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Sphere_and_Struct.ipf @ 92

Last change on this file since 92 was 42, checked in by srkline, 16 years ago
initial checkin of Analysis v.3.00 files
File size: 12.3 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
5	#include "Sphere"
6
7	#include "HardSphereStruct"
8	#include "HPMSA"
9	#include "SquareWellStruct"
10	#include "StickyHardSphereStruct"
11
12	Proc PlotSphere_HS(num,qmin,qmax)
13	Variable num=256,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 the normal model waves
19	Make/O/D/n=(num) xwave_S_HS,ywave_S_HS
20	xwave_S_HS = alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
21	Make/O/D coef_S_HS = {0.1,60,1e-6,0.01}
22	make/o/t parameters_S_HS = {"volume fraction","Radius (A)","contrast (-2)","bkgd (cm-1)"}
23	Edit/K=1 parameters_S_HS,coef_S_HS
24	ywave_S_HS := Sphere_HS(coef_S_HS,xwave_S_HS)
25	Display/K=1 ywave_S_HS vs xwave_S_HS
26	ModifyGraph log=1,marker=29,msize=2,mode=4
27	Label bottom "q (\\S-1\\M)"
28	Label left "Intensity (cm\\S-1\\M)"
29
30	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
31	End
32
33	Proc PlotSmearedSphere_HS()
34	//no input parameters necessary, it MUST use the experimental q-values
35	// from the experimental data read in from an AVE/QSIG data file
36
37	// if no gQvals wave, data must not have been loaded => abort
38	if(ResolutionWavesMissing())
39	Abort
40	endif
41
42	// Setup parameter table for model function
43	Make/O/D smear_coef_S_HS = {0.1,60,1e-6,0.01}
44	make/o/t smear_parameters_S_HS = {"volume fraction","Radius (A)","contrast (-2)","bkgd (cm-1)"}
45	Edit smear_parameters_S_HS,smear_coef_S_HS
46
47	// output smeared intensity wave, dimensions are identical to experimental QSIG values
48	// make extra copy of experimental q-values for easy plotting
49	Duplicate/O $gQvals smeared_S_HS,smeared_qvals
50	SetScale d,0,0,"1/cm",smeared_S_HS
51
52	smeared_S_HS := SmearedSphere_HS(smear_coef_S_HS,$gQvals)
53	Display smeared_S_HS vs smeared_qvals
54	ModifyGraph log=1,marker=29,msize=2,mode=4
55	Label bottom "q (\\S-1\\M)"
56	Label left "Intensity (cm\\S-1\\M)"
57
58	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
59	End
60
61	Function Sphere_HS(w,x) : FitFunc
62	Wave w
63	Variable x
64
65	Variable inten
66
67	//setup form factor coefficient wave
68	Make/O/D/N=4 form_S_HS
69	form_S_HS[0] = 1
70	form_S_HS[1] = w[1]
71	form_S_HS[2] = w[2]
72	form_S_HS[3] = 0
73
74	//setup structure factor coefficient wave
75	Make/O/D/N=2 struct_S_HS
76	struct_S_HS[0] = w[1]
77	struct_S_HS[1] = w[0]
78
79	//calculate each and combine
80	inten = SphereForm(form_S_HS,x)
81	inten *= HardSphereStruct(struct_S_HS,x)
82	inten *= w[0]
83	inten += w[3]
84
85	//cleanup waves
86	//Killwaves/Z form_S_HS,struct_S_HS
87
88	return (inten)
89	End
90
91	/////////////////////////////////
92	Proc PlotSphere_SW(num,qmin,qmax)
93	Variable num=256,qmin=0.001,qmax=0.7
94	Prompt num "Enter number of data points for model: "
95	Prompt qmin "Enter minimum q-value (^-1) for model: "
96	Prompt qmax "Enter maximum q-value (^-1) for model: "
97
98	///
99	Make/O/D/N=4 form_S_SW
100	Make/O/D/N=4 struct_S_SW
101	///
102	Make/O/D/n=(num) xwave_S_SW,ywave_S_SW
103	xwave_S_SW = alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
104	Make/O/D coef_S_SW = {0.1,60,1e-6,1.0,1.2,0.01}
105	make/o/t parameters_S_SW = {"volume fraction","Radius (A)","contrast (-2)","well depth (kT)","well width (diam.)","bkgd (cm-1)"}
106	Edit/K=1 parameters_S_SW,coef_S_SW
107	ywave_S_SW := Sphere_SW(coef_S_SW,xwave_S_SW)
108	Display/K=1 ywave_S_SW vs xwave_S_SW
109	ModifyGraph log=1,marker=29,msize=2,mode=4
110	Label bottom "q (\\S-1\\M)"
111	Label left "Intensity (cm\\S-1\\M)"
112
113	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
114	End
115
116	Proc PlotSmearedSphere_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_S_SW = {0.1,60,1e-6,1.0,1.2,0.01}
127	make/o/t smear_parameters_S_SW = {"volume fraction","Radius (A)","contrast (-2)","well depth (kT)","well width (diam.)","bkgd (cm-1)"}
128	Edit smear_parameters_S_SW,smear_coef_S_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 $gQvals smeared_S_SW,smeared_qvals
133	SetScale d,0,0,"1/cm",smeared_S_SW
134
135	smeared_S_SW := SmearedSphere_SW(smear_coef_S_SW,$gQvals)
136	Display smeared_S_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)) $WinName(0,2)
142	End
143
144	Function Sphere_SW(w,x) : FitFunc
145	Wave w
146	Variable x
147
148	Variable inten
149
150	//setup form factor coefficient wave
151	Make/O/D/N=4 form_S_SW
152	form_S_SW[0] = 1
153	form_S_SW[1] = w[1]
154	form_S_SW[2] = w[2]
155	form_S_SW[3] = 0
156
157	//setup structure factor coefficient wave
158	Make/O/D/N=4 struct_S_SW
159	struct_S_SW[0] = w[1]
160	struct_S_SW[1] = w[0]
161	struct_S_SW[2] = w[3]
162	struct_S_SW[3] = w[4]
163
164	//calculate each and combine
165	inten = SphereForm(form_S_SW,x)
166	inten *= SquareWellStruct(struct_S_SW,x)
167	inten *= w[0]
168	inten += w[5]
169
170	//cleanup waves
171	//Killwaves/Z form_S_SW,struct_S_SW
172
173	return (inten)
174	End
175
176	/////////////////////////////////
177	Proc PlotSphere_SC(num,qmin,qmax)
178	Variable num=256,qmin=0.001,qmax=0.7
179	Prompt num "Enter number of data points for model: "
180	Prompt qmin "Enter minimum q-value (^-1) for model: "
181	Prompt qmax "Enter maximum q-value (^-1) for model: "
182
183	if (DataFolderExists("root:HayPenMSA"))
184	Make/O/D/N=17 root:HayPenMSA:gMSAWave
185	else
186	NewDataFolder root:HayPenMSA
187	Make/O/D/N=17 root:HayPenMSA:gMSAWave
188	endif
189
190	///
191	Make/O/D/n=(num) xwave_S_SC,ywave_S_SC
192	xwave_S_SC = alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
193	Make/O/D coef_S_SC = {0.2,50,3e-6,20,0,298,78,0.0001}
194	make/o/t parameters_S_SC = {"volume fraction","Radius (A)","contrast (-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","bkgd (cm-1)"}
195	Edit/K=1 parameters_S_SC,coef_S_SC
196	ywave_S_SC := Sphere_SC(coef_S_SC,xwave_S_SC)
197	Display/K=1 ywave_S_SC vs xwave_S_SC
198	ModifyGraph log=1,marker=29,msize=2,mode=4
199	Label bottom "q (\\S-1\\M)"
200	Label left "Intensity (cm\\S-1\\M)"
201
202	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
203	End
204
205	Proc PlotSmearedSphere_SC()
206	//no input parameters necessary, it MUST use the experimental q-values
207	// from the experimental data read in from an AVE/QSIG data file
208
209	// if no gQvals wave, data must not have been loaded => abort
210	if(ResolutionWavesMissing())
211	Abort
212	endif
213
214	if (DataFolderExists("root:HayPenMSA"))
215	Make/O/D/N=17 root:HayPenMSA:gMSAWave
216	else
217	NewDataFolder root:HayPenMSA
218	Make/O/D/N=17 root:HayPenMSA:gMSAWave
219	endif
220
221	// Setup parameter table for model function
222	Make/O/D smear_coef_S_SC = {0.2,50,3e-6,20,0,298,78,0.0001}
223	make/o/t smear_parameters_S_SC = {"volume fraction","Radius (A)","contrast (-2)","charge","movalent salt(M)","Temperature (K)","dielectric const","bkgd (cm-1)"}
224	Edit smear_parameters_S_SC,smear_coef_S_SC
225
226	// output smeared intensity wave, dimensions are identical to experimental QSIG values
227	// make extra copy of experimental q-values for easy plotting
228	Duplicate/O $gQvals smeared_S_SC,smeared_qvals
229	SetScale d,0,0,"1/cm",smeared_S_SC
230
231	smeared_S_SC := SmearedSphere_SC(smear_coef_S_SC,$gQvals)
232	Display smeared_S_SC vs smeared_qvals
233	ModifyGraph log=1,marker=29,msize=2,mode=4
234	Label bottom "q (\\S-1\\M)"
235	Label left "Intensity (cm\\S-1\\M)"
236
237	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
238	End
239
240	Function Sphere_SC(w,x) : FitFunc
241	Wave w
242	Variable x
243
244	// Variable timer=StartMSTimer
245	Variable inten
246
247	//setup form factor coefficient wave
248	Make/O/D/N=4 form_S_SC
249	form_S_SC[0] = 1
250	form_S_SC[1] = w[1]
251	form_S_SC[2] = w[2]
252	form_S_SC[3] = 0
253
254	//setup structure factor coefficient wave
255	Make/O/D/N=6 struct_S_SC
256	struct_S_SC[0] = 2*w[1] //diameter
257	struct_S_SC[1] = w[3]
258	struct_S_SC[2] = w[0]
259	struct_S_SC[3] = w[5]
260	struct_S_SC[4] = w[4]
261	struct_S_SC[5] = w[6]
262
263	//calculate each and combine
264	inten = SphereForm(form_S_SC,x)
265	inten *= HayterPenfoldMSA(struct_S_SC,x)
266	inten *= w[0]
267	inten += w[7]
268
269	//cleanup waves
270	//Killwaves/Z form_S_SC,struct_S_SC
271	//Print "ps elapsed time = ",StopMSTimer(timer)
272	return (inten)
273	End
274
275	/////////////////////////////////
276	Proc PlotSphere_SHS(num,qmin,qmax)
277	Variable num=256,qmin=0.001,qmax=0.7
278	Prompt num "Enter number of data points for model: "
279	Prompt qmin "Enter minimum q-value (^-1) for model: "
280	Prompt qmax "Enter maximum q-value (^-1) for model: "
281
282	///
283	Make/O/D/N=4 form_S_SHS
284	Make/O/D/N=4 struct_S_SHS
285	///
286	Make/O/D/n=(num) xwave_S_SHS,ywave_S_SHS
287	xwave_S_SHS = alog(log(qmin) + x*((log(qmax)-log(qmin))/num))
288	Make/O/D coef_S_SHS = {0.1,60,1e-6,0.05,0.2,0.01}
289	make/o/t parameters_S_SHS = {"volume fraction","Radius (A)","contrast (-2)","perturbation parameter (0.1)","stickiness, tau","bkgd (cm-1)"}
290	Edit/K=1 parameters_S_SHS,coef_S_SHS
291	ywave_S_SHS := Sphere_SHS(coef_S_SHS,xwave_S_SHS)
292	Display/K=1 ywave_S_SHS vs xwave_S_SHS
293	ModifyGraph log=1,marker=29,msize=2,mode=4
294	Label bottom "q (\\S-1\\M)"
295	Label left "Intensity (cm\\S-1\\M)"
296
297	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
298	End
299
300	Proc PlotSmearedSphere_SHS()
301	//no input parameters necessary, it MUST use the experimental q-values
302	// from the experimental data read in from an AVE/QSIG data file
303
304	// if no gQvals wave, data must not have been loaded => abort
305	if(ResolutionWavesMissing())
306	Abort
307	endif
308
309	// Setup parameter table for model function
310	Make/O/D smear_coef_S_SHS = {0.1,60,1e-6,0.05,0.2,0.01}
311	make/o/t smear_parameters_S_SHS = {"volume fraction","Radius (A)","contrast (-2)","perturbation parameter (0.1)","stickiness, tau","bkgd (cm-1)"}
312	Edit smear_parameters_S_SHS,smear_coef_S_SHS
313
314	// output smeared intensity wave, dimensions are identical to experimental QSIG values
315	// make extra copy of experimental q-values for easy plotting
316	Duplicate/O $gQvals smeared_S_SHS,smeared_qvals
317	SetScale d,0,0,"1/cm",smeared_S_SHS
318
319	smeared_S_SHS := SmearedSphere_SHS(smear_coef_S_SHS,$gQvals)
320	Display smeared_S_SHS vs smeared_qvals
321	ModifyGraph log=1,marker=29,msize=2,mode=4
322	Label bottom "q (\\S-1\\M)"
323	Label left "Intensity (cm\\S-1\\M)"
324
325	AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2)
326	End
327
328	Function Sphere_SHS(w,x) : FitFunc
329	Wave w
330	Variable x
331
332	Variable inten
333
334	//setup form factor coefficient wave
335	Make/O/D/N=4 form_S_SHS
336	form_S_SHS[0] = 1
337	form_S_SHS[1] = w[1]
338	form_S_SHS[2] = w[2]
339	form_S_SHS[3] = 0
340
341	//setup structure factor coefficient wave
342	Make/O/D/N=4 struct_S_SHS
343	struct_S_SHS[0] = w[1]
344	struct_S_SHS[1] = w[0]
345	struct_S_SHS[2] = w[3]
346	struct_S_SHS[3] = w[4]
347
348	//calculate each and combine
349	inten = SphereForm(form_S_SHS,x)
350	inten *= StickyHS_Struct(struct_S_SHS,x)
351	inten *= w[0]
352	inten += w[5]
353
354	//cleanup waves
355	//Killwaves/Z form_S_SHS,struct_S_SHS
356
357	return (inten)
358	End
359
360
361
362	// this is all there is to the smeared calculation!
363	Function SmearedSphere_HS(w,x) :FitFunc
364	Wave w
365	Variable x
366
367	Variable ans
368	SVAR sq = gSig_Q
369	SVAR qb = gQ_bar
370	SVAR sh = gShadow
371	SVAR gQ = gQVals
372
373	//the name of your unsmeared model is the first argument
374	ans = Smear_Model_20(Sphere_HS,$sq,$qb,$sh,$gQ,w,x)
375
376	return(ans)
377	End
378
379	// this is all there is to the smeared calculation!
380	Function SmearedSphere_SW(w,x) :FitFunc
381	Wave w
382	Variable x
383
384	Variable ans
385	SVAR sq = gSig_Q
386	SVAR qb = gQ_bar
387	SVAR sh = gShadow
388	SVAR gQ = gQVals
389
390	//the name of your unsmeared model is the first argument
391	ans = Smear_Model_20(Sphere_SW,$sq,$qb,$sh,$gQ,w,x)
392
393	return(ans)
394	End
395
396	// this is all there is to the smeared calculation!
397	Function SmearedSphere_SC(w,x) :FitFunc
398	Wave w
399	Variable x
400
401	Variable ans
402	SVAR sq = gSig_Q
403	SVAR qb = gQ_bar
404	SVAR sh = gShadow
405	SVAR gQ = gQVals
406
407	//the name of your unsmeared model is the first argument
408	ans = Smear_Model_20(Sphere_SC,$sq,$qb,$sh,$gQ,w,x)
409
410	return(ans)
411	End
412
413	// this is all there is to the smeared calculation!
414	Function SmearedSphere_SHS(w,x) :FitFunc
415	Wave w
416	Variable x
417
418	Variable ans
419	SVAR sq = gSig_Q
420	SVAR qb = gQ_bar
421	SVAR sh = gShadow
422	SVAR gQ = gQVals
423
424	//the name of your unsmeared model is the first argument
425	ans = Smear_Model_20(Sphere_SHS,$sq,$qb,$sh,$gQ,w,x)
426
427	return(ans)
428	End

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