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38 package ffx.xray.scatter;
39
40 public class XrayParametersCCTBX {
41
42
43
44
45 public static final String[] atoms = {
46 "Be2+", "Mg2+", "Al3+", "Si4+", "Ca2+", "Sc3+",
47 "Ti2+", "Ti3+", "Ti4+", "V2+", "V3+", "V5+", "Cr2+", "Cr3+", "Mn2+",
48 "Mn3+", "Mn4+", "Fe2+", "Fe3+", "Co2+", "Co3+", "Ni2+", "Ni3+",
49 "Cu2+", "Zn2+", "Ga3+", "Ge4+", "Sr2+", "Y3+", "Zr4+", "Nb3+",
50 "Nb5+", "Mo3+", "Mo6+", "Ru3+", "Ru4+", "Rh3+", "Rh4+", "Pd2+",
51 "Pd4+", "Ag2+", "Cd2+", "In3+", "Sn2+", "Sn4+", "Sb3+", "Sb5+",
52 "Hg2+", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne",
53 "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc",
54 "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga",
55 "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb",
56 "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb",
57 "Te", "I", "Xe", "Hg"
58 };
59
60
61
62
63 public static final String[] atomsi = {
64 "4_2", "12_2", "13_3", "14_4", "20_2",
65 "21_3", "22_2", "22_3", "22_4", "23_2", "23_3", "23_5", "24_2",
66 "24_3", "25_2", "25_3", "25_4", "26_2", "26_3", "27_2", "27_3",
67 "28_2", "28_3", "29_2", "30_2", "31_3", "32_4", "38_2", "39_3",
68 "40_4", "41_3", "41_5", "42_3", "42_6", "44_3", "44_4", "45_3",
69 "45_4", "46_2", "46_4", "47_2", "48_2", "49_3", "50_2", "50_4",
70 "51_3", "51_5", "80_2", "1", "2", "3", "4", "5", "6", "7",
71 "8", "9", "10", "11", "12", "13", "14", "15", "16", "17", "18",
72 "19", "20", "21", "22", "23", "24", "25", "26", "27", "28",
73 "29", "30", "31", "32", "33", "34", "35", "36", "37", "38",
74 "39", "40", "41", "42", "43", "44", "45", "46", "47", "48",
75 "49", "50", "51", "52", "53", "54", "80"
76 };
77
78
79
80
81 public static final double[][][] ffactors = {
82 {
83 {114},
84 {1.05674999997, 0.644323530897, 0.298305313502},
85 {1.10072695216, 3.30968118776, 0.263851354839}
86 },
87 {
88 {115},
89 {4.36297453919, 3.95402186199, 1.67261115359},
90 {5.84416794424, 2.0522287083, 0.0990905852289}
91 },
92 {
93 {116},
94 {4.1982011524, 4.10980380127, 1.68447184661},
95 {1.73308116771, 4.58815466909, 0.0858298380754}
96 },
97 {
98 {117},
99 {4.47168612436, 3.87243074662, 1.66071703302},
100 {1.44515163245, 3.79224664386, 0.0714406145137}
101 },
102 {
103 {118},
104 {9.00614617514, 7.11474468263, 1.85112246997},
105 {11.5043846011, 0.730949041574, 0.0473828343711}
106 },
107 {
108 {119},
109 {9.16075817591, 7.1050465418, 1.71459201986},
110 {9.35476737709, 0.620771447674, 0.0342761622543}
111 },
112 {
113 {120},
114 {7.93431359573, 7.75702894924, 4.27186054645},
115 {0.344341308343, 12.0850676027, 4.28886237826}
116 },
117 {
118 {121},
119 {10.0039669344, 6.48634784642, 2.47486846392},
120 {8.68083236931, 0.63076461812, 0.080571202237}
121 },
122 {
123 {122},
124 {9.30135876449, 7.07501002111, 1.60674098372},
125 {7.7294767073, 0.529160463879, 0.026439065502}
126 },
127 {
128 {123},
129 {7.97543708242, 7.63636302328, 5.34474255061},
130 {0.309079820533, 11.6025702687, 4.25903863771}
131 },
132 {
133 {124},
134 {8.18999077376, 7.90783514463, 3.88300169133},
135 {9.4272329602, 0.307235108471, 3.6928463073}
136 },
137 {
138 {125},
139 {9.35615562168, 7.03336806389, 1.60169919909},
140 {6.58156213681, 0.47100169955, 0.0241326952344}
141 },
142 {
143 {126},
144 {7.99912950446, 7.38596545164, 6.58011100415},
145 {0.283923739083, 4.4824019183, 12.0615843142}
146 },
147 {
148 {127},
149 {8.70462787589, 7.86457501857, 4.40400027591},
150 {8.79040932546, 0.275593957027, 3.39537512496}
151 },
152 {
153 {128},
154 {9.56593817028, 8.07602885623, 5.33445562929},
155 {4.56386883527, 0.259145646999, 12.8970300261}
156 },
157 {
158 {129},
159 {7.89836965773, 7.08191595383, 7.00167267967},
160 {0.251091897431, 9.28582994856, 3.8036260062}
161 },
162 {
163 {130},
164 {8.78159491796, 7.82567400183, 4.37597058338},
165 {7.25270024967, 0.247385674714, 3.06034043675}
166 },
167 {
168 {131},
169 {10.7556787804, 8.08468656259, 5.13923400598},
170 {4.30170995299, 0.237147049617, 12.6864130192}
171 },
172 {
173 {132},
174 {11.1450231671, 7.57801275896, 4.22386820999},
175 {7.10765696463, 0.214122838685, 2.25363704097}
176 },
177 {
178 {133},
179 {9.30087028578, 7.86055043642, 7.79103605212},
180 {3.34124560949, 0.207379836561, 9.72882671072}
181 },
182 {
183 {134},
184 {9.35811523679, 7.88288171805, 6.7382513407},
185 {3.45256987642, 0.209910830837, 8.73850168377}
186 },
187 {
188 {135},
189 {10.9574548068, 7.91364440258, 7.09037754465},
190 {3.30397344741, 0.193332220057, 9.84576083535}
191 },
192 {
193 {136},
194 {9.03277595215, 8.16707734383, 7.76819167497},
195 {2.96007681004, 7.67163956047, 0.188408691652}
196 },
197 {
198 {137},
199 {12.359628475, 7.87131386986, 6.73863127449},
200 {3.18130979285, 0.178269967352, 9.74802018078}
201 },
202 {
203 {138},
204 {13.4378597184, 7.98154466967, 6.5512483394},
205 {3.02261523908, 0.1687408754, 9.55493525266}
206 },
207 {
208 {139}, {11.4539, 8.90972752105, 7.60276831073},
209 {2.37794666223, 6.59530146321, 0.142862536768}
210 },
211 {
212 {140},
213 {13.8480203642, 7.75041063864, 6.39192497212},
214 {2.4567640923, 0.137907723422, 6.46766456568}
215 },
216 {
217 {141},
218 {18.0767914951, 10.2422601571, 7.64105919371},
219 {1.56063518321, 15.475201363, 0.0908340434334}
220 },
221 {
222 {142},
223 {17.9433074992, 10.5236761903, 7.50305231095},
224 {1.40475303467, 12.9752454537, 0.0824340965413}
225 },
226 {
227 {143},
228 {17.7734133861, 10.7877635507, 7.41457517106},
229 {1.26744992396, 11.0724056318, 0.0764947481608}
230 },
231 {
232 {144},
233 {17.6183400651, 11.881198903, 8.43509868407},
234 {1.31193510861, 12.7973587692, 0.105008616681}
235 },
236 {
237 {145},
238 {17.7398863368, 10.9188297535, 7.32567504128},
239 {1.160593637, 9.69655399567, 0.0710750543894}
240 },
241 {
242 {146},
243 {18.3188870634, 13.0152411164, 7.58377586849},
244 {1.14468107806, 12.0720126341, 0.072546006161}
245 },
246 {
247 {147},
248 {17.6781713727, 11.0390849019, 7.27524687075},
249 {1.06872809116, 8.57978579159, 0.0667266185651}
250 },
251 {
252 {148},
253 {18.3425380073, 14.9935363225, 7.56968941267},
254 {0.990303247192, 10.8757033155, 0.0658550377396}
255 },
256 {
257 {149},
258 {18.2136421714, 14.4015964784, 7.32335925891},
259 {0.953792258618, 9.83764291281, 0.0610368319049}
260 },
261 {
262 {150},
263 {15.5169232348, 14.6084670706, 11.7836912415},
264 {10.5233527721, 1.19805976888, 0.173293763471}
265 },
266 {
267 {151},
268 {18.2500753825, 15.4398316764, 7.24317937151},
269 {0.883340061883, 9.34400156369, 0.0566949236825}
270 },
271 {
272 {152},
273 {21.4258951173, 12.2630134383, 10.2462505043},
274 {0.382415912786, 13.6148868752, 3.88227600024}
275 },
276 {
277 {153},
278 {18.2501716117, 16.4875851039, 7.19092695047},
279 {0.820905236411, 8.85744233571, 0.0533496503559}
280 },
281 {
282 {154},
283 {21.1212947884, 13.6396062605, 10.1654365258},
284 {0.349668807221, 12.3702805418, 3.44568968188}
285 },
286 {
287 {155},
288 {20.8284525128, 15.0096107479, 10.0792911382},
289 {0.320672873475, 11.3005350502, 3.06922248664}
290 },
291 {
292 {156},
293 {20.1774443662, 16.9816497138, 8.77051768304},
294 {0.288373343583, 9.13033692607, 2.35002850502}
295 },
296 {
297 {157},
298 {22.1164438441, 18.4102698652, 7.39983890917},
299 {0.312440051695, 4.73418318858, 19.5310272638}
300 },
301 {
302 {158},
303 {20.9547831947, 18.1555765089, 6.81840971331},
304 {7.0152600456, 0.605887177524, 0.0401455609886}
305 },
306 {
307 {159},
308 {21.9870799745, 18.1894285843, 7.77246946156},
309 {0.294069193351, 4.28026514278, 16.4477064302}
310 },
311 {
312 {160},
313 {21.1518685061, 17.9939494168, 6.78998333403},
314 {6.32805369701, 0.566290989365, 0.0381542687902}
315 },
316 {
317 {161},
318 {30.112436978, 28.6235543927, 19.1340014396},
319 {1.77440063269, 0.184015028333, 12.1530773066}
320 },
321 {
322 {162},
323 {0.502196691881, 0.373818972889, 0.123052629233},
324 {13.478927669, 38.6665372038, 3.38304689207}
325 },
326 {
327 {163},
328 {1.08189530121, 0.467245206939, 0.4501601147},
329 {6.70265036943, 19.957676141, 1.5821652553}
330 },
331 {
332 {164},
333 {1.07146599943, 1.05534384128, 0.863685495839},
334 {4.30327380157, 114.129734127, 1.03599382371}
335 },
336 {
337 {165},
338 {2.06778108412, 1.03403401833, 0.878360479364},
339 {54.3775616887, 2.21128244408, 0.548264395981}
340 },
341 {
342 {166},
343 {2.40390483689, 1.74082003938, 0.840968677045},
344 {40.6492977422, 0.649340687236, 12.2463914516}
345 },
346 {
347 {167},
348 {2.51340127252, 1.74867019409, 1.72398202356},
349 {31.8053433708, 0.445605499982, 10.5831679451}
350 },
351 {
352 {168},
353 {2.99954939487, 2.25583887941, 1.7278842283},
354 {23.2726795155, 7.45433091596, 0.316224876669}
355 },
356 {
357 {169},
358 {3.21184129664, 3.04156392126, 1.73156010601},
359 {18.8370006399, 5.90590162558, 0.241263012791}
360 },
361 {
362 {170},
363 {3.76051707547, 3.47766990973, 1.74594840518},
364 {4.73185569767, 15.4384441173, 0.194238121265}
365 },
366 {
367 {171},
368 {4.38310831035, 3.83422263038, 1.76279016611},
369 {3.82501909721, 12.6640899017, 0.161786329667}
370 },
371 {
372 {172},
373 {6.6351112713, 3.01293367286, 1.30238479723},
374 {5.5442312674, 0.545797156151, 90.8590190323}
375 },
376 {
377 {173},
378 {6.67814146187, 2.96430131029, 2.32496434711},
379 {4.14073262313, 0.428901927646, 71.0199150719}
380 },
381 {
382 {174},
383 {6.62238016224, 3.27781520856, 3.05972557508},
384 {3.3038329346, 59.3145382378, 0.374151395498}
385 },
386 {
387 {175},
388 {6.08447684913, 4.2732659722, 3.59835544898},
389 {2.83886951807, 46.6331390474, 0.418767784547}
390 },
391 {
392 {176},
393 {5.27941125504, 5.27354842119, 4.40634943423},
394 {36.7775304861, 2.58877453733, 0.47041178021}
395 },
396 {
397 {177},
398 {6.83012748437, 6.13863224738, 2.99357763173},
399 {0.664089368899, 30.1886951281, 3.52397406633}
400 },
401 {
402 {178},
403 {8.12176088935, 6.65345104038, 2.19043698007},
404 {0.697928192858, 25.8943955401, 6.00738032174}
405 },
406 {
407 {179},
408 {8.1978704772, 7.25214271687, 2.51643840211},
409 {0.603152037749, 22.1423332433, 6.28874083466}
410 },
411 {
412 {180},
413 {8.66788257982, 8.58340898529, 1.68051604224},
414 {12.3159255661, 0.562749994595, 110.002273029}
415 },
416 {
417 {181},
418 {8.75937156177, 8.41257168569, 2.76798129934},
419 {9.64475680185, 0.475138202259, 97.3905740758}
420 },
421 {
422 {182},
423 {9.51340433555, 8.43057223084, 3.00293226194},
424 {8.72304034893, 0.421969259986, 85.1544003488}
425 },
426 {
427 {183},
428 {10.2799540619, 8.45913489426, 3.20116956042},
429 {7.88841343088, 0.381270873952, 73.589906538}
430 },
431 {
432 {184},
433 {11.1458421487, 8.52770210726, 3.27333965837},
434 {7.26900302269, 0.350572882934, 67.9662846278}
435 },
436 {
437 {185},
438 {12.1965729193, 8.6651380941, 3.06905493686},
439 {6.89852281719, 0.333439737044, 51.4431406852}
440 },
441 {
442 {186},
443 {12.7428954458, 8.68059401604, 3.51227744547},
444 {6.09717645893, 0.307362041711, 54.7923744615}
445 },
446 {
447 {187},
448 {13.5386808693, 8.76290322281, 3.6282889925},
449 {5.5999743031, 0.290387429344, 49.6184457459}
450 },
451 {
452 {188},
453 {14.2511611792, 9.13683816117, 3.55259119666},
454 {5.36759291075, 0.305437893913, 48.447700971}
455 },
456 {
457 {189},
458 {14.9767789806, 9.35030169796, 3.61038378024},
459 {5.01191696697, 0.302607553312, 44.9232209459}
460 },
461 {
462 {190},
463 {15.9430456345, 9.6553328387, 3.33083077178},
464 {4.82663324046, 0.306553792833, 35.4599869576}
465 },
466 {
467 {191},
468 {15.9676170894, 10.4463803921, 3.5271729716},
469 {4.64159415074, 0.358107174158, 41.3067132366}
470 },
471 {
472 {192},
473 {16.4944618554, 10.3236971493, 4.10716029583},
474 {4.12737191087, 0.318425619984, 44.5159627214}
475 },
476 {
477 {193},
478 {16.4458600761, 10.5599493419, 4.92533026545},
479 {3.72882293769, 0.316174473194, 42.0934525241}
480 },
481 {
482 {194},
483 {17.1960878679, 9.69900138738, 6.04192031603},
484 {3.12619083301, 0.234035807171, 36.5140401994}
485 },
486 {
487 {195},
488 {17.0504033455, 9.78301185102, 7.10176272738},
489 {2.79743745985, 0.227209294309, 31.7723375223}
490 },
491 {
492 {196},
493 {17.5420861481, 9.08359865439, 8.30546540071},
494 {2.3876252301, 0.174206423325, 27.4378361399}
495 },
496 {
497 {197},
498 {17.3989367325, 9.36450036612, 9.17346482754},
499 {2.16761932439, 24.4439214341, 0.170251945105}
500 },
501 {
502 {198},
503 {23.910804374, 10.5360489582, 2.44931455737},
504 {0.928223646688, 13.1425847975, 87.5230688031}
505 },
506 {
507 {199},
508 {23.3302207832, 11.1676164796, 3.40901694124},
509 {0.805464539522, 10.7378777121, 93.295102231}
510 },
511 {
512 {200},
513 {23.5235691064, 11.4829330129, 3.916262423},
514 {0.757601750963, 10.2442370891, 83.0146587908}
515 },
516 {
517 {201},
518 {23.3726972532, 12.2519628369, 4.31377561634},
519 {0.684926546016, 9.56037750445, 74.3015056094}
520 },
521 {
522 {202},
523 {23.5031600172, 12.6386032107, 4.7681241134},
524 {0.642934099047, 9.20719558971, 52.8701133916}
525 },
526 {
527 {203},
528 {23.1827814092, 13.2100575903, 5.50231022913},
529 {0.577001089934, 8.23840117065, 43.9978888806}
530 },
531 {
532 {204},
533 {23.5346902744, 14.5111421298, 4.88999302843},
534 {0.555290522238, 8.51654999704, 55.4141673419}
535 },
536 {
537 {205},
538 {23.122417304, 14.8125929435, 5.95928154858},
539 {0.497739492816, 7.50901560896, 36.7823648354}
540 },
541 {
542 {206},
543 {23.3012159473, 15.9533741871, 5.6515846267},
544 {0.473398855106, 7.49282025419, 36.2469928289}
545 },
546 {
547 {207},
548 {22.7629045939, 14.6226398022, 8.54242304795},
549 {0.423182233992, 6.12063761773, 22.660232699}
550 },
551 {
552 {208},
553 {23.3122067553, 18.4080605903, 5.20642112685},
554 {0.414662819069, 7.07241088531, 34.9460945594}
555 },
556 {
557 {209},
558 {22.9961521829, 19.1440914287, 5.75799203993},
559 {0.378523645723, 6.39052944494, 35.7007532116}
560 },
561 {
562 {210},
563 {23.1150202427, 20.2733776757, 5.50800401336},
564 {0.361318740795, 6.21302979882, 43.859239884}
565 },
566 {
567 {211},
568 {23.073115678, 20.721043971, 6.11619707401},
569 {0.341229928758, 5.77195480985, 45.0386050033}
570 },
571 {
572 {212},
573 {22.7485769177, 21.0063112152, 7.16102625262},
574 {0.312929289314, 5.18082235944, 41.8483442701}
575 },
576 {
577 {213},
578 {22.4342311303, 21.2105816232, 8.27410663564},
579 {0.28840668083, 4.66744106421, 38.2957918128}
580 },
581 {
582 {214},
583 {22.1334760622, 21.3152722398, 9.47258237105},
584 {0.265661657324, 4.19946212892, 34.5739885559}
585 },
586 {
587 {215},
588 {21.8411079371, 21.3868466973, 10.6938907155},
589 {0.245775394234, 3.79473697198, 31.3171324821}
590 },
591 {
592 {216},
593 {42.250520114, 25.51363075, 12.0790174828},
594 {0.382882567089, 4.03482946811, 23.3930785954}
595 }
596 };
597
598
599 }