution waves are missing => abort
447        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
448                Abort
449        endif
450       
451        SetDataFolder $("root:"+str)
452       
453        // Setup parameter table for model function
454        Make/O/D smear_coef_EOR_2Y = {0.01,20.,400,1e-6,6.3e-6,6,10,-1,2,0.01}
455        make/o/t smear_parameters_EOR_2Y = {"volume fraction","R(a) rotation axis (A)","R(b) (A)","SLD ellipsoid (A^-2)","SLD solvent (A^-2)","scale, K1","charge, Z1","scale, K2","charge, Z2","incoh. bkg (cm^-1)"}
456        Edit smear_parameters_EOR_2Y,smear_coef_EOR_2Y                                 
457       
458        // output smeared intensity wave, dimensions are identical to experimental QSIG values
459        // make extra copy of experimental q-values for easy plotting
460        Duplicate/O $(str+"_q") smeared_EOR_2Y,smeared_qvals                           
461        SetScale d,0,0,"1/cm",smeared_EOR_2Y                                                   
462                                       
463        Variable/G gs_EOR_2Y=0
464        gs_EOR_2Y := fSmearedEllipsoid_2Y(smear_coef_EOR_2Y,smeared_EOR_2Y,smeared_qvals)       //this wrapper fills the STRUCT
465       
466        Display smeared_EOR_2Y vs smeared_qvals                                                                 
467        ModifyGraph log=1,marker=29,msize=2,mode=4
468        Label bottom "q (A\\S-1\\M)"
469        Label left "Intensity (cm\\S-1\\M)"
470
471        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
472       
473        SetDataFolder root:
474        AddModelToStrings("SmearedEllipsoid_2Y","smear_coef_EOR_2Y","smear_parameters_EOR_2Y","EOR_2Y")
475End
476       
477
478//AAO function
479Function Ellipsoid_2Y(w,yW,xW) : FitFunc
480        Wave w,yW,xW
481       
482        Variable inten,aa,bb
483        aa=w[1]
484        bb=w[2]
485       
486        //setup form factor coefficient wave
487        Make/O/D/N=6 form_EOR_2Y
488        form_EOR_2Y[0] = 1
489        form_EOR_2Y[1] = w[1]
490        form_EOR_2Y[2] = w[2]
491        form_EOR_2Y[3] = w[3]
492        form_EOR_2Y[4] = w[4]
493        form_EOR_2Y[5] = 0
494       
495        //setup structure factor coefficient wave
496        Make/O/D/N=6 struct_EOR_2Y
497        struct_EOR_2Y[0] = w[0]
498        struct_EOR_2Y[1] = 0.5*DiamEllip(aa,bb)
499        struct_EOR_2Y[2] = w[5]
500        struct_EOR_2Y[3] = w[6]
501        struct_EOR_2Y[4] = w[7]
502        struct_EOR_2Y[5] = w[8]
503       
504        //calculate each and combine
505        Duplicate/O xw, temp_EOR_2Y_PQ,temp_EOR_2Y_SQ
506        EllipsoidForm(form_EOR_2Y,temp_EOR_2Y_PQ,xW)
507        TwoYukawa(struct_EOR_2Y,temp_EOR_2Y_SQ,xW)
508        yw = temp_EOR_2Y_PQ * temp_EOR_2Y_SQ
509        yw *= w[0]
510        yw += w[9]
511       
512        //cleanup waves
513//      Killwaves/Z form_EOR_2Y,struct_EOR_2Y
514       
515        return (0)
516End
517
518// this is all there is to the smeared calculation!
519Function SmearedEllipsoid_HS(s) :FitFunc
520        Struct ResSmearAAOStruct &s
521
522//      the name of your unsmeared model is the first argument
523        Smear_Model_20(Ellipsoid_HS,s.coefW,s.xW,s.yW,s.resW)
524
525        return(0)
526End
527
528// this is all there is to the smeared calculation!
529Function SmearedEllipsoid_SW(s) :FitFunc
530        Struct ResSmearAAOStruct &s
531
532//      the name of your unsmeared model is the first argument
533        Smear_Model_20(Ellipsoid_SW,s.coefW,s.xW,s.yW,s.resW)
534
535        return(0)
536End
537
538// this is all there is to the smeared calculation!
539Function SmearedEllipsoid_SC(s) :FitFunc
540        Struct ResSmearAAOStruct &s
541
542//      the name of your unsmeared model is the first argument
543        Smear_Model_20(Ellipsoid_SC,s.coefW,s.xW,s.yW,s.resW)
544
545        return(0)
546End
547
548// this is all there is to the smeared calculation!
549Function SmearedEllipsoid_SHS(s) :FitFunc
550        Struct ResSmearAAOStruct &s
551
552//      the name of your unsmeared model is the first argument
553        Smear_Model_20(Ellipsoid_SHS,s.coefW,s.xW,s.yW,s.resW)
554
555        return(0)
556End
557
558// this is all there is to the smeared calculation!
559Function SmearedEllipsoid_2Y(s) :FitFunc
560        Struct ResSmearAAOStruct &s
561
562//      the name of your unsmeared model is the first argument
563        Smear_Model_20(Ellipsoid_2Y,s.coefW,s.xW,s.yW,s.resW)
564
565        return(0)
566End
567
568//wrapper to calculate the smeared model as an AAO-Struct
569// fills the struct and calls the ususal function with the STRUCT parameter
570//
571// used only for the dependency, not for fitting
572//
573Function fSmearedEllipsoid_HS(coefW,yW,xW)
574        Wave coefW,yW,xW
575       
576        String str = getWavesDataFolder(yW,0)
577        String DF="root:"+str+":"
578       
579        WAVE resW = $(DF+str+"_res")
580       
581        STRUCT ResSmearAAOStruct fs
582        WAVE fs.coefW = coefW   
583        WAVE fs.yW = yW
584        WAVE fs.xW = xW
585        WAVE fs.resW = resW
586       
587        Variable err
588        err = SmearedEllipsoid_HS(fs)
589       
590        return (0)
591End
592
593//wrapper to calculate the smeared model as an AAO-Struct
594// fills the struct and calls the ususal function with the STRUCT parameter
595//
596// used only for the dependency, not for fitting
597//
598Function fSmearedEllipsoid_SW(coefW,yW,xW)
599        Wave coefW,yW,xW
600       
601        String str = getWavesDataFolder(yW,0)
602        String DF="root:"+str+":"
603       
604        WAVE resW = $(DF+str+"_res")
605       
606        STRUCT ResSmearAAOStruct fs
607        WAVE fs.coefW = coefW   
608        WAVE fs.yW = yW
609        WAVE fs.xW = xW
610        WAVE fs.resW = resW
611       
612        Variable err
613        err = SmearedEllipsoid_SW(fs)
614       
615        return (0)
616End
617
618//wrapper to calculate the smeared model as an AAO-Struct
619// fills the struct and calls the ususal function with the STRUCT parameter
620//
621// used only for the dependency, not for fitting
622//
623Function fSmearedEllipsoid_SC(coefW,yW,xW)
624        Wave coefW,yW,xW
625       
626        String str = getWavesDataFolder(yW,0)
627        String DF="root:"+str+":"
628       
629        WAVE resW = $(DF+str+"_res")
630       
631        STRUCT ResSmearAAOStruct fs
632        WAVE fs.coefW = coefW   
633        WAVE fs.yW = yW
634        WAVE fs.xW = xW
635        WAVE fs.resW = resW
636       
637        Variable err
638        err = SmearedEllipsoid_SC(fs)
639       
640        return (0)
641End
642
643//wrapper to calculate the smeared model as an AAO-Struct
644// fills the struct and calls the ususal function with the STRUCT parameter
645//
646// used only for the dependency, not for fitting
647//
648Function fSmearedEllipsoid_SHS(coefW,yW,xW)
649        Wave coefW,yW,xW
650       
651        String str = getWavesDataFolder(yW,0)
652        String DF="root:"+str+":"
653       
654        WAVE resW = $(DF+str+"_res")
655       
656        STRUCT ResSmearAAOStruct fs
657        WAVE fs.coefW = coefW   
658        WAVE fs.yW = yW
659        WAVE fs.xW = xW
660        WAVE fs.resW = resW
661       
662        Variable err
663        err = SmearedEllipsoid_SHS(fs)
664       
665        return (0)
666End
667
668//wrapper to calculate the smeared model as an AAO-Struct
669// fills the struct and calls the ususal function with the STRUCT parameter
670//
671// used only for the dependency, not for fitting
672//
673Function fSmearedEllipsoid_2Y(coefW,yW,xW)
674        Wave coefW,yW,xW
675       
676        String str = getWavesDataFolder(yW,0)
677        String DF="root:"+str+":"
678       
679        WAVE resW = $(DF+str+"_res")
680       
681        STRUCT ResSmearAAOStruct fs
682        WAVE fs.coefW = coefW   
683        WAVE fs.yW = yW
684        WAVE fs.xW = xW
685        WAVE fs.resW = resW
686       
687        Variable err
688        err = SmearedEllipsoid_2Y(fs)
689       
690        return (0)
691End
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