source: sans/Dev/trunk/NCNR_User_Procedures/Analysis/Models/PolyRectSphere_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: 22.5 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 "PolyRectSphere_v40"
7
8#include "HardSphereStruct_v40"
9#include "HPMSA_v40"
10#include "SquareWellStruct_v40"
11#include "StickyHardSphereStruct_v40"
12#include "Two_Yukawa_v40"
13
14Proc PlotPolyRectSphere_HS(num,qmin,qmax)
15        Variable num=256,qmin=0.001,qmax=0.7
16        Prompt num "Enter number of data points for model: "
17        Prompt qmin "Enter minimum q-value (A^-1) for model: "
18        Prompt qmax "Enter maximum q-value (A^-1) for model: "
19       
20        Make/O/D/n=(num) xwave_RECT_HS,ywave_RECT_HS
21        xwave_RECT_HS =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
22        Make/O/D coef_RECT_HS = {0.1,60,0.1,1e-6,6.3e-6,0.0001}
23        make/o/t parameters_RECT_HS = {"volume fraction","avg radius (A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","bkg (cm-1)"}
24        Edit/K=1 parameters_RECT_HS,coef_RECT_HS
25       
26        Variable/G root:g_RECT_HS
27        g_RECT_HS := PolyRectSphere_HS(coef_RECT_HS,ywave_RECT_HS,xwave_RECT_HS)
28        Display/K=1 ywave_RECT_HS vs xwave_RECT_HS
29        ModifyGraph log=1,marker=29,msize=2,mode=4
30        Label bottom "q (A\\S-1\\M)"
31        Label left "Intensity (cm\\S-1\\M)"
32
33        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
34       
35        AddModelToStrings("PolyRectSphere_HS","coef_RECT_HS","parameters_RECT_HS","RECT_HS")
36End
37
38// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
39Proc PlotSmearedPolyRectSphere_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_RECT_HS = {0.1,60,0.1,1e-6,6.3e-6,0.0001}
52        make/o/t smear_parameters_RECT_HS = {"volume fraction","avg radius (A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","bkg (cm-1)"}
53        Edit smear_parameters_RECT_HS,smear_coef_RECT_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 $(str+"_q") smeared_RECT_HS,smeared_qvals                           
58        SetScale d,0,0,"1/cm",smeared_RECT_HS                                                   
59                                       
60        Variable/G gs_RECT_HS=0
61        gs_RECT_HS := fSmearedPolyRectSphere_HS(smear_coef_RECT_HS,smeared_RECT_HS,smeared_qvals)       //this wrapper fills the STRUCT
62       
63        Display smeared_RECT_HS vs smeared_qvals                                                                       
64        ModifyGraph log=1,marker=29,msize=2,mode=4
65        Label bottom "q (A\\S-1\\M)"
66        Label left "Intensity (cm\\S-1\\M)"
67
68        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
69       
70        SetDataFolder root:
71        AddModelToStrings("SmearedPolyRectSphere_HS","smear_coef_RECT_HS","smear_parameters_RECT_HS","RECT_HS")
72End
73       
74
75Function PolyRectSphere_HS(w,yw,xw) : FitFunc
76        Wave w,yw,xw
77       
78        Variable inten
79       
80        //setup form factor coefficient wave
81        Make/O/D/N=6 form_RECT_HS
82        form_RECT_HS[0] = 1
83        form_RECT_HS[1] = w[1]
84        form_RECT_HS[2] = w[2]
85        form_RECT_HS[3] = w[3]
86        form_RECT_HS[4] = w[4]
87        form_RECT_HS[5] = 0
88       
89        //calculate the diameter of the effective one-component sphere
90        Variable pd,diam,zz,Vpoly,Ravg
91        pd = w[2]
92        zz = (1/pd)^2 - 1
93        Ravg = w[1]             // <R^3> = Ravg^3*(1+3*pd^2)
94       
95        Vpoly = 4*pi/3*Ravg^3*(1+3*pd^2)
96        diam = (6*Vpoly/pi)^(1/3)
97       
98        //setup structure factor coefficient wave
99        Make/O/D/N=2 struct_RECT_HS
100        struct_RECT_HS[0] = diam/2
101        struct_RECT_HS[1] = w[0]
102       
103        //calculate each and combine
104        Duplicate/O xw temp_RECT_HS_PQ,temp_RECT_HS_SQ          //make waves for the AAO
105        PolyRectSpheres(form_RECT_HS,temp_RECT_HS_PQ,xw)
106        HardSphereStruct(struct_RECT_HS,temp_RECT_HS_SQ,xw)
107        yw = temp_RECT_HS_PQ * temp_RECT_HS_SQ
108        yw *= w[0]
109        yw += w[5]
110       
111        //cleanup waves
112//      Killwaves/Z form_RECT_HS,struct_RECT_HS
113       
114        return (0)
115End
116
117/////////////////////////////////////////
118Proc PlotPolyRectSphere_SW(num,qmin,qmax)
119        Variable num=256,qmin=0.001,qmax=0.7
120        Prompt num "Enter number of data points for model: "
121        Prompt qmin "Enter minimum q-value (A^-1) for model: "
122        Prompt qmax "Enter maximum q-value (A^-1) for model: "
123       
124        Make/O/D/n=(num) xwave_RECT_SW,ywave_RECT_SW
125        xwave_RECT_SW =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
126        Make/O/D coef_RECT_SW = {0.1,60,0.1,1e-6,6.3e-6,1.0,1.2,0.0001}
127        make/o/t parameters_RECT_SW = {"volume fraction","avg radius(A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","well depth (kT)","well width (diam.)","bkg (cm-1)"}
128        Edit/K=1 parameters_RECT_SW,coef_RECT_SW
129       
130        Variable/G root:g_RECT_SW
131        g_RECT_SW := PolyRectSphere_SW(coef_RECT_SW,ywave_RECT_SW,xwave_RECT_SW)
132        Display/K=1 ywave_RECT_SW vs xwave_RECT_SW
133        ModifyGraph log=1,marker=29,msize=2,mode=4
134        Label bottom "q (A\\S-1\\M)"
135        Label left "Intensity (cm\\S-1\\M)"
136
137        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
138       
139        AddModelToStrings("PolyRectSphere_SW","coef_RECT_SW","parameters_RECT_SW","RECT_SW")
140End
141
142// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
143Proc PlotSmearedPolyRectSphere_SW(str)                                                         
144        String str
145        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
146       
147        // if any of the resolution waves are missing => abort
148        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
149                Abort
150        endif
151       
152        SetDataFolder $("root:"+str)
153       
154        // Setup parameter table for model function
155        Make/O/D smear_coef_RECT_SW = {0.1,60,0.1,1e-6,6.3e-6,1.0,1.2,0.0001}
156        make/o/t smear_parameters_RECT_SW = {"volume fraction","avg radius(A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","well depth (kT)","well width (diam.)","bkg (cm-1)"}
157        Edit smear_parameters_RECT_SW,smear_coef_RECT_SW                                       
158       
159        // output smeared intensity wave, dimensions are identical to experimental QSIG values
160        // make extra copy of experimental q-values for easy plotting
161        Duplicate/O $(str+"_q") smeared_RECT_SW,smeared_qvals                           
162        SetScale d,0,0,"1/cm",smeared_RECT_SW                                                   
163                                       
164        Variable/G gs_RECT_SW=0
165        gs_RECT_SW := fSmearedPolyRectSphere_SW(smear_coef_RECT_SW,smeared_RECT_SW,smeared_qvals)       //this wrapper fills the STRUCT
166       
167        Display smeared_RECT_SW vs smeared_qvals                                                                       
168        ModifyGraph log=1,marker=29,msize=2,mode=4
169        Label bottom "q (A\\S-1\\M)"
170        Label left "Intensity (cm\\S-1\\M)"
171
172        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
173       
174        SetDataFolder root:
175        AddModelToStrings("SmearedPolyRectSphere_SW","smear_coef_RECT_SW","smear_parameters_RECT_SW","RECT_SW")
176End
177       
178
179Function PolyRectSphere_SW(w,yw,xw) : FitFunc
180        Wave w,yw,xw
181       
182        Variable inten
183       
184        //setup form factor coefficient wave
185        Make/O/D/N=6 form_RECT_SW
186        form_RECT_SW[0] = 1
187        form_RECT_SW[1] = w[1]
188        form_RECT_SW[2] = w[2]
189        form_RECT_SW[3] = w[3]
190        form_RECT_SW[4] = w[4]
191        form_RECT_SW[5] = 0
192       
193        //calculate the diameter of the effective one-component sphere
194        Variable pd,diam,zz,Vpoly,Ravg
195        pd = w[2]
196        zz = (1/pd)^2 - 1
197        Ravg = w[1]             // <R^3> = Ravg^3*(1+3*pd^2)
198       
199        Vpoly = 4*pi/3*Ravg^3*(1+3*pd^2)
200        diam = (6*Vpoly/pi)^(1/3)
201       
202        //setup structure factor coefficient wave
203        Make/O/D/N=4 struct_RECT_SW
204        struct_RECT_SW[0] = diam/2
205        struct_RECT_SW[1] = w[0]
206        struct_RECT_SW[2] = w[5]
207        struct_RECT_SW[3] = w[6]
208       
209        //calculate each and combine
210        Duplicate/O xw temp_RECT_SW_PQ,temp_RECT_SW_SQ          //make waves for the AAO
211        PolyRectSpheres(form_RECT_SW,temp_RECT_SW_PQ,xw)
212        SquareWellStruct(struct_RECT_SW,temp_RECT_SW_SQ,xw)
213        yw = temp_RECT_SW_PQ * temp_RECT_SW_SQ
214        yw *= w[0]
215        yw += w[7]
216       
217        //cleanup waves
218//      Killwaves/Z form_RECT_SW,struct_RECT_SW
219       
220        return (0)
221End
222
223
224/////////////////////////////////////////
225Proc PlotPolyRectSphere_SC(num,qmin,qmax)
226        Variable num=256,qmin=0.001,qmax=0.7
227        Prompt num "Enter number of data points for model: "
228        Prompt qmin "Enter minimum q-value (A^-1) for model: "
229        Prompt qmax "Enter maximum q-value (A^-1) for model: "
230       
231        if(!DataFolderExists(":HayPenMSA"))
232                NewDataFolder :HayPenMSA
233        endif
234        Make/O/D/N=17 :HayPenMSA:gMSAWave
235       
236        Make/O/D/n=(num) xwave_RECT_SC,ywave_RECT_SC
237        xwave_RECT_SC =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
238        Make/O/D coef_RECT_SC = {0.1,60,0.1,1e-6,6.3e-6,10,0,298,78,0.0001}
239        make/o/t parameters_RECT_SC = {"volume fraction","avg radius (A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","charge","Monovalent salt (M)","Temperature (K)","dielectric const.","bkg (cm-1)"}
240        Edit/K=1 parameters_RECT_SC,coef_RECT_SC
241       
242        Variable/G root:g_RECT_SC
243        g_RECT_SC := PolyRectSphere_SC(coef_RECT_SC,ywave_RECT_SC,xwave_RECT_SC)
244        Display/K=1 ywave_RECT_SC vs xwave_RECT_SC
245        ModifyGraph log=1,marker=29,msize=2,mode=4
246        Label bottom "q (A\\S-1\\M)"
247        Label left "Intensity (cm\\S-1\\M)"
248
249        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
250       
251        AddModelToStrings("PolyRectSphere_SC","coef_RECT_SC","parameters_RECT_SC","RECT_SC")
252End
253
254// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
255Proc PlotSmearedPolyRectSphere_SC(str)                                                         
256        String str
257        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
258       
259        // if any of the resolution waves are missing => abort
260        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
261                Abort
262        endif
263       
264        SetDataFolder $("root:"+str)
265       
266        if(!DataFolderExists(":HayPenMSA"))
267                NewDataFolder :HayPenMSA
268        endif
269        Make/O/D/N=17 :HayPenMSA:gMSAWave
270       
271        // Setup parameter table for model function
272        Make/O/D smear_coef_RECT_SC = {0.1,60,0.1,1e-6,6.3e-6,10,0,298,78,0.0001}
273        make/o/t smear_parameters_RECT_SC = {"volume fraction","avg radius (A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","charge","Monovalent salt (M)","Temperature (K)","dielectric const.","bkg (cm-1)"}
274        Edit smear_parameters_RECT_SC,smear_coef_RECT_SC                                       
275       
276        // output smeared intensity wave, dimensions are identical to experimental QSIG values
277        // make extra copy of experimental q-values for easy plotting
278        Duplicate/O $(str+"_q") smeared_RECT_SC,smeared_qvals                           
279        SetScale d,0,0,"1/cm",smeared_RECT_SC                                                   
280                                       
281        Variable/G gs_RECT_SC=0
282        gs_RECT_SC := fSmearedPolyRectSphere_SC(smear_coef_RECT_SC,smeared_RECT_SC,smeared_qvals)       //this wrapper fills the STRUCT
283       
284        Display smeared_RECT_SC vs smeared_qvals                                                                       
285        ModifyGraph log=1,marker=29,msize=2,mode=4
286        Label bottom "q (A\\S-1\\M)"
287        Label left "Intensity (cm\\S-1\\M)"
288
289        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
290       
291        SetDataFolder root:
292        AddModelToStrings("SmearedPolyRectSphere_SC","smear_coef_RECT_SC","smear_parameters_RECT_SC","RECT_SC")
293End
294
295
296Function PolyRectSphere_SC(w,yw,xw) : FitFunc
297        Wave w,yw,xw
298       
299        Variable inten
300       
301        //setup form factor coefficient wave
302        Make/O/D/N=6 form_RECT_SC
303        form_RECT_SC[0] = 1
304        form_RECT_SC[1] = w[1]
305        form_RECT_SC[2] = w[2]
306        form_RECT_SC[3] = w[3]
307        form_RECT_SC[4] = w[4]
308        form_RECT_SC[5] = 0
309       
310        //calculate the diameter of the effective one-component sphere
311        Variable pd,diam,zz,Vpoly,Ravg
312        pd = w[2]
313        zz = (1/pd)^2 - 1
314        Ravg = w[1]             // <R^3> = Ravg^3*(1+3*pd^2)
315       
316        Vpoly = 4*pi/3*Ravg^3*(1+3*pd^2)
317        diam = (6*Vpoly/pi)^(1/3)
318       
319        //setup structure factor coefficient wave
320        Make/O/D/N=6 struct_RECT_SC
321        struct_RECT_SC[0] = diam
322        struct_RECT_SC[1] = w[5]
323        struct_RECT_SC[2] = w[0]
324        struct_RECT_SC[3] = w[7]
325        struct_RECT_SC[4] = w[6]
326        struct_RECT_SC[5] = w[8]
327       
328        //calculate each and combine
329        Duplicate/O xw temp_RECT_SC_PQ,temp_RECT_SC_SQ          //make waves for the AAO
330        PolyRectSpheres(form_RECT_SC,temp_RECT_SC_PQ,xw)
331        HayterPenfoldMSA(struct_RECT_SC,temp_RECT_SC_SQ,xw)
332        yw = temp_RECT_SC_PQ * temp_RECT_SC_SQ
333        yw *= w[0]
334        yw += w[9]
335       
336        //cleanup waves
337//      Killwaves/Z form_RECT_SC,struct_RECT_SC
338       
339        return (0)
340End
341
342/////////////////////////////////////////
343Proc PlotPolyRectSphere_SHS(num,qmin,qmax)
344        Variable num=256,qmin=0.001,qmax=0.7
345        Prompt num "Enter number of data points for model: "
346        Prompt qmin "Enter minimum q-value (A^-1) for model: "
347        Prompt qmax "Enter maximum q-value (A^-1) for model: "
348       
349        Make/O/D/n=(num) xwave_RECT_SHS,ywave_RECT_SHS
350        xwave_RECT_SHS =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
351        Make/O/D coef_RECT_SHS = {0.1,60,0.1,1e-6,6.3e-6,0.05,0.2,0.0001}
352        make/o/t parameters_RECT_SHS = {"volume fraction","avg radius(A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","perturbation parameter (0.1)","stickiness, tau","bkg (cm-1)"}
353        Edit/K=1 parameters_RECT_SHS,coef_RECT_SHS
354       
355        Variable/G root:g_RECT_SHS
356        g_RECT_SHS := PolyRectSphere_SHS(coef_RECT_SHS,ywave_RECT_SHS,xwave_RECT_SHS)
357        Display/K=1 ywave_RECT_SHS vs xwave_RECT_SHS
358        ModifyGraph log=1,marker=29,msize=2,mode=4
359        Label bottom "q (A\\S-1\\M)"
360        Label left "Intensity (cm\\S-1\\M)"
361
362        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
363       
364        AddModelToStrings("PolyRectSphere_SHS","coef_RECT_SHS","parameters_RECT_SHS","RECT_SHS")
365End
366
367// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
368Proc PlotSmearedPolyRectSphere_SHS(str)                                                         
369        String str
370        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
371       
372        // if any of the resolution waves are missing => abort
373        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
374                Abort
375        endif
376       
377        SetDataFolder $("root:"+str)
378       
379        // Setup parameter table for model function
380        Make/O/D smear_coef_RECT_SHS = {0.1,60,0.1,1e-6,6.3e-6,0.05,0.2,0.0001}
381        make/o/t smear_parameters_RECT_SHS = {"volume fraction","avg radius(A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","perturbation parameter (0.1)","stickiness, tau","bkg (cm-1)"}
382        Edit smear_parameters_RECT_SHS,smear_coef_RECT_SHS                                     
383       
384        // output smeared intensity wave, dimensions are identical to experimental QSIG values
385        // make extra copy of experimental q-values for easy plotting
386        Duplicate/O $(str+"_q") smeared_RECT_SHS,smeared_qvals                         
387        SetScale d,0,0,"1/cm",smeared_RECT_SHS                                                 
388                                       
389        Variable/G gs_RECT_SHS=0
390        gs_RECT_SHS := fSmearedPolyRectSphere_SHS(smear_coef_RECT_SHS,smeared_RECT_SHS,smeared_qvals)   //this wrapper fills the STRUCT
391       
392        Display smeared_RECT_SHS vs smeared_qvals                                                                       
393        ModifyGraph log=1,marker=29,msize=2,mode=4
394        Label bottom "q (A\\S-1\\M)"
395        Label left "Intensity (cm\\S-1\\M)"
396
397        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
398       
399        SetDataFolder root:
400        AddModelToStrings("SmearedPolyRectSphere_SHS","smear_coef_RECT_SHS","smear_parameters_RECT_SHS","RECT_SHS")
401End
402       
403
404Function PolyRectSphere_SHS(w,yw,xw) : FitFunc
405        Wave w,yw,xw
406       
407        Variable inten
408       
409        //setup form factor coefficient wave
410        Make/O/D/N=6 form_RECT_SHS
411        form_RECT_SHS[0] = 1
412        form_RECT_SHS[1] = w[1]
413        form_RECT_SHS[2] = w[2]
414        form_RECT_SHS[3] = w[3]
415        form_RECT_SHS[4] = w[4]
416        form_RECT_SHS[5] = 0
417       
418        //calculate the diameter of the effective one-component sphere
419        Variable pd,diam,zz,Vpoly,Ravg
420        pd = w[2]
421        zz = (1/pd)^2 - 1
422        Ravg = w[1]             // <R^3> = Ravg^3*(1+3*pd^2)
423       
424        Vpoly = 4*pi/3*Ravg^3*(1+3*pd^2)
425        diam = (6*Vpoly/pi)^(1/3)
426       
427        //setup structure factor coefficient wave
428        Make/O/D/N=4 struct_RECT_SHS
429        struct_RECT_SHS[0] = diam/2
430        struct_RECT_SHS[1] = w[0]
431        struct_RECT_SHS[2] = w[5]
432        struct_RECT_SHS[3] = w[6]
433       
434        //calculate each and combine
435        Duplicate/O xw temp_RECT_SHS_PQ,temp_RECT_SHS_SQ                //make waves for the AAO
436        PolyRectSpheres(form_RECT_SHS,temp_RECT_SHS_PQ,xw)
437        StickyHS_Struct(struct_RECT_SHS,temp_RECT_SHS_SQ,xw)
438        yw = temp_RECT_SHS_PQ * temp_RECT_SHS_SQ
439        yw *= w[0]
440        yw += w[7]
441       
442        //cleanup waves
443//      Killwaves/Z form_RECT_SHS,struct_RECT_SHS
444       
445        return (0)
446End
447
448//two yukawa
449Proc PlotPolyRectSphere_2Y(num,qmin,qmax)
450        Variable num=256,qmin=0.001,qmax=0.7
451        Prompt num "Enter number of data points for model: "
452        Prompt qmin "Enter minimum q-value (A^-1) for model: "
453        Prompt qmax "Enter maximum q-value (A^-1) for model: "
454       
455        Make/O/D/n=(num) xwave_RECT_2Y,ywave_RECT_2Y
456        xwave_RECT_2Y =  alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
457        Make/O/D coef_RECT_2Y = {0.1,60,0.1,1e-6,6.3e-6,6,10,-1,2,0.0001}
458        make/o/t parameters_RECT_2Y = {"volume fraction","avg radius (A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","scale, K1","charge, Z1","scale, K2","charge, Z2","bkg (cm-1)"}
459        Edit/K=1 parameters_RECT_2Y,coef_RECT_2Y
460       
461        Variable/G root:g_RECT_2Y
462        g_RECT_2Y := PolyRectSphere_2Y(coef_RECT_2Y,ywave_RECT_2Y,xwave_RECT_2Y)
463        Display/K=1 ywave_RECT_2Y vs xwave_RECT_2Y
464        ModifyGraph log=1,marker=29,msize=2,mode=4
465        Label bottom "q (A\\S-1\\M)"
466        Label left "Intensity (cm\\S-1\\M)"
467
468        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
469       
470        AddModelToStrings("PolyRectSphere_2Y","coef_RECT_2Y","parameters_RECT_2Y","RECT_2Y")
471End
472
473// - sets up a dependency to a wrapper, not the actual SmearedModelFunction
474Proc PlotSmearedPolyRectSphere_2Y(str)                                                         
475        String str
476        Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4)
477       
478        // if any of the resolution waves are missing => abort
479        if(ResolutionWavesMissingDF(str))               //updated to NOT use global strings (in GaussUtils)
480                Abort
481        endif
482       
483        SetDataFolder $("root:"+str)
484       
485        // Setup parameter table for model function
486        Make/O/D smear_coef_RECT_2Y = {0.1,60,0.1,1e-6,6.3e-6,6,10,-1,2,0.0001}
487        make/o/t smear_parameters_RECT_2Y = {"volume fraction","avg radius (A)","polydispersity","SLD sphere (A^-2)","SLD solvent (A^-2)","scale, K1","charge, Z1","scale, K2","charge, Z2","bkg (cm-1)"}
488        Edit smear_parameters_RECT_2Y,smear_coef_RECT_2Y                                       
489       
490        // output smeared intensity wave, dimensions are identical to experimental QSIG values
491        // make extra copy of experimental q-values for easy plotting
492        Duplicate/O $(str+"_q") smeared_RECT_2Y,smeared_qvals                           
493        SetScale d,0,0,"1/cm",smeared_RECT_2Y                                                   
494                                       
495        Variable/G gs_RECT_2Y=0
496        gs_RECT_2Y := fSmearedPolyRectSphere_2Y(smear_coef_RECT_2Y,smeared_RECT_2Y,smeared_qvals)       //this wrapper fills the STRUCT
497       
498        Display smeared_RECT_2Y vs smeared_qvals                                                                       
499        ModifyGraph log=1,marker=29,msize=2,mode=4
500        Label bottom "q (A\\S-1\\M)"
501        Label left "Intensity (cm\\S-1\\M)"
502
503        AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
504       
505        SetDataFolder root:
506        AddModelToStrings("SmearedPolyRectSphere_2Y","smear_coef_RECT_2Y","smear_parameters_RECT_2Y","RECT_2Y")
507End
508       
509
510Function PolyRectSphere_2Y(w,yw,xw) : FitFunc
511        Wave w,yw,xw
512       
513        Variable inten
514       
515        //setup form factor coefficient wave
516        Make/O/D/N=6 form_RECT_2Y
517        form_RECT_2Y[0] = 1
518        form_RECT_2Y[1] = w[1]
519        form_RECT_2Y[2] = w[2]
520        form_RECT_2Y[3] = w[3]
521        form_RECT_2Y[4] = w[4]
522        form_RECT_2Y[5] = 0
523       
524        //calculate the diameter of the effective one-component sphere
525        Variable pd,diam,zz,Vpoly,Ravg
526        pd = w[2]
527        zz = (1/pd)^2 - 1
528        Ravg = w[1]             // <R^3> = Ravg^3*(1+3*pd^2)
529       
530        Vpoly = 4*pi/3*Ravg^3*(1+3*pd^2)
531        diam = (6*Vpoly/pi)^(1/3)
532       
533        //setup structure factor coefficient wave
534        Make/O/D/N=6 struct_RECT_2Y
535        struct_RECT_2Y[0] = w[0]
536        struct_RECT_2Y[1] = diam/2
537        struct_RECT_2Y[2] = w[5]
538        struct_RECT_2Y[3] = w[6]
539        struct_RECT_2Y[4] = w[7]
540        struct_RECT_2Y[5] = w[8]
541       
542        //calculate each and combine
543        Duplicate/O xw temp_RECT_2Y_PQ,temp_RECT_2Y_SQ          //make waves for the AAO
544        PolyRectSpheres(form_RECT_2Y,temp_RECT_2Y_PQ,xw)
545        TwoYukawa(struct_RECT_2Y,temp_RECT_2Y_SQ,xw)
546        yw = temp_RECT_2Y_PQ * temp_RECT_2Y_SQ
547        yw *= w[0]
548        yw += w[9]
549       
550        //cleanup waves
551//      Killwaves/Z form_RECT_2Y,struct_RECT_2Y
552       
553        return (0)
554End
555
556
557// this is all there is to the smeared calculation!
558Function SmearedPolyRectSphere_HS(s) :FitFunc
559        Struct ResSmearAAOStruct &s
560
561//      the name of your unsmeared model is the first argument
562        Smear_Model_20(PolyRectSphere_HS,s.coefW,s.xW,s.yW,s.resW)
563
564        return(0)
565End
566
567// this is all there is to the smeared calculation!
568Function SmearedPolyRectSphere_SW(s) :FitFunc
569        Struct ResSmearAAOStruct &s
570
571//      the name of your unsmeared model is the first argument
572        Smear_Model_20(PolyRectSphere_SW,s.coefW,s.xW,s.yW,s.resW)
573
574        return(0)
575End
576
577// this is all there is to the smeared calculation!
578Function SmearedPolyRectSphere_SC(s) :FitFunc
579        Struct ResSmearAAOStruct &s
580
581//      the name of your unsmeared model is the first argument
582        Smear_Model_20(PolyRectSphere_SC,s.coefW,s.xW,s.yW,s.resW)
583
584        return(0)
585End
586
587// this is all there is to the smeared calculation!
588Function SmearedPolyRectSphere_SHS(s) :FitFunc
589        Struct ResSmearAAOStruct &s
590
591//      the name of your unsmeared model is the first argument
592        Smear_Model_20(PolyRectSphere_SHS,s.coefW,s.xW,s.yW,s.resW)
593
594        return(0)
595End
596
597// this is all there is to the smeared calculation!
598Function SmearedPolyRectSphere_2Y(s) :FitFunc
599        Struct ResSmearAAOStruct &s
600
601//      the name of your unsmeared model is the first argument
602        Smear_Model_20(PolyRectSphere_2Y,s.coefW,s.xW,s.yW,s.resW)
603
604        return(0)
605End
606
607
608//wrapper to calculate the smeared model as an AAO-Struct
609// fills the struct and calls the ususal function with the STRUCT parameter
610//
611// used only for the dependency, not for fitting
612//
613Function fSmearedPolyRectSphere_HS(coefW,yW,xW)
614        Wave coefW,yW,xW
615       
616        String str = getWavesDataFolder(yW,0)
617        String DF="root:"+str+":"
618       
619        WAVE resW = $(DF+str+"_res")
620       
621        STRUCT ResSmearAAOStruct fs
622        WAVE fs.coefW = coefW   
623        WAVE fs.yW = yW
624        WAVE fs.xW = xW
625        WAVE fs.resW = resW
626       
627        Variable err
628        err = SmearedPolyRectSphere_HS(fs)
629       
630        return (0)
631End
632
633//wrapper to calculate the smeared model as an AAO-Struct
634// fills the struct and calls the ususal function with the STRUCT parameter
635//
636// used only for the dependency, not for fitting
637//
638Function fSmearedPolyRectSphere_SW(coefW,yW,xW)
639        Wave coefW,yW,xW
640       
641        String str = getWavesDataFolder(yW,0)
642        String DF="root:"+str+":"
643       
644        WAVE resW = $(DF+str+"_res")
645       
646        STRUCT ResSmearAAOStruct fs
647        WAVE fs.coefW = coefW   
648        WAVE fs.yW = yW
649        WAVE fs.xW = xW
650        WAVE fs.resW = resW
651       
652        Variable err
653        err = SmearedPolyRectSphere_SW(fs)
654       
655        return (0)
656End
657
658//wrapper to calculate the smeared model as an AAO-Struct
659// fills the struct and calls the ususal function with the STRUCT parameter
660//
661// used only for the dependency, not for fitting
662//
663Function fSmearedPolyRectSphere_SC(coefW,yW,xW)
664        Wave coefW,yW,xW
665       
666        String str = getWavesDataFolder(yW,0)
667        String DF="root:"+str+":"
668       
669        WAVE resW = $(DF+str+"_res")
670       
671        STRUCT ResSmearAAOStruct fs
672        WAVE fs.coefW = coefW   
673        WAVE fs.yW = yW
674        WAVE fs.xW = xW
675        WAVE fs.resW = resW
676       
677        Variable err
678        err = SmearedPolyRectSphere_SC(fs)
679       
680        return (0)
681End
682
683//wrapper to calculate the smeared model as an AAO-Struct
684// fills the struct and calls the ususal function with the STRUCT parameter
685//
686// used only for the dependency, not for fitting
687//
688Function fSmearedPolyRectSphere_SHS(coefW,yW,xW)
689        Wave coefW,yW,xW
690       
691        String str = getWavesDataFolder(yW,0)
692        String DF="root:"+str+":"
693       
694        WAVE resW = $(DF+str+"_res")
695       
696        STRUCT ResSmearAAOStruct fs
697        WAVE fs.coefW = coefW   
698        WAVE fs.yW = yW
699        WAVE fs.xW = xW
700        WAVE fs.resW = resW
701       
702        Variable err
703        err = SmearedPolyRectSphere_SHS(fs)
704       
705        return (0)
706End
707
708//wrapper to calculate the smeared model as an AAO-Struct
709// fills the struct and calls the ususal function with the STRUCT parameter
710//
711// used only for the dependency, not for fitting
712//
713Function fSmearedPolyRectSphere_2Y(coefW,yW,xW)
714        Wave coefW,yW,xW
715       
716        String str = getWavesDataFolder(yW,0)
717        String DF="root:"+str+":"
718       
719        WAVE resW = $(DF+str+"_res")
720       
721        STRUCT ResSmearAAOStruct fs
722        WAVE fs.coefW = coefW   
723        WAVE fs.yW = yW
724        WAVE fs.xW = xW
725        WAVE fs.resW = resW
726       
727        Variable err
728        err = SmearedPolyRectSphere_2Y(fs)
729       
730        return (0)
731End
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