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ProlateCS_and_Struct.ipf @ 42

Last change on this file since 42 was 42, checked in by srkline, 16 years ago
initial checkin of Analysis v.3.00 files
File size: 13.8 KB

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1	#pragma rtGlobals=1 // Use modern global access method.
2
3	// be sure to include all the necessary files...
4	#include "ProlateForm"
5	#include "EffectiveDiameter"
6
7	#include "HardSphereStruct"
8	#include "HPMSA"
9	#include "SquareWellStruct"
10	#include "StickyHardSphereStruct"
11
12	Proc PlotProlate_HS(num,qmin,qmax)
13	Variable num=128,qmin=0.001,qmax=0.7
14	Prompt num "Enter number of data points for model: "
15	Prompt qmin "Enter minimum q-value (^-1) for model: "
16	Prompt qmax "Enter maximum q-value (^-1) for model: "
17
18	Make/O/D/n=(num) xwave_PEF_HS,ywave_PEF_HS
19	xwave_PEF_HS = alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
20	Make/O/D coef_PEF_HS = {0.01,100,50,110,60,1e-6,2e-6,0.0001}
21	make/o/t parameters_PEF_HS = {"volume fraction","major core radius (A)","minor core radius (A)","major shell radius (A)","minor shell radius (A)","Contrast (core-shell) (A-2)","Constrast (shell-solvent) (A-2)","bkg (cm-1)"}
22	Edit parameters_PEF_HS,coef_PEF_HS
23	ywave_PEF_HS := Prolate_HS(coef_PEF_HS,xwave_PEF_HS)
24	Display ywave_PEF_HS vs xwave_PEF_HS
25	ModifyGraph log=1,marker=29,msize=2,mode=4
26	Label bottom "q (\\S-1\\M)"
27	Label left "Intensity (cm\\S-1\\M)"
28
29	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
30	End
31
32	Proc PlotSmearedProlate_HS()
33	//no input parameters necessary, it MUST use the experimental q-values
34	// from the experimental data read in from an AVE/QSIG data file
35
36	// if no gQvals wave, data must not have been loaded => abort
37	if(ResolutionWavesMissing())
38	Abort
39	endif
40
41	// Setup parameter table for model function
42	Make/O/D smear_coef_PEF_HS = {0.01,100,50,110,60,1e-6,2e-6,0.0001}
43	make/o/t smear_parameters_PEF_HS = {"volume fraction","major core radius (A)","minor core radius (A)","major shell radius (A)","minor shell radius (A)","Contrast (core-shell) (A-2)","Constrast (shell-solvent) (A-2)","bkg (cm-1)"}
44	Edit smear_parameters_PEF_HS,smear_coef_PEF_HS
45
46	// output smeared intensity wave, dimensions are identical to experimental QSIG values
47	// make extra copy of experimental q-values for easy plotting
48	Duplicate/O $gQvals smeared_PEF_HS,smeared_qvals
49	SetScale d,0,0,"1/cm",smeared_PEF_HS
50
51	smeared_PEF_HS := SmearedProlate_HS(smear_coef_PEF_HS,$gQvals)
52	Display smeared_PEF_HS vs smeared_qvals
53	ModifyGraph log=1,marker=29,msize=2,mode=4
54	Label bottom "q (\\S-1\\M)"
55	Label left "Intensity (cm\\S-1\\M)"
56
57	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
58	End
59
60	Function Prolate_HS(w,x) : FitFunc
61	Wave w
62	Variable x
63
64	Variable inten,Ras,Rbs
65	Ras = w[3] //Ras is the rotation axis
66	Rbs = w[4]
67
68	//setup form factor coefficient wave
69	Make/O/D/N=8 form_PEF_HS
70	form_PEF_HS[0] = 1
71	form_PEF_HS[1] = w[1]
72	form_PEF_HS[2] = w[2]
73	form_PEF_HS[3] = w[3]
74	form_PEF_HS[4] = w[4]
75	form_PEF_HS[5] = w[5]
76	form_PEF_HS[6] = w[6]
77	form_PEF_HS[7] = 0
78
79	//setup structure factor coefficient wave
80	Make/O/D/N=2 struct_PEF_HS
81	struct_PEF_HS[0] = 0.5*DiamEllip(Ras,Rbs)
82	struct_PEF_HS[1] = w[0]
83
84	//calculate each and combine
85	inten = ProlateForm(form_PEF_HS,x)
86	inten *= HardSphereStruct(struct_PEF_HS,x)
87	inten *= w[0]
88	inten += w[7]
89
90	//cleanup waves
91	// Killwaves/Z form_PEF_HS,struct_PEF_HS
92
93	return (inten)
94	End
95
96	Proc PlotProlate_SW(num,qmin,qmax)
97	Variable num=128,qmin=0.001,qmax=0.7
98	Prompt num "Enter number of data points for model: "
99	Prompt qmin "Enter minimum q-value (^-1) for model: "
100	Prompt qmax "Enter maximum q-value (^-1) for model: "
101
102	Make/O/D/n=(num) xwave_PEF_SW,ywave_PEF_SW
103	xwave_PEF_SW = alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
104	Make/O/D coef_PEF_SW = {0.01,100,50,110,60,1e-6,2e-6,1.0,1.2,0.0001}
105	make/o/t parameters_PEF_SW = {"volume fraction","major core radius (A)","minor core radius (A)","major shell radius (A)","minor shell radius (A)","Contrast (core-shell) (A-2)","Constrast (shell-solvent) (A-2)","well depth (kT)","well width (diam.)","bkg (cm-1)"}
106	Edit parameters_PEF_SW,coef_PEF_SW
107	ywave_PEF_SW := Prolate_SW(coef_PEF_SW,xwave_PEF_SW)
108	Display ywave_PEF_SW vs xwave_PEF_SW
109	ModifyGraph log=1,marker=29,msize=2,mode=4
110	Label bottom "q (\\S-1\\M)"
111	Label left "Intensity (cm\\S-1\\M)"
112
113	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
114	End
115
116	Proc PlotSmearedProlate_SW()
117	//no input parameters necessary, it MUST use the experimental q-values
118	// from the experimental data read in from an AVE/QSIG data file
119
120	// if no gQvals wave, data must not have been loaded => abort
121	if(ResolutionWavesMissing())
122	Abort
123	endif
124
125	// Setup parameter table for model function
126	Make/O/D smear_coef_PEF_SW = {0.01,100,50,110,60,1e-6,2e-6,1.0,1.2,0.0001}
127	make/o/t smear_parameters_PEF_SW = {"volume fraction","major core radius (A)","minor core radius (A)","major shell radius (A)","minor shell radius (A)","Contrast (core-shell) (A-2)","Constrast (shell-solvent) (A-2)","well depth (kT)","well width (diam.)","bkg (cm-1)"}
128	Edit smear_parameters_PEF_SW,smear_coef_PEF_SW
129
130	// output smeared intensity wave, dimensions are identical to experimental QSIG values
131	// make extra copy of experimental q-values for easy plotting
132	Duplicate/O $gQvals smeared_PEF_SW,smeared_qvals
133	SetScale d,0,0,"1/cm",smeared_PEF_SW
134
135	smeared_PEF_SW := SmearedProlate_SW(smear_coef_PEF_SW,$gQvals)
136	Display smeared_PEF_SW vs smeared_qvals
137	ModifyGraph log=1,marker=29,msize=2,mode=4
138	Label bottom "q (\\S-1\\M)"
139	Label left "Intensity (cm\\S-1\\M)"
140
141	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
142	End
143
144	Function Prolate_SW(w,x) : FitFunc
145	Wave w
146	Variable x
147
148	Variable inten,Ras,Rbs
149	Ras = w[3] //Ras is the rotation axis
150	Rbs = w[4]
151
152	//setup form factor coefficient wave
153	Make/O/D/N=8 form_PEF_SW
154	form_PEF_SW[0] = 1
155	form_PEF_SW[1] = w[1]
156	form_PEF_SW[2] = w[2]
157	form_PEF_SW[3] = w[3]
158	form_PEF_SW[4] = w[4]
159	form_PEF_SW[5] = w[5]
160	form_PEF_SW[6] = w[6]
161	form_PEF_SW[7] = 0
162
163	//setup structure factor coefficient wave
164	Make/O/D/N=4 struct_PEF_SW
165	struct_PEF_SW[0] = 0.5*DiamEllip(Ras,Rbs)
166	struct_PEF_SW[1] = w[0]
167	struct_PEF_SW[2] = w[7]
168	struct_PEF_SW[3] = w[8]
169
170	//calculate each and combine
171	inten = ProlateForm(form_PEF_SW,x)
172	inten *= SquareWellStruct(struct_PEF_SW,x)
173	inten *= w[0]
174	inten += w[9]
175
176	//cleanup waves
177	// Killwaves/Z form_PEF_SW,struct_PEF_SW
178
179	return (inten)
180	End
181
182	Proc PlotProlate_SC(num,qmin,qmax)
183	Variable num=128,qmin=0.001,qmax=0.7
184	Prompt num "Enter number of data points for model: "
185	Prompt qmin "Enter minimum q-value (^-1) for model: "
186	Prompt qmax "Enter maximum q-value (^-1) for model: "
187
188	if (DataFolderExists("root:HayPenMSA"))
189	Make/O/D/N=17 root:HayPenMSA:gMSAWave
190	else
191	NewDataFolder root:HayPenMSA
192	Make/O/D/N=17 root:HayPenMSA:gMSAWave
193	endif
194
195	Make/O/D/n=(num) xwave_PEF_SC,ywave_PEF_SC
196	xwave_PEF_SC = alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
197	Make/O/D coef_PEF_SC = {0.01,100,50,110,60,1e-6,2e-6,20,0,298,78,0.0001}
198	make/o/t parameters_PEF_SC = {"volume fraction","major core radius (A)","minor core radius (A)","major shell radius (A)","minor shell radius (A)","Contrast (core-shell) (A-2)","Constrast (shell-solvent) (A-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","bkg (cm-1)"}
199	Edit parameters_PEF_SC,coef_PEF_SC
200	ywave_PEF_SC := Prolate_SC(coef_PEF_SC,xwave_PEF_SC)
201	Display ywave_PEF_SC vs xwave_PEF_SC
202	ModifyGraph log=1,marker=29,msize=2,mode=4
203	Label bottom "q (\\S-1\\M)"
204	Label left "Intensity (cm\\S-1\\M)"
205
206	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
207	End
208
209	Proc PlotSmearedProlate_SC()
210	//no input parameters necessary, it MUST use the experimental q-values
211	// from the experimental data read in from an AVE/QSIG data file
212
213	// if no gQvals wave, data must not have been loaded => abort
214	if(ResolutionWavesMissing())
215	Abort
216	endif
217
218	if (DataFolderExists("root:HayPenMSA"))
219	Make/O/D/N=17 root:HayPenMSA:gMSAWave
220	else
221	NewDataFolder root:HayPenMSA
222	Make/O/D/N=17 root:HayPenMSA:gMSAWave
223	endif
224
225	// Setup parameter table for model function
226	Make/O/D smear_coef_PEF_SC = {0.01,100,50,110,60,1e-6,2e-6,20,0,298,78,0.0001}
227	make/o/t smear_parameters_PEF_SC = {"volume fraction","major core radius (A)","minor core radius (A)","major shell radius (A)","minor shell radius (A)","Contrast (core-shell) (A-2)","Constrast (shell-solvent) (A-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","bkg (cm-1)"}
228	Edit smear_parameters_PEF_SC,smear_coef_PEF_SC
229
230	// output smeared intensity wave, dimensions are identical to experimental QSIG values
231	// make extra copy of experimental q-values for easy plotting
232	Duplicate/O $gQvals smeared_PEF_SC,smeared_qvals
233	SetScale d,0,0,"1/cm",smeared_PEF_SC
234
235	smeared_PEF_SC := SmearedProlate_SC(smear_coef_PEF_SC,$gQvals)
236	Display smeared_PEF_SC vs smeared_qvals
237	ModifyGraph log=1,marker=29,msize=2,mode=4
238	Label bottom "q (\\S-1\\M)"
239	Label left "Intensity (cm\\S-1\\M)"
240
241	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
242	End
243
244	Function Prolate_SC(w,x) : FitFunc
245	Wave w
246	Variable x
247
248	Variable inten,Ras,Rbs
249	Ras = w[3] //Ras is the rotation axis
250	Rbs = w[4]
251
252	//setup form factor coefficient wave
253	Make/O/D/N=8 form_PEF_SC
254	form_PEF_SC[0] = 1
255	form_PEF_SC[1] = w[1]
256	form_PEF_SC[2] = w[2]
257	form_PEF_SC[3] = w[3]
258	form_PEF_SC[4] = w[4]
259	form_PEF_SC[5] = w[5]
260	form_PEF_SC[6] = w[6]
261	form_PEF_SC[7] = 0
262
263	//setup structure factor coefficient wave
264	Make/O/D/N=6 struct_PEF_SC
265	struct_PEF_SC[0] = DiamEllip(Ras,Rbs)
266	struct_PEF_SC[1] = w[7]
267	struct_PEF_SC[2] = w[0]
268	struct_PEF_SC[3] = w[9]
269	struct_PEF_SC[4] = w[8]
270	struct_PEF_SC[5] = w[10]
271
272	//calculate each and combine
273	inten = ProlateForm(form_PEF_SC,x)
274	inten *= HayterPenfoldMSA(struct_PEF_SC,x)
275	inten *= w[0]
276	inten += w[11]
277
278	//cleanup waves
279	// Killwaves/Z form_PEF_SC,struct_PEF_SC
280
281	return (inten)
282	End
283
284
285	Proc PlotProlate_SHS(num,qmin,qmax)
286	Variable num=128,qmin=0.001,qmax=0.7
287	Prompt num "Enter number of data points for model: "
288	Prompt qmin "Enter minimum q-value (^-1) for model: "
289	Prompt qmax "Enter maximum q-value (^-1) for model: "
290
291	Make/O/D/n=(num) xwave_PEF_SHS,ywave_PEF_SHS
292	xwave_PEF_SHS = alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
293	Make/O/D coef_PEF_SHS = {0.01,100,50,110,60,1e-6,2e-6,0.05,0.2,0.0001}
294	make/o/t parameters_PEF_SHS = {"volume fraction","major core radius (A)","minor core radius (A)","major shell radius (A)","minor shell radius (A)","Contrast (core-shell) (A-2)","Constrast (shell-solvent) (A-2)","perturbation parameter (0.1)","stickiness, tau","bkg (cm-1)"}
295	Edit parameters_PEF_SHS,coef_PEF_SHS
296	ywave_PEF_SHS := Prolate_SHS(coef_PEF_SHS,xwave_PEF_SHS)
297	Display ywave_PEF_SHS vs xwave_PEF_SHS
298	ModifyGraph log=1,marker=29,msize=2,mode=4
299	Label bottom "q (\\S-1\\M)"
300	Label left "Intensity (cm\\S-1\\M)"
301
302	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
303	End
304
305	Proc PlotSmearedProlate_SHS()
306	//no input parameters necessary, it MUST use the experimental q-values
307	// from the experimental data read in from an AVE/QSIG data file
308
309	// if no gQvals wave, data must not have been loaded => abort
310	if(ResolutionWavesMissing())
311	Abort
312	endif
313
314	// Setup parameter table for model function
315	Make/O/D smear_coef_PEF_SHS = {0.01,100,50,110,60,1e-6,2e-6,0.05,0.2,0.0001}
316	make/o/t smear_parameters_PEF_SHS = {"volume fraction","major core radius (A)","minor core radius (A)","major shell radius (A)","minor shell radius (A)","Contrast (core-shell) (A-2)","Constrast (shell-solvent) (A-2)","perturbation parameter (0.1)","stickiness, tau","bkg (cm-1)"}
317	Edit smear_parameters_PEF_SHS,smear_coef_PEF_SHS
318
319	// output smeared intensity wave, dimensions are identical to experimental QSIG values
320	// make extra copy of experimental q-values for easy plotting
321	Duplicate/O $gQvals smeared_PEF_SHS,smeared_qvals
322	SetScale d,0,0,"1/cm",smeared_PEF_SHS
323
324	smeared_PEF_SHS := SmearedProlate_SHS(smear_coef_PEF_SHS,$gQvals)
325	Display smeared_PEF_SHS vs smeared_qvals
326	ModifyGraph log=1,marker=29,msize=2,mode=4
327	Label bottom "q (\\S-1\\M)"
328	Label left "Intensity (cm\\S-1\\M)"
329
330	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
331	End
332
333	Function Prolate_SHS(w,x) : FitFunc
334	Wave w
335	Variable x
336
337	Variable inten,Ras,Rbs
338	Ras = w[3] //Ras is the rotation axis
339	Rbs = w[4]
340
341	//setup form factor coefficient wave
342	Make/O/D/N=8 form_PEF_SHS
343	form_PEF_SHS[0] = 1
344	form_PEF_SHS[1] = w[1]
345	form_PEF_SHS[2] = w[2]
346	form_PEF_SHS[3] = w[3]
347	form_PEF_SHS[4] = w[4]
348	form_PEF_SHS[5] = w[5]
349	form_PEF_SHS[6] = w[6]
350	form_PEF_SHS[7] = 0
351
352	//setup structure factor coefficient wave
353	Make/O/D/N=4 struct_PEF_SHS
354	struct_PEF_SHS[0] = 0.5*DiamEllip(Ras,Rbs)
355	struct_PEF_SHS[1] = w[0]
356	struct_PEF_SHS[2] = w[7]
357	struct_PEF_SHS[3] = w[8]
358
359	//calculate each and combine
360	inten = ProlateForm(form_PEF_SHS,x)
361	inten *= StickyHS_Struct(struct_PEF_SHS,x)
362	inten *= w[0]
363	inten += w[9]
364
365	//cleanup waves
366	// Killwaves/Z form_PEF_SHS,struct_PEF_SHS
367
368	return (inten)
369	End
370
371
372	// this is all there is to the smeared calculation!
373	Function SmearedProlate_HS(w,x) :FitFunc
374	Wave w
375	Variable x
376
377	Variable ans
378	SVAR sq = gSig_Q
379	SVAR qb = gQ_bar
380	SVAR sh = gShadow
381	SVAR gQ = gQVals
382
383	//the name of your unsmeared model is the first argument
384	ans = Smear_Model_20(Prolate_HS,$sq,$qb,$sh,$gQ,w,x)
385
386	return(ans)
387	End
388
389	// this is all there is to the smeared calculation!
390	Function SmearedProlate_SW(w,x) :FitFunc
391	Wave w
392	Variable x
393
394	Variable ans
395	SVAR sq = gSig_Q
396	SVAR qb = gQ_bar
397	SVAR sh = gShadow
398	SVAR gQ = gQVals
399
400	//the name of your unsmeared model is the first argument
401	ans = Smear_Model_20(Prolate_SW,$sq,$qb,$sh,$gQ,w,x)
402
403	return(ans)
404	End
405
406	// this is all there is to the smeared calculation!
407	Function SmearedProlate_SC(w,x) :FitFunc
408	Wave w
409	Variable x
410
411	Variable ans
412	SVAR sq = gSig_Q
413	SVAR qb = gQ_bar
414	SVAR sh = gShadow
415	SVAR gQ = gQVals
416
417	//the name of your unsmeared model is the first argument
418	ans = Smear_Model_20(Prolate_SC,$sq,$qb,$sh,$gQ,w,x)
419
420	return(ans)
421	End
422
423	// this is all there is to the smeared calculation!
424	Function SmearedProlate_SHS(w,x) :FitFunc
425	Wave w
426	Variable x
427
428	Variable ans
429	SVAR sq = gSig_Q
430	SVAR qb = gQ_bar
431	SVAR sh = gShadow
432	SVAR gQ = gQVals
433
434	//the name of your unsmeared model is the first argument
435	ans = Smear_Model_20(Prolate_SHS,$sq,$qb,$sh,$gQ,w,x)
436
437	return(ans)
438	End

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