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250 from math import pi
251
252
253
254
255
256
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258
259
261 """Calculate the ri function components.
262
263 Calculated:
264 - Dipolar J(w) components.
265 - CSA J(w) components.
266 Pre-calculated:
267 - Rex constant components.
268 - Dipolar constant components.
269 - CSA constant components.
270 """
271
272
273 for i in xrange(data.num_ri):
274
275 data.dip_jw_comps_func[i] = data.create_dip_jw_func[i](data.jw, data.remap_table[i])
276
277
278 if data.create_csa_jw_func[i]:
279 data.csa_jw_comps_func[i] = data.create_csa_jw_func[i](data.jw, data.remap_table[i])
280
281
282
284 """Calculate the ri function components.
285
286 Calculated:
287 - Dipolar J(w) components.
288 - CSA J(w) components.
289 - Rex constant components.
290 Pre-calculated:
291 - Dipolar constant components.
292 - CSA constant components.
293 """
294
295
296 for i in xrange(data.num_ri):
297
298 data.dip_jw_comps_func[i] = data.create_dip_jw_func[i](data.jw, data.remap_table[i])
299
300
301 if data.create_csa_jw_func[i]:
302 data.csa_jw_comps_func[i] = data.create_csa_jw_func[i](data.jw, data.remap_table[i])
303
304
305 if data.create_rex_func[i]:
306 data.rex_comps_func[i] = data.create_rex_func[i](params[data.rex_i], data.frq[data.remap_table[i]])
307
308
309
311 """Calculate the ri function components.
312
313 Calculated:
314 - Dipolar constant components.
315 - Dipolar J(w) components.
316 - CSA J(w) components.
317 Pre-calculated:
318 - Rex constant components.
319 - CSA constant components.
320 """
321
322
323 comp_dip_const_func(data, params[data.r_i])
324
325
326 for i in xrange(data.num_ri):
327
328 data.dip_comps_func[i] = data.dip_const_func
329 if data.create_dip_func[i]:
330 data.dip_comps_func[i] = data.create_dip_func[i](data.dip_const_func)
331
332
333 data.dip_jw_comps_func[i] = data.create_dip_jw_func[i](data.jw, data.remap_table[i])
334
335
336 if data.create_csa_jw_func[i]:
337 data.csa_jw_comps_func[i] = data.create_csa_jw_func[i](data.jw, data.remap_table[i])
338
339
340
342 """Calculate the ri function components.
343
344 Calculated:
345 - Dipolar J(w) components.
346 - CSA constant components.
347 - CSA J(w) components.
348 Pre-calculated:
349 - Rex constant components.
350 - Dipolar constant components.
351 """
352
353
354 comp_csa_const_func(data, params[data.csa_i])
355
356
357 for i in xrange(data.num_ri):
358
359 data.dip_jw_comps_func[i] = data.create_dip_jw_func[i](data.jw, data.remap_table[i])
360
361
362 if data.create_csa_func[i]:
363 data.csa_comps_func[i] = data.create_csa_func[i](data.csa_const_func[data.remap_table[i]])
364
365
366 if data.create_csa_jw_func[i]:
367 data.csa_jw_comps_func[i] = data.create_csa_jw_func[i](data.jw, data.remap_table[i])
368
369
370
372 """Calculate the ri function components.
373
374 Calculated:
375 - Dipolar constant components.
376 - Dipolar J(w) components.
377 - CSA constant components.
378 - CSA J(w) components.
379 Pre-calculated:
380 - Rex constant components.
381 """
382
383
384 comp_dip_const_func(data, params[data.r_i])
385
386
387 comp_csa_const_func(data, params[data.csa_i])
388
389
390 for i in xrange(data.num_ri):
391
392 data.dip_comps_func[i] = data.dip_const_func
393 if data.create_dip_func[i]:
394 data.dip_comps_func[i] = data.create_dip_func[i](data.dip_const_func)
395
396
397 data.dip_jw_comps_func[i] = data.create_dip_jw_func[i](data.jw, data.remap_table[i])
398
399
400 if data.create_csa_func[i]:
401 data.csa_comps_func[i] = data.create_csa_func[i](data.csa_const_func[data.remap_table[i]])
402
403
404 if data.create_csa_jw_func[i]:
405 data.csa_jw_comps_func[i] = data.create_csa_jw_func[i](data.jw, data.remap_table[i])
406
407
408
410 """Calculate the ri function components.
411
412 Calculated:
413 - Dipolar constant components.
414 - Dipolar J(w) components.
415 - CSA J(w) components.
416 - Rex constant components.
417 Pre-calculated:
418 - CSA constant components.
419 """
420
421
422 comp_dip_const_func(data, params[data.r_i])
423
424
425 for i in xrange(data.num_ri):
426
427 data.dip_comps_func[i] = data.dip_const_func
428 if data.create_dip_func[i]:
429 data.dip_comps_func[i] = data.create_dip_func[i](data.dip_const_func)
430
431
432 data.dip_jw_comps_func[i] = data.create_dip_jw_func[i](data.jw, data.remap_table[i])
433
434
435 if data.create_csa_jw_func[i]:
436 data.csa_jw_comps_func[i] = data.create_csa_jw_func[i](data.jw, data.remap_table[i])
437
438
439 if data.create_rex_func[i]:
440 data.rex_comps_func[i] = data.create_rex_func[i](params[data.rex_i], data.frq[data.remap_table[i]])
441
442
443
445 """Calculate the ri function components.
446
447 Calculated:
448 - Dipolar J(w) components.
449 - CSA constant components.
450 - CSA J(w) components.
451 - Rex constant components.
452 Pre-calculated:
453 - Dipolar constant components.
454 """
455
456
457 comp_csa_const_func(data, params[data.csa_i])
458
459
460 for i in xrange(data.num_ri):
461
462 data.dip_jw_comps_func[i] = data.create_dip_jw_func[i](data.jw, data.remap_table[i])
463
464
465 if data.create_csa_func[i]:
466 data.csa_comps_func[i] = data.create_csa_func[i](data.csa_const_func[data.remap_table[i]])
467
468
469 if data.create_csa_jw_func[i]:
470 data.csa_jw_comps_func[i] = data.create_csa_jw_func[i](data.jw, data.remap_table[i])
471
472
473 if data.create_rex_func[i]:
474 data.rex_comps_func[i] = data.create_rex_func[i](params[data.rex_i], data.frq[data.remap_table[i]])
475
476
477
479 """Calculate the ri function components.
480
481 Calculated:
482 - Dipolar constant components.
483 - Dipolar J(w) components.
484 - CSA constant components.
485 - CSA J(w) components.
486 - Rex constant components.
487 Pre-calculated:
488 - None.
489 """
490
491
492 comp_dip_const_func(data, params[data.r_i])
493
494
495 comp_csa_const_func(data, params[data.csa_i])
496
497
498 for i in xrange(data.num_ri):
499
500 data.dip_comps_func[i] = data.dip_const_func
501 if data.create_dip_func[i]:
502 data.dip_comps_func[i] = data.create_dip_func[i](data.dip_const_func)
503
504
505 data.dip_jw_comps_func[i] = data.create_dip_jw_func[i](data.jw, data.remap_table[i])
506
507
508 if data.create_csa_func[i]:
509 data.csa_comps_func[i] = data.create_csa_func[i](data.csa_const_func[data.remap_table[i]])
510
511
512 if data.create_csa_jw_func[i]:
513 data.csa_jw_comps_func[i] = data.create_csa_jw_func[i](data.jw, data.remap_table[i])
514
515
516 if data.create_rex_func[i]:
517 data.rex_comps_func[i] = data.create_rex_func[i](params[data.rex_i], data.frq[data.remap_table[i]])
518
519
520
543
544
545
546
547
548
549
550
551
552
553
555 """Calculate the dri gradient components.
556
557 Calculated:
558 - Dipolar J(w) components.
559 - CSA J(w) components.
560 Pre-calculated:
561 - Rex constant components.
562 - Dipolar constant components.
563 - CSA constant components.
564 """
565
566
567 for i in xrange(data.num_ri):
568
569 data.dip_jw_comps_grad[i] = data.create_dip_jw_grad[i](data.djw, data.remap_table[i])
570
571
572 if data.create_csa_jw_grad[i]:
573 data.csa_jw_comps_grad[i] = data.create_csa_jw_grad[i](data.djw, data.remap_table[i])
574
575
576
578 """Calculate the dri gradient components.
579
580 Calculated:
581 - Dipolar J(w) components.
582 - CSA J(w) components.
583 - Rex constant components.
584 Pre-calculated:
585 - Dipolar constant components.
586 - CSA constant components.
587 """
588
589
590 for i in xrange(data.num_ri):
591
592 data.dip_jw_comps_grad[i] = data.create_dip_jw_grad[i](data.djw, data.remap_table[i])
593
594
595 if data.create_csa_jw_grad[i]:
596 data.csa_jw_comps_grad[i] = data.create_csa_jw_grad[i](data.djw, data.remap_table[i])
597
598
599 if data.create_rex_grad[i]:
600 data.rex_comps_grad[i] = data.create_rex_grad[i](data.frq[data.remap_table[i]])
601
602
603
605 """Calculate the dri gradient components.
606
607 Calculated:
608 - Dipolar constant components.
609 - Dipolar J(w) components.
610 - CSA J(w) components.
611 Pre-calculated:
612 - Rex constant components.
613 - CSA constant components.
614 """
615
616
617 comp_dip_const_grad(data, params[data.r_i])
618
619
620 for i in xrange(data.num_ri):
621
622 data.dip_comps_grad[i] = data.dip_const_grad
623 if data.create_dip_grad[i]:
624 data.dip_comps_grad[i] = data.create_dip_grad[i](data.dip_const_grad)
625
626
627 data.dip_jw_comps_grad[i] = data.create_dip_jw_grad[i](data.djw, data.remap_table[i])
628
629
630 if data.create_csa_jw_grad[i]:
631 data.csa_jw_comps_grad[i] = data.create_csa_jw_grad[i](data.djw, data.remap_table[i])
632
633
634
636 """Calculate the dri gradient components.
637
638 Calculated:
639 - Dipolar J(w) components.
640 - CSA constant components.
641 - CSA J(w) components.
642 Pre-calculated:
643 - Rex constant components.
644 - Dipolar constant components.
645 """
646
647
648 comp_csa_const_grad(data, params[data.csa_i])
649
650
651 for i in xrange(data.num_ri):
652
653 data.dip_jw_comps_grad[i] = data.create_dip_jw_grad[i](data.djw, data.remap_table[i])
654
655
656 if data.create_csa_grad[i]:
657 data.csa_comps_grad[i] = data.create_csa_grad[i](data.csa_const_grad[data.remap_table[i]])
658
659
660 if data.create_csa_jw_grad[i]:
661 data.csa_jw_comps_grad[i] = data.create_csa_jw_grad[i](data.djw, data.remap_table[i])
662
663
664
666 """Calculate the dri gradient components.
667
668 Calculated:
669 - Dipolar constant components.
670 - Dipolar J(w) components.
671 - CSA constant components.
672 - CSA J(w) components.
673 Pre-calculated:
674 - Rex constant components.
675 """
676
677
678 comp_dip_const_grad(data, params[data.r_i])
679
680
681 comp_csa_const_grad(data, params[data.csa_i])
682
683
684 for i in xrange(data.num_ri):
685
686 data.dip_comps_grad[i] = data.dip_const_grad
687 if data.create_dip_grad[i]:
688 data.dip_comps_grad[i] = data.create_dip_grad[i](data.dip_const_grad)
689
690
691 data.dip_jw_comps_grad[i] = data.create_dip_jw_grad[i](data.djw, data.remap_table[i])
692
693
694 if data.create_csa_grad[i]:
695 data.csa_comps_grad[i] = data.create_csa_grad[i](data.csa_const_grad[data.remap_table[i]])
696
697
698 if data.create_csa_jw_grad[i]:
699 data.csa_jw_comps_grad[i] = data.create_csa_jw_grad[i](data.djw, data.remap_table[i])
700
701
702
704 """Calculate the dri gradient components.
705
706 Calculated:
707 - Dipolar constant components.
708 - Dipolar J(w) components.
709 - CSA J(w) components.
710 - Rex constant components.
711 Pre-calculated:
712 - CSA constant components.
713 """
714
715
716 comp_dip_const_grad(data, params[data.r_i])
717
718
719 for i in xrange(data.num_ri):
720
721 data.dip_comps_grad[i] = data.dip_const_grad
722 if data.create_dip_grad[i]:
723 data.dip_comps_grad[i] = data.create_dip_grad[i](data.dip_const_grad)
724
725
726 data.dip_jw_comps_grad[i] = data.create_dip_jw_grad[i](data.djw, data.remap_table[i])
727
728
729 if data.create_csa_jw_grad[i]:
730 data.csa_jw_comps_grad[i] = data.create_csa_jw_grad[i](data.djw, data.remap_table[i])
731
732
733 if data.create_rex_grad[i]:
734 data.rex_comps_grad[i] = data.create_rex_grad[i](data.frq[data.remap_table[i]])
735
736
737
739 """Calculate the dri gradient components.
740
741 Calculated:
742 - Dipolar J(w) components.
743 - CSA constant components.
744 - CSA J(w) components.
745 - Rex constant components.
746 Pre-calculated:
747 - Dipolar constant components.
748 """
749
750
751 comp_csa_const_grad(data, params[data.csa_i])
752
753
754 for i in xrange(data.num_ri):
755
756 data.dip_jw_comps_grad[i] = data.create_dip_jw_grad[i](data.djw, data.remap_table[i])
757
758
759 if data.create_csa_grad[i]:
760 data.csa_comps_grad[i] = data.create_csa_grad[i](data.csa_const_grad[data.remap_table[i]])
761
762
763 if data.create_csa_jw_grad[i]:
764 data.csa_jw_comps_grad[i] = data.create_csa_jw_grad[i](data.djw, data.remap_table[i])
765
766
767 if data.create_rex_grad[i]:
768 data.rex_comps_grad[i] = data.create_rex_grad[i](data.frq[data.remap_table[i]])
769
770
771
773 """Calculate the dri gradient components.
774
775 Calculated:
776 - Dipolar constant components.
777 - Dipolar J(w) components.
778 - CSA constant components.
779 - CSA J(w) components.
780 - Rex constant components.
781 Pre-calculated:
782 - None.
783 """
784
785
786 comp_dip_const_grad(data, params[data.r_i])
787
788
789 comp_csa_const_grad(data, params[data.csa_i])
790
791
792 for i in xrange(data.num_ri):
793
794 data.dip_comps_grad[i] = data.dip_const_grad
795 if data.create_dip_grad[i]:
796 data.dip_comps_grad[i] = data.create_dip_grad[i](data.dip_const_grad)
797
798
799 data.dip_jw_comps_grad[i] = data.create_dip_jw_grad[i](data.djw, data.remap_table[i])
800
801
802 if data.create_csa_grad[i]:
803 data.csa_comps_grad[i] = data.create_csa_grad[i](data.csa_const_grad[data.remap_table[i]])
804
805
806 if data.create_csa_jw_grad[i]:
807 data.csa_jw_comps_grad[i] = data.create_csa_jw_grad[i](data.djw, data.remap_table[i])
808
809
810 if data.create_rex_grad[i]:
811 data.rex_comps_grad[i] = data.create_rex_grad[i](data.frq[data.remap_table[i]])
812
813
814
837
838
839
840
841
842
843
844
845
846
848 """Calculate the d2ri Hessian components.
849
850 Calculated:
851 - Dipolar J(w) components.
852 - CSA J(w) components.
853 Pre-calculated:
854 - Rex constant components.
855 - Dipolar constant components.
856 - CSA constant components.
857 """
858
859
860 for i in xrange(data.num_ri):
861
862 data.dip_jw_comps_hess[i] = data.create_dip_jw_hess[i](data.d2jw, data.remap_table[i])
863
864
865 if data.create_csa_jw_hess[i]:
866 data.csa_jw_comps_hess[i] = data.create_csa_jw_hess[i](data.d2jw, data.remap_table[i])
867
868
869
871 """Calculate the d2ri Hessian components.
872
873 Calculated:
874 - Dipolar constant components.
875 - Dipolar J(w) components.
876 - CSA J(w) components.
877 Pre-calculated:
878 - Rex constant components.
879 - CSA constant components.
880 """
881
882
883 comp_dip_const_hess(data, params[data.r_i])
884
885
886 for i in xrange(data.num_ri):
887
888 data.dip_comps_hess[i] = data.dip_const_hess
889 if data.create_dip_hess[i]:
890 data.dip_comps_hess[i] = data.create_dip_hess[i](data.dip_const_hess)
891
892
893 data.dip_jw_comps_hess[i] = data.create_dip_jw_hess[i](data.d2jw, data.remap_table[i])
894
895
896 if data.create_csa_jw_hess[i]:
897 data.csa_jw_comps_hess[i] = data.create_csa_jw_hess[i](data.d2jw, data.remap_table[i])
898
899
900
902 """Calculate the d2ri Hessian components.
903
904 Calculated:
905 - Dipolar J(w) components.
906 - CSA constant components.
907 - CSA J(w) components.
908 Pre-calculated:
909 - Rex constant components.
910 - Dipolar constant components.
911 """
912
913
914 comp_csa_const_hess(data, params)
915
916
917 for i in xrange(data.num_ri):
918
919 data.dip_jw_comps_hess[i] = data.create_dip_jw_hess[i](data.d2jw, data.remap_table[i])
920
921
922 if data.create_csa_hess[i]:
923 data.csa_comps_hess[i] = data.create_csa_hess[i](data.csa_const_hess[data.remap_table[i]])
924
925
926 if data.create_csa_jw_hess[i]:
927 data.csa_jw_comps_hess[i] = data.create_csa_jw_hess[i](data.d2jw, data.remap_table[i])
928
929
930
932 """Calculate the d2ri Hessian components.
933
934 Calculated:
935 - Dipolar constant components.
936 - Dipolar J(w) components.
937 - CSA constant components.
938 - CSA J(w) components.
939 Pre-calculated:
940 - Rex constant components.
941 """
942
943
944 comp_dip_const_hess(data, params[data.r_i])
945
946
947 comp_csa_const_hess(data, params)
948
949
950 for i in xrange(data.num_ri):
951
952 data.dip_comps_hess[i] = data.dip_const_hess
953 if data.create_dip_hess[i]:
954 data.dip_comps_hess[i] = data.create_dip_hess[i](data.dip_const_hess)
955
956
957 data.dip_jw_comps_hess[i] = data.create_dip_jw_hess[i](data.d2jw, data.remap_table[i])
958
959
960 if data.create_csa_hess[i]:
961 data.csa_comps_hess[i] = data.create_csa_hess[i](data.csa_const_hess[data.remap_table[i]])
962
963
964 if data.create_csa_jw_hess[i]:
965 data.csa_jw_comps_hess[i] = data.create_csa_jw_hess[i](data.d2jw, data.remap_table[i])
966
967
968
991
992
993
994
995
996
997
998
1000 """Calculate the fixed component of the dipolar constant.
1001
1002 The equation is::
1003
1004 / mu0 \ 2
1005 dip_const_fixed = | ---- | . (gH.gN.h_bar)**2
1006 \ 4.pi /
1007 """
1008
1009 data.dip_const_fixed = ((data.mu0 / (4.0*pi)) * data.h_bar * data.gh * data.gx) ** 2
1010
1011
1012
1014 """Calculate the fixed component of the CSA constants.
1015
1016 The equation is::
1017
1018 wN**2
1019 csa_const_fixed = -----
1020 3
1021 """
1022
1023 for j in xrange(data.num_frq):
1024 data.csa_const_fixed[j] = data.frq_sqrd_list[j, 1] / 3.0
1025
1026
1027
1028
1029
1030
1031
1032
1034 """Calculate the dipolar constant.
1035
1036 Dipolar constant
1037 ================
1038
1039 The equation is::
1040
1041 1 / mu0 \ 2 (gH.gN.h_bar)**2
1042 dip_const_func = - . | ---- | . ----------------
1043 4 \ 4.pi / <r**6>
1044 """
1045
1046 if bond_length == 0.0:
1047 data.dip_const_func = 1e99
1048 else:
1049 data.dip_const_func = 0.25 * data.dip_const_fixed * bond_length**-6
1050
1051
1052
1054 """Calculate the derivative of the dipolar constant.
1055
1056 Dipolar constant gradient
1057 =========================
1058
1059 The equation is::
1060
1061 3 / mu0 \ 2 (gH.gN.h_bar)**2
1062 dip_const_grad = - - . | ---- | . ----------------
1063 2 \ 4.pi / <r**7>
1064 """
1065
1066 if bond_length == 0.0:
1067 data.dip_const_grad = 1e99
1068 else:
1069 data.dip_const_grad = -1.5 * data.dip_const_fixed * bond_length**-7
1070
1071
1072
1074 """Calculate the second derivative of the dipolar constant.
1075
1076 Dipolar constant Hessian
1077 ========================
1078
1079 The equation is::
1080
1081 21 / mu0 \ 2 (gH.gN.h_bar)**2
1082 dip_const_hess = -- . | ---- | . ----------------
1083 2 \ 4.pi / <r**8>
1084 """
1085
1086 if bond_length == 0.0:
1087 data.dip_const_hess = 1e99
1088 else:
1089 data.dip_const_hess = 10.5 * data.dip_const_fixed * bond_length**-8
1090
1091
1092
1093
1094
1095
1096
1097
1099 """Calculate the CSA constant.
1100
1101 CSA constant
1102 ============
1103
1104 The equation is::
1105
1106 (wN.csa)**2
1107 csa_const_func = -----------
1108 3
1109 """
1110
1111 for i in xrange(data.num_frq):
1112 data.csa_const_func[i] = data.csa_const_fixed[i] * csa**2
1113
1114
1115
1117 """Calculate the derivative of the CSA constant.
1118
1119 CSA constant gradient
1120 =====================
1121
1122 The equation is::
1123
1124 2.wN**2.csa
1125 csa_const_grad = -----------
1126 3
1127 """
1128
1129 for i in xrange(data.num_frq):
1130 data.csa_const_grad[i] = 2.0 * data.csa_const_fixed[i] * csa
1131
1132
1133
1135 """Calculate the second derivative of the CSA constant.
1136
1137 CSA constant Hessian
1138 ====================
1139
1140 The equation is::
1141
1142 2.wN**2
1143 csa_const_hess = -------
1144 3
1145 """
1146
1147 for i in xrange(data.num_frq):
1148 data.csa_const_hess[i] = 2.0 * data.csa_const_fixed[i]
1149
1150
1151
1152
1153
1154
1155
1156
1158 """Calculate the Rex value.
1159
1160 Rex constant
1161 ============
1162
1163 The equation is::
1164
1165 rex_const_func = rhoex * wH**2
1166 """
1167
1168 return rhoex * (2.0 * pi * frq) ** 2
1169
1170
1171
1173 """Calculate the Rex gradient.
1174
1175 Rex gradient
1176 ============
1177
1178 The equation is::
1179
1180 rex_const_grad = wH**2
1181 """
1182
1183 return (2.0 * pi * frq) ** 2
1184
1185
1186
1187
1188
1189
1190
1192 """Calculate the R1 dipolar constant components.
1193
1194 The equations are::
1195
1196 dip_const_func / 2
1197
1198 dip_const_grad / 2
1199
1200 dip_const_hess / 2
1201 """
1202
1203 return dip_const_data / 2.0
1204
1205
1206
1207
1208
1209
1210
1211
1213 """Calculate the R1 CSA constant components.
1214
1215 The equations are::
1216
1217 csa_const_func
1218
1219 csa_const_grad
1220
1221 csa_const_hess
1222 """
1223
1224 return csa_const_data
1225
1226
1228 """Calculate the R2 CSA constant. components
1229
1230 The equations are::
1231
1232 csa_const_func / 6
1233
1234 csa_const_grad / 6
1235
1236 csa_const_hess / 6
1237 """
1238
1239 return csa_const_data / 6.0
1240
1241
1242
1243
1244
1245
1246
1247
1249 """Calculate the R1 dipolar J(w) components.
1250
1251 The equations are::
1252
1253 dip_Jw_R1_func = J(wH-wN) + 3J(wN) + 6J(wH+wN)
1254
1255 dJ(wH-wN) dJ(wN) dJ(wH+wN)
1256 dip_Jw_R1_grad = --------- + 3 . ------ + 6 . ---------
1257 dJw dJw dJw
1258
1259 d2J(wH-wN) d2J(wN) d2J(wH+wN)
1260 dip_Jw_R1_hess = ---------- + 3 . --------- + 6 . ----------
1261 dJwi.dJwj dJwi.dJwj dJwi.dJwj
1262 """
1263
1264 return jw_data[frq_num, 2] + 3.0*jw_data[frq_num, 1] + 6.0*jw_data[frq_num, 4]
1265
1266
1267
1269 """Calculate the R2 dipolar J(w) components.
1270
1271 The equations are::
1272
1273 dip_Jw_R2_func = 4J(0) + J(wH-wN) + 3J(wN) + 6J(wH) + 6J(wH+wN)
1274
1275 dJ(0) dJ(wH-wN) dJ(wN) dJ(wH) dJ(wH+wN)
1276 dip_Jw_R2_grad = 4 . ----- + --------- + 3 . ------ + 6 . ------ + 6 . ---------
1277 dJw dJw dJw dJw dJw
1278
1279 d2J(0) d2J(wH-wN) d2J(wN) d2J(wH) d2J(wH+wN)
1280 dip_Jw_R2_hess = 4 . --------- + ---------- + 3 . --------- + 6 . --------- + 6 . ----------
1281 dJwi.dJwj dJwi.dJwj dJwi.dJwj dJwi.dJwj dJwi.dJwj
1282 """
1283
1284 return 4.0*jw_data[frq_num, 0] + jw_data[frq_num, 2] + 3.0*jw_data[frq_num, 1] + 6.0*jw_data[frq_num, 3] + 6.0*jw_data[frq_num, 4]
1285
1286
1287
1289 """Calculate the sigma_noe dipolar J(w) components.
1290
1291 The equations are::
1292
1293 dip_Jw_sigma_noe_func = 6J(wH+wN) - J(wH-wN)
1294
1295 dJ(wH+wN) dJ(wH-wN)
1296 dip_Jw_sigma_noe_grad = 6 . --------- - ---------
1297 dJw dJw
1298
1299 d2J(wH+wN) d2J(wH-wN)
1300 dip_Jw_sigma_noe_hess = 6 . ---------- - ----------
1301 dJwi.dJwj dJwi.dJwj
1302 """
1303
1304 return 6.0*jw_data[frq_num, 4] - jw_data[frq_num, 2]
1305
1306
1307
1308
1309
1310
1311
1312
1313
1315 """Calculate the R1 CSA J(w) components.
1316
1317 The equations are::
1318
1319 csa_Jw_R1_func = J(wN)
1320
1321 dJ(wN)
1322 csa_Jw_R1_grad = ------
1323 dJw
1324
1325 d2J(wN)
1326 csa_Jw_R1_hess = ---------
1327 dJwi.dJwj
1328 """
1329
1330 return jw_data[frq_num, 1]
1331
1332
1333
1335 """Calculate the R1 CSA J(w) components.
1336
1337 The equations are::
1338
1339 csa_Jw_R2_func = 4J(0) + 3J(wN)
1340
1341 dJ(0) dJ(wN)
1342 csa_Jw_R2_grad = 4 . ----- + 3 . ------
1343 dJw dJw
1344
1345 d2J(0) d2J(wN)
1346 csa_Jw_R2_hess = 4 . --------- + 3 . ---------
1347 dJwi.dJwj dJwi.dJwj
1348 """
1349
1350 return 4.0*jw_data[frq_num, 0] + 3.0*jw_data[frq_num, 1]
1351