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DIFFaX.inc @ 2205

Last change on this file since 2205 was 2205, checked in by vondreele, 6 years ago
implement sequential stacking fault calculations with plotting fix PlotXY
File size: 30.9 KB

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1	************************************************************************
2	* *
3	* Copyright 1987-1995 Michael M. J. Treacy and Michael W. Deem *
4	* *
5	************************************************************************
6	***************** Source file DIFFaX.inc ****************
7	************************************************************************
8	* *
9	* This file contains the declaration of COMMON variables used *
10	* throughout DIFFaX. *
11	* *
12	* Some DIFFaX routines require static storage of variables. Not all *
13	* compilers will automatically declare variables to be static (in fact *
14	* the fortran77 standard implies that non static allocation should be *
15	* the default). To be safe, use a 'static' compiler option, if *
16	* available. Alternatively, uncomment the 'save' statement at the *
17	* beginning of the declaration section of this file, and also at the *
18	* beginning of those subroutines and functions which do not include *
19	* this file, such as RAN3. If variables are not 'saved', results will *
20	* be unpredictable. *
21	* *
22	************************************************************************
23	*********** Description of variables in COMMON **********
24	************************************************************************
25	* *
26	* d-> indicates that the variable is read in *
27	* from the user's data file. *
28	* *
29	* i-> indicates that the variable is acquired *
30	* interactively at run_time, either by *
31	* prompting the user for keyboard input, or *
32	* (if present) by reading the control file. *
33	* *
34	* s-> indicates that the variable is read in *
35	* from the atomic scattering factor data file. *
36	* Normally, this data should never change. *
37	* *
38	************************************************************************
39	********************* logical variables ********************
40	************************************************************************
41	* any_sharp - TRUE if DIFFaX suspects there are any sharp *
42	* peaks. *
43	* all_Bs_zero - TRUE when all Bs_zero(i,j) = TRUE *
44	* Bs_zero(MAX_L, MAX_L) *
45	* - TRUE if all layer stacking uncertainty factors in *
46	* one transition are all zero. *
47	* CFile - TRUE if there is a file named 'control.dif' *
48	* in the current directory. This is the so-called *
49	* 'control file' that automates the running of *
50	* DIFFaX. *
51	* check_sym - TRUE if user specified a point group symmetry *
52	* to test against. If the user's choice is *
53	* incompatible with the input data, then this *
54	* will be reset to FALSE. *
55	* debug - TRUE for printouts to appear on screen (RVD) *
56	* DoDatdump - TRUE if the user wants a dump of the data file *
57	* DoSymDump - TRUE if the user wants to dump the output of *
58	* the symmetry tests *
59	d-> finite_width - TRUE if layer widths are finite.
60	* has_l_mirror TRUE if the diffraction data has a mirror *
61	* perpendicular to c* (along fault axis) *
62	* h_mirror - TRUE if diffraction data has a mirror across *
63	* the a-c plane *
64	* hk_mirror - TRUE if diffraction data has a mirror across *
65	* the a=b, c* plane *
66	* k_mirror - TRUE if diffraction data has a mirror across *
67	* the b-c plane *
68	* intp_F - TRUE if the form factors are to be interpolated *
69	* for the purposes of the Gauss-Legendre adaptive *
70	* quadrature integration. *
71	* inf_thick - TRUE if crystal is to be treated as if it has *
72	* an infinite number of layers *
73	* one_B(MAX_L) - TRUE if all Debye-Waller factors are the *
74	* same. *
75	* one_occup(MAX_L) *
76	* - TRUE if all occupancy factors are the *
77	* same. *
78	* only_real TRUE if all layers are centrosymmetric *
79	d-> recrsv - TRUE if the recursive model is to be used to
80	* calculate diffraction from a statistical *
81	* ensemble of crystallites. *
82	d-> rndm - TRUE if 'xplcit' is TRUE, and if the user wishes
83	* the computer to generate a random sequence of *
84	* layers biassed by the transition probabilities *
85	* 'l_alpha'. *
86	* rot_only - TRUE if diffraction point group symmetry *
87	* has no vertical mirrors. *
88	* same_Bs - TRUE if all layer stacking uncertainty *
89	* factors are identical. *
90	* same_layer - TRUE if all of the explicitly defined *
91	* layers are identical. *
92	* same_rz - TRUE if all stacking vectors have the same *
93	* z-component. *
94	* there(MAX_L,MAX_L) *
95	* - TRUE if the transition j to i is non-zero *
96	d-> xplcit - TRUE if the user specifies a layer sequence
97	* explicitly. *
98	* 'recrsv' and 'xplcit' cannot both be TRUE *
99	* trim_origin - If TRUE, intensity near the origin will be *
100	* ignored for the purposes of applying *
101	* instrumental broadening. *
102	************************************************************************
103	********************** integer4 variables ********************
104	************************************************************************
105	d-> a_number(MAX_A,MAX_L)
106	* - numeric label of atom in the layer. *
107	d-> a_type(MAX_A,MAX_L)
108	* - type of each atom in each layer. *
109	* (a_type <= MAX_TA). *
110	i-> bitdepth - The bit-depth of the selected area diffraction.
111	* pattern (sadp) data. Can equal 8 or 16. *
112	d-> blurring - Type of instrumental broadening to simulate.
113	* Choices are; PS_VGT, GAUSS, LORENZ *
114	* CENTRO - numeric constant (= 1) indicating layer has *
115	* a center of symmetry. *
116	* cntrl - The device number to read input from. *
117	* If the file 'control.dif' is present, this file *
118	* becomes the default input. Otherwise, it is the *
119	* keyboard. *
120	s-> e_sf(MAX_TA) - Electron scattering factors.
121	* ELECTN - numeric constant (= 2) indicating radiation *
122	* type is electrons. *
123	i-> full_brd - 1 if full adaptive integration is to be carried
124	* out on the sharp spots. *
125	i-> full_shrp - 1 if full adaptive integration is to be carried
126	* out on the streaks. *
127	* GAUSS - numeric constant (= 1) indicating user wishes *
128	* to simulate Gaussian instrumental *
129	* broadening, with a constant half width *
130	* h_bnd - Maximum value of h to explore. *
131	* k_bnd - Maximum value of k to explore. *
132	* l_actual(MAX_L) *
133	* - Contains the layer number that layer i is *
134	* structurally identical to. If all layers are *
135	* unique, l_actual(i) = i; *
136	* else, l_actual(i) <= i. *
137	* l_cnt - Number of layers in explicit sequence. This is *
138	* tallied by DIFFaX, by counting the layers. *
139	* l_n_atoms(MAX_L) *
140	* - number of atoms in each layer *
141	d-> l_symmetry(MAX_L)
142	* - symmetry of layer (NONE or CENTRO) *
143	d-> l_seq(XP_MAX)
144	* - array containing the explicitly defined *
145	* sequence of layers. Used only if *
146	* 'xplcit' = TRUE *
147	i-> loglin - 1 if logarithmic scaling of SADP data is
148	* required *
149	* LORENZ - numeric constant (= 2) indicating user wishes *
150	* to simulate Lorentzian instrumental *
151	* broadening, with a constant half width *
152	* maxsad - Maximum intensity of sadp patterns. *
153	* n_actual - Number of unique layers ( <= n_layers). *
154	* n_atoms - Temporary variable holding the number of unique *
155	* atoms in a given layer. *
156	d-> n_layers - Number of user-defined layers. n_layers <= MAX_L
157	* NEUTRN - Numeric constant (= 1) indicating radiation *
158	* type is neutrons. *
159	* no_trials - Number of reciprocal space points to sample. *
160	* whilst evaluating diffraction symmetry. *
161	* NONE - numeric constant (= 0) indicating layer has *
162	* no center of symmetry. *
163	* PS_VGT - numeric constant (= 3) indicating user wishes *
164	* to simulate pseudo-Voigt instrumental *
165	* broadening. *
166	* PV_LRN - numeric constant (= 5) indicating user wishes *
167	* to simulate Lorentzian instrumental *
168	* broadening, with a variable half width *
169	* PV_GSS - numeric constant (= 4) indicating user wishes *
170	* to simulate Gaussian instrumental *
171	* broadening, with a variable half width *
172	d-> rad_type - Type of radiation for which to calculate
173	* diffraction intensities. Choices are; *
174	* X_RAY, NEUTRN, ELECTN *
175	* sadblock - Length of a row of SADP data *
176	d-> SymGrpNo - Numeric descriptor of diffraction symmetry.
177	* X_RAY - numeric constant (= 0) indicating radiation *
178	* type is X-rays. *
179	* *
180	************************************************************************
181	******************** character variables *******************
182	************************************************************************
183	d-> a_name(MAX_A,MAX_L)4 *
184	* - Name of each atom. DIFFaX expects 4 *
185	* characters. See file 'data.sfc' for *
186	* allowed names. *
187	* atom_l(MAX_TA) *
188	* - The name of each type of atom found in the *
189	* structure data file *
190	* cfname16 - The name of the control file containing the
191	* automated responses to DIFFaX's prompts *
192	* (usually set to 'control.dif'). *
193	d-> pnt_grp12 - Symbolic name of the point group symmetry of *
194	* the diffraction data. *
195	* sfname16 - The name of the data file containing the
196	* atomic scattering factor data (usually set to *
197	* 'data.sfc') *
198	* *
199	************************************************************************
200	*********************** real8 variables **********************
201	************************************************************************
202	* a0 - One of seven reciprocal lattice constants *
203	d-> a_B(MAX_A,MAX_L)
204	* - isotropic Debye-Waller factor for each *
205	* atom in each layer. *
206	d-> a_occup(MAX_A,MAX_L)
207	* - Occupancy of each atom in each layer. *
208	* (Normally this will lie between 0 and 1). *
209	d-> a_pos(3,MAX_A,MAX_L)
210	* - x,y,z relative coordinates of each atom *
211	* in each layer. *
212	* a_B11,a_B22,a_B33,a_B12,a_B23,a_B31 *
213	* - The average values of the r_Bij arrays *
214	* ab0 - One of seven reciprocal lattice constants *
215	* b0 - One of seven reciprocal lattice constants *
216	* bc0 - One of seven reciprocal lattice constants *
217	* bnds_wt - Equals 1.0 if rot_only is TRUE, otherwise *
218	* equals 0.5 if rot_only is FALSE (ie there is *
219	* a vertical mirror *
220	* brd_spc(MAX_SP) *
221	* - Array holding the powder diffraction data *
222	* after instrumental broadening has been *
223	* applied. *
224	* c0 - One of seven reciprocal lattice constants *
225	* ca0 - One of seven reciprocal lattice constants *
226	d-> cell_a - Unit cell a axis dimension.
227	d-> cell_b - Unit cell b axis dimension.
228	d-> cell_c - Unit cell c axis dimension.
229	d-> cell_gamma - Angle between a and b axes. Angle between b and
230	* c, and a and c axes is 90 degrees by default. *
231	* d0 - One of seven reciprocal lattice constants *
232	d-> d_theta - Angular increment in PXD spectrum.
233	* DEG2RAD - Conversion factor for degrees to radians *
234	* detune(MAX_L,MAX_L) *
235	* - Array of small positive numbers whose *
236	* purpose is to prevent the determinant of the *
237	* recursion array 'mat' from becoming zero at the *
238	* sharp peaks. This produces a singularity which *
239	* is hard to integrate accurately over. In essence, *
240	* the 'detune' parameters are small stacking *
241	* uncertainty factors. The result is to reduce *
242	* the value of l_alpha(j,i) by an amount *
243	* detune(j,i), such that the sum over the alphas *
244	* for stacking from a given layer do not quite *
245	* add to unity. *
246	* fatsWalla_hk - temporary storage for Fats-Waller factor *
247	* ffact_scale - Angular scale (radians) of array 'formfactor'. *
248	* ffhkcnst - Constant associated with the form-factor half- *
249	* width. Depends on reflection indices h and k, as *
250	* well as Wx and Wy. *
251	* ffwdth - Form factor half width in reciprocal Angstroms. *
252	* formfactor(FFACT_SIZE) *
253	* - Array containing a normalized Lorentzian profile, *
254	* the form factor due to in-plane size broadening. *
255	* The profile is Lorentzian out to N_SIGMAS half- *
256	* widths, and linear to zero from there. The linear *
257	* portion has the same gradient as the last point *
258	* of the Lorentzian portion, thus the sampling step *
259	* is governed by N_SIGMAS as well as FFACT_SIZE. *
260	* h_end - (h_end,k_end) is a vector in the *
261	* h-k plane of reciprocal space defining the *
262	* upper boundary of the wedge in reciprocal space *
263	* to integrate within. This is defined by the *
264	* symmetry of the diffraction data. *
265	* high_atom(MAX_L) *
266	* - The highest atomic z-rel position in each layer *
267	* h_start - (h_start,k_start) is a vector in the *
268	* h-k plane of reciprocal space defining the *
269	* lower boundary of the wedge in reciprocal space *
270	* to integrate within. This is defined by the *
271	* symmetry of the diffraction data. *
272	d-> FWHM - Full width half maximum of instrumental
273	* broadening. *
274	* hx_ky(MAX_A,MAX_L) *
275	* - Temporary storage of hRx + kRy, whilst *
276	* lRz is being computed along the streaks.
277	* k_end - (h_end,k_end) is a vector in the *
278	* h-k plane of reciprocal space defining the *
279	* upper boundary of the wedge in reciprocal space *
280	* to integrate within. This is defined by the *
281	* symmetry of the diffraction data. *
282	* k_start - (h_start,k_start) is a vector in the *
283	* h-k plane of reciprocal space defining the *
284	* lower boundary of the wedge in reciprocal space *
285	* to integrate within. This is defined by the *
286	* symmetry of the diffraction data. *
287	d-> l_alpha(MAX_L,MAX_L)
288	* - Array of layer transition probabilities. *
289	* The order is (column, row). *
290	* l_bnd - Maximum value of l to explore. *
291	* l_g(MAX_L) - Array of layer existence probabilities. *
292	* These are determined by the transition *
293	* probabilities 'l_alpha' entered by the user. *
294	* low_atom(MAX_L) *
295	* - The lowest atomic z-rel position in each layer *
296	d-> l_r(3,MAX_L,MAX_L)
297	* - Array of layer stacking vectors. *
298	* The order is (column, row). *
299	* l_rz - Value of Rz if same_rz = TRUE. *
300	d-> lambda - Radiation wavelength.
301	* max_angle - Maximum angle that intensity information is to *
302	* be taken from for the purposes of evaluating *
303	* diffraction symmetry. *
304	* max_var - Maximum mean variation of intensities when a *
305	* given symmetry operator was applied. *
306	* mltplcty - 1/mltplcty is the fraction of reciprocal space *
307	* necessary to integrate over, as determined by *
308	* the diffraction point group symmetry. *
309	s-> n_sf(MAX_TA) - Neutron scattering factors.
310	* PI - The value of pi, 3.141592653589793..... *
311	* PI2 - The value of 2pi
312	d-> pv_gamma - Pseudo-Voigt gamma parameter.
313	d-> pv_u - Pseudo-Voigt u parameter.
314	d-> pv_v - Pseudo-Voigt v parameter.
315	d-> pv_w - Pseudo-Voigt w parameter.
316	d-> r_B11(MAX_L,MAX_L)
317	d-> r_B22(MAX_L,MAX_L)
318	d-> r_B33(MAX_L,MAX_L)
319	d-> r_B12(MAX_L,MAX_L)
320	d-> r_B23(MAX_L,MAX_L)
321	d-> r_B31(MAX_L,MAX_L)
322	* - The 6 components of the anisotropic layer *
323	* stacking uncertainties. These are *
324	* equivalent to the atomic Debye-Waller *
325	* factors, except they apply to the stacking *
326	* vectors. These parameters allow for *
327	* 'turbostratic' disorder such as is found *
328	* in liquid crystals. These parameters are *
329	* optional, and can be entered by the user *
330	* in the PARAMETERS section enclosed in *
331	* parentheses. *
332	* RAD2DEG - Conversion factor for radians to degrees *
333	* scaleint - Intensity scaling factor used in calculating *
334	* the selected area diffraction patterns. *
335	* spec(MAX_SP) - Array holding the unbroadened powder *
336	* diffraction data. This array also holds *
337	* the SADP image data. *
338	d-> th2_max - Upper bound of angle in PXD spectrum.
339	d-> th2_min - Lower bound of angle in PXD spectrum.
340	* theta1 - angle relative to (1,0,0) of lower wedge bound *
341	* theta2 - angle relative to (1,0,0) of upper wedge bound *
342	d-> tolerance - Maximum deviation that intensities can have
343	* from symmetry related points if intensities are *
344	* to be considered equal. *
345	* tiny_inty - a small intensity value used in the diffraction *
346	* symmetry checking routines. Intensities lower *
347	* than tiny_inty are treated as being close to zero.*
348	* - X-ray scattering factors. *
349	s-> x_sf(9,MAX_TA)
350	* - X-ray scattering factors. *
351	i-> Wa - In-plane width of crystal along a-direction.
352	i-> Wb - In-plane width of crystal perpendicular to
353	* a-direction. Wx and Wy in Angstroms. *
354	* *
355	************************************************************************
356	********************* complex16 variables ********************
357	************************************************************************
358	* l_phi(MAX_L,MAX_L) *
359	* - Phases of components of 'mat' *
360	* mat(MAX_L,MAX_L) *
361	* - Recursion matrix relating the scattering *
362	* from crystals centered on different layers *
363	* mat1(MAX_L,MAX_L) *
364	* - Storage for intermediate 'mat' results. *
365	* wavefn - Coherent wavefunction calculated for an *
366	* explicitly defined sequence of layers (if *
367	* requested) *
368	* *
369	************************************************************************
370	************* Declaration of COMMON variables ************
371	************************************************************************
372	*
373	* save
374	*
375	character*4 a_name(MAX_A,MAX_L), atom_l(MAX_TA)
376	character*12 pnt_grp
377	* character*16 sfname, cfname
378	*
379	logical one_B(MAX_L), one_occup(MAX_L), Bs_zero(MAX_L, MAX_L),
380	\| there(MAX_L,MAX_L)
381	logical only_real, same_Bs, all_Bs_zero, rot_only, CFile,
382	\| DoDatdump, DoSymDump, intp_F, trim_origin, recrsv,
383	\| xplcit, rndm, inf_thick, has_l_mirror, h_mirror,
384	\| k_mirror, hk_mirror, check_sym, same_rz, any_sharp,
385	\| same_layer, finite_width,debug
386	*
387	integer*4 l_seq(XP_MAX), pow(MAX_BIN), a_type(MAX_A,MAX_L),
388	\| l_n_atoms(MAX_L), l_symmetry(MAX_L), l_actual(MAX_L),
389	\| a_number(MAX_A,MAX_L), e_sf(MAX_TA)
390	integer*4 SymGrpNo, no_trials, h_bnd, k_bnd, cntrl, max_pow,
391	\| l_cnt,full_brd, full_shrp, sadblock, loglin, bitdepth,
392	\| rad_type, n_layers, n_actual, blurring, n_atoms, maxsad
393	integer*4 NONE, CENTRO, GAUSS, LORENZ, PS_VGT, PV_GSS, PV_LRN,
394	\| X_RAY, NEUTRN, ELECTN
395	*
396	real*8 l_alpha(MAX_L,MAX_L), l_r(3,MAX_L,MAX_L), l_g(MAX_L),
397	\| a_pos(3,MAX_A,MAX_L), a_B(MAX_A,MAX_L),
398	\| a_occup(MAX_A,MAX_L), high_atom(MAX_L), low_atom(MAX_L),
399	\| r_B11(MAX_L,MAX_L),r_B22(MAX_L,MAX_L),r_B33(MAX_L,MAX_L),
400	\| r_B12(MAX_L,MAX_L),r_B23(MAX_L,MAX_L),r_B31(MAX_L,MAX_L),
401	\| hx_ky(MAX_A,MAX_L), spec(MAX_SP), brd_spc(MAX_SP),
402	\| detune(MAX_L,MAX_L), x_sf(9,MAX_TA)
403	real*8 a_B11,a_B22,a_B33,a_B12,a_B23,a_B31
404	real*8 tolerance, max_var, max_angle, l_bnd, l_rz,
405	\| PI, PI2, RAD2DEG, DEG2RAD, scaleint, brightness, lambda,
406	\| th2_min, th2_max, d_theta, h_start, k_start,h_end, k_end,
407	\| cell_a, cell_b, cell_c, cell_gamma, pv_u, pv_v, pv_w,
408	\| pv_gamma, FWHM, mltplcty, bnds_wt, theta1, theta2, a0, b0,
409	\| c0, d0, ab0, bc0, ca0, tiny_inty, fatsWalla_hk
410	real*8 formfactor(FFACT_SIZE),ffact_scale,Wa,Wb,ffhkcnst,ffwdth
411	real*8 n_sf(MAX_TA)
412	*
413	complex*16 mat(MAX_L,MAX_L), mat1(MAX_L,MAX_L),
414	\| l_phi(MAX_L,MAX_L), wavefn
415	*
416	common /chars1/ a_name, atom_l
417	common /chars2/ pnt_grp
418	* common /chars3/ sfname, cfname
419	*
420	common /logic1/ one_B, one_occup, Bs_zero, there
421	common /logic2/ only_real, same_Bs, all_Bs_zero, rot_only, CFile,
422	\| DoDatdump, DoSymDump, intp_F, trim_origin,
423	\| recrsv, xplcit, rndm, inf_thick, has_l_mirror,
424	\| h_mirror, k_mirror, hk_mirror, check_sym,
425	\| same_rz, any_sharp, same_layer, finite_width,
426	\| debug
427	*
428	common /integ1/ l_seq, pow, a_type, l_n_atoms, l_symmetry,
429	\| l_actual, a_number, e_sf
430	common /integ2/ SymGrpNo, no_trials, h_bnd, k_bnd, cntrl,
431	\| max_pow, l_cnt, full_brd, full_shrp, sadblock,
432	\| loglin, bitdepth, rad_type, n_layers, n_actual,
433	\| blurring, n_atoms, maxsad
434	*
435	*The common block /consts/ is initialized in the block data section
436	common /consts/ NONE, CENTRO, GAUSS, LORENZ, PS_VGT, PV_GSS,
437	\| PV_LRN, X_RAY, NEUTRN, ELECTN
438	*
439	common /reals1/ l_alpha, l_r, l_g, a_pos, a_B,a_occup, high_atom,
440	\| low_atom, r_B11,r_B22,r_B33, r_B12,r_B23,r_B31,
441	\| hx_ky,spec, brd_spc, detune, x_sf
442	common /reals2/ a_B11,a_B22,a_B33,a_B12,a_B23,a_B31
443	common /reals3/ tolerance, max_var, max_angle, l_bnd, l_rz,
444	\| PI, PI2, RAD2DEG, DEG2RAD, scaleint,
445	\| brightness, lambda, th2_min, th2_max, d_theta,
446	\| h_start, k_start,h_end, k_end, cell_a, cell_b,
447	\| cell_c, cell_gamma, pv_u, pv_v, pv_w, pv_gamma,
448	\| FWHM, mltplcty, bnds_wt, theta1, theta2, a0, b0,
449	\| c0, d0, ab0, bc0, ca0, tiny_inty, fatsWalla_hk
450	common /reals4/ formfactor, ffact_scale, Wa, Wb, ffhkcnst, ffwdth
451	*
452	common /cmplx1/ mat, mat1, l_phi, wavefn
453	*
454	equivalence (n_sf, x_sf)
455	*

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