@ccp-nc/crystvis-js 0.4.13

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Files changed (100) hide show
  1. package/.eslintrc.json +16 -0
  2. package/.github/workflows/test-mocha.yml +30 -0
  3. package/.vscode/settings.json +4 -0
  4. package/LICENSE +21 -0
  5. package/README.html +1127 -0
  6. package/README.md +76 -0
  7. package/demo/demo.css +30 -0
  8. package/demo/index.html +76 -0
  9. package/demo/main.js +143 -0
  10. package/docs/.nojekyll +0 -0
  11. package/docs-tutorials/Events.md +57 -0
  12. package/docs-tutorials/Queries.md +50 -0
  13. package/fonts/Rubik/OFL.txt +93 -0
  14. package/fonts/Rubik/README.txt +77 -0
  15. package/fonts/Rubik/Rubik-Italic-VariableFont_wght.ttf +0 -0
  16. package/fonts/Rubik/Rubik-VariableFont_wght.ttf +0 -0
  17. package/fonts/Rubik/static/Rubik-Black.ttf +0 -0
  18. package/fonts/Rubik/static/Rubik-BlackItalic.ttf +0 -0
  19. package/fonts/Rubik/static/Rubik-Bold.ttf +0 -0
  20. package/fonts/Rubik/static/Rubik-BoldItalic.ttf +0 -0
  21. package/fonts/Rubik/static/Rubik-ExtraBold.ttf +0 -0
  22. package/fonts/Rubik/static/Rubik-ExtraBoldItalic.ttf +0 -0
  23. package/fonts/Rubik/static/Rubik-Italic.ttf +0 -0
  24. package/fonts/Rubik/static/Rubik-Light.ttf +0 -0
  25. package/fonts/Rubik/static/Rubik-LightItalic.ttf +0 -0
  26. package/fonts/Rubik/static/Rubik-Medium.ttf +0 -0
  27. package/fonts/Rubik/static/Rubik-MediumItalic.ttf +0 -0
  28. package/fonts/Rubik/static/Rubik-Regular.ttf +0 -0
  29. package/fonts/Rubik/static/Rubik-SemiBold.ttf +0 -0
  30. package/fonts/Rubik/static/Rubik-SemiBoldItalic.ttf +0 -0
  31. package/index.html +25 -0
  32. package/index.js +11 -0
  33. package/jsconf.json +14 -0
  34. package/lib/assets/fonts/Rubik-Medium.fnt +297 -0
  35. package/lib/assets/fonts/Rubik-Medium.png +0 -0
  36. package/lib/assets/fonts/bmpfonts.in.js +16 -0
  37. package/lib/assets/fonts/bmpfonts.js +9 -0
  38. package/lib/assets/fonts/font.js +82 -0
  39. package/lib/assets/fonts/index.js +14 -0
  40. package/lib/assets/fonts/threebmfont.js +28 -0
  41. package/lib/data.js +125 -0
  42. package/lib/formats/cell.js +114 -0
  43. package/lib/formats/cif.js +22 -0
  44. package/lib/formats/magres.js +337 -0
  45. package/lib/formats/xyz.js +124 -0
  46. package/lib/loader.js +87 -0
  47. package/lib/model.js +2076 -0
  48. package/lib/modelview.js +382 -0
  49. package/lib/nmrdata.js +2898 -0
  50. package/lib/orbit.js +1233 -0
  51. package/lib/primitives/atoms.js +261 -0
  52. package/lib/primitives/cell.js +160 -0
  53. package/lib/primitives/dither.js +156 -0
  54. package/lib/primitives/ellipsoid.js +183 -0
  55. package/lib/primitives/geometries.js +20 -0
  56. package/lib/primitives/index.js +48 -0
  57. package/lib/primitives/isosurface.js +171 -0
  58. package/lib/primitives/shapes.js +100 -0
  59. package/lib/primitives/sprites.js +172 -0
  60. package/lib/query.js +158 -0
  61. package/lib/render.js +440 -0
  62. package/lib/selbox.js +361 -0
  63. package/lib/shaders/aura.frag +26 -0
  64. package/lib/shaders/aura.vert +37 -0
  65. package/lib/shaders/dither.frag +42 -0
  66. package/lib/shaders/dither.vert +8 -0
  67. package/lib/shaders/index.in.js +17 -0
  68. package/lib/shaders/index.js +25 -0
  69. package/lib/shaders/msdf300.frag +25 -0
  70. package/lib/shaders/msdf300.vert +45 -0
  71. package/lib/tensor.js +227 -0
  72. package/lib/utils.js +168 -0
  73. package/lib/visualizer.js +480 -0
  74. package/package.json +106 -0
  75. package/scripts/build-bundle.js +17 -0
  76. package/scripts/build-fonts.js +43 -0
  77. package/scripts/build-resources.js +46 -0
  78. package/scripts/plugins-shim.js +10 -0
  79. package/test/chemdata.js +69 -0
  80. package/test/data/CHA.cif +74 -0
  81. package/test/data/H2O.xyz +8 -0
  82. package/test/data/H2_bound.xyz +4 -0
  83. package/test/data/ethanol.cell +25 -0
  84. package/test/data/ethanol.magres +238 -0
  85. package/test/data/example_single.cif +789 -0
  86. package/test/data/frac.cell +8 -0
  87. package/test/data/org.cif +427 -0
  88. package/test/data/pyridine.xyz +13 -0
  89. package/test/data/si8.xyz +10 -0
  90. package/test/loader.js +107 -0
  91. package/test/model.js +368 -0
  92. package/test/query.js +135 -0
  93. package/test/tensor.js +133 -0
  94. package/test/test-html/examples.js +1485 -0
  95. package/test/test-html/index.html +33 -0
  96. package/test/test-html/index.js +279 -0
  97. package/tools/compile_colors.py +120 -0
  98. package/tools/compile_periodic.py +96 -0
  99. package/tools/ptable.json +497 -0
  100. package/tools/test +5844 -0
package/lib/nmrdata.js ADDED
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+ "mass": 186.9557508,
2514
+ "abundance": 62.6,
2515
+ "spin": 2.5,
2516
+ "gamma": 61682000.0,
2517
+ "Q": 2070
2518
+ }
2519
+ },
2520
+ "maxiso": "187",
2521
+ "maxiso_NMR": "187",
2522
+ "maxiso_Q": "187"
2523
+ },
2524
+ "Os": {
2525
+ "symbol": "Os",
2526
+ "Z": 76,
2527
+ "isotopes": {
2528
+ "184": {
2529
+ "A": 184,
2530
+ "mass": 183.952491,
2531
+ "abundance": 0.02,
2532
+ "spin": 0,
2533
+ "gamma": null,
2534
+ "Q": null
2535
+ },
2536
+ "186": {
2537
+ "A": 186,
2538
+ "mass": 185.953838,
2539
+ "abundance": 1.59,
2540
+ "spin": 0,
2541
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2543
+ },
2544
+ "187": {
2545
+ "A": 187,
2546
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2547
+ "abundance": 1.96,
2548
+ "spin": 0,
2549
+ "gamma": null,
2550
+ "Q": null
2551
+ },
2552
+ "188": {
2553
+ "A": 188,
2554
+ "mass": 187.955836,
2555
+ "abundance": 13.24,
2556
+ "spin": 0,
2557
+ "gamma": null,
2558
+ "Q": null
2559
+ },
2560
+ "189": {
2561
+ "A": 189,
2562
+ "mass": 188.9581449,
2563
+ "abundance": 16.15,
2564
+ "spin": 1.5,
2565
+ "gamma": 21071300.0,
2566
+ "Q": 856
2567
+ },
2568
+ "190": {
2569
+ "A": 190,
2570
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2571
+ "abundance": 26.26,
2572
+ "spin": 0,
2573
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2574
+ "Q": null
2575
+ },
2576
+ "192": {
2577
+ "A": 192,
2578
+ "mass": 191.961479,
2579
+ "abundance": 40.78,
2580
+ "spin": 0,
2581
+ "gamma": null,
2582
+ "Q": null
2583
+ }
2584
+ },
2585
+ "maxiso": "192",
2586
+ "maxiso_NMR": "189",
2587
+ "maxiso_Q": "189"
2588
+ },
2589
+ "Ir": {
2590
+ "symbol": "Ir",
2591
+ "Z": 77,
2592
+ "isotopes": {
2593
+ "191": {
2594
+ "A": 191,
2595
+ "mass": 190.960591,
2596
+ "abundance": 37.3,
2597
+ "spin": 1.5,
2598
+ "gamma": 4812000.0,
2599
+ "Q": 816
2600
+ },
2601
+ "193": {
2602
+ "A": 193,
2603
+ "mass": 192.962924,
2604
+ "abundance": 62.7,
2605
+ "spin": 1.5,
2606
+ "gamma": 5227000.0,
2607
+ "Q": 751
2608
+ }
2609
+ },
2610
+ "maxiso": "193",
2611
+ "maxiso_NMR": "193",
2612
+ "maxiso_Q": "193"
2613
+ },
2614
+ "Pt": {
2615
+ "symbol": "Pt",
2616
+ "Z": 78,
2617
+ "isotopes": {
2618
+ "190": {
2619
+ "A": 190,
2620
+ "mass": 189.95993,
2621
+ "abundance": 0.014,
2622
+ "spin": 0,
2623
+ "gamma": null,
2624
+ "Q": null
2625
+ },
2626
+ "192": {
2627
+ "A": 192,
2628
+ "mass": 191.961035,
2629
+ "abundance": 0.782,
2630
+ "spin": 0,
2631
+ "gamma": null,
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+ "Q": null
2633
+ },
2634
+ "194": {
2635
+ "A": 194,
2636
+ "mass": 193.962664,
2637
+ "abundance": 32.967,
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+ "spin": 0,
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+ "gamma": null,
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+ },
2642
+ "195": {
2643
+ "A": 195,
2644
+ "mass": 194.964774,
2645
+ "abundance": 33.832,
2646
+ "spin": 0.5,
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+ "gamma": 58385000.0,
2648
+ "Q": 0.0
2649
+ },
2650
+ "196": {
2651
+ "A": 196,
2652
+ "mass": 195.964935,
2653
+ "abundance": 25.242,
2654
+ "spin": 0,
2655
+ "gamma": null,
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+ "Q": null
2657
+ },
2658
+ "198": {
2659
+ "A": 198,
2660
+ "mass": 197.967876,
2661
+ "abundance": 7.163,
2662
+ "spin": 0,
2663
+ "gamma": null,
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+ "Q": null
2665
+ }
2666
+ },
2667
+ "maxiso": "195",
2668
+ "maxiso_NMR": "195",
2669
+ "maxiso_Q": null
2670
+ },
2671
+ "Au": {
2672
+ "symbol": "Au",
2673
+ "Z": 79,
2674
+ "isotopes": {
2675
+ "197": {
2676
+ "A": 197,
2677
+ "mass": 196.966552,
2678
+ "abundance": 100.0,
2679
+ "spin": 1.5,
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+ "gamma": 4730600.0,
2681
+ "Q": 547
2682
+ }
2683
+ },
2684
+ "maxiso": "197",
2685
+ "maxiso_NMR": "197",
2686
+ "maxiso_Q": "197"
2687
+ },
2688
+ "Hg": {
2689
+ "symbol": "Hg",
2690
+ "Z": 80,
2691
+ "isotopes": {
2692
+ "196": {
2693
+ "A": 196,
2694
+ "mass": 195.965815,
2695
+ "abundance": 0.15,
2696
+ "spin": 0,
2697
+ "gamma": null,
2698
+ "Q": null
2699
+ },
2700
+ "198": {
2701
+ "A": 198,
2702
+ "mass": 197.966752,
2703
+ "abundance": 9.97,
2704
+ "spin": 0,
2705
+ "gamma": null,
2706
+ "Q": null
2707
+ },
2708
+ "199": {
2709
+ "A": 199,
2710
+ "mass": 198.968262,
2711
+ "abundance": 16.87,
2712
+ "spin": 0.5,
2713
+ "gamma": 48457916.0,
2714
+ "Q": 0.0
2715
+ },
2716
+ "200": {
2717
+ "A": 200,
2718
+ "mass": 199.968309,
2719
+ "abundance": 23.1,
2720
+ "spin": 0,
2721
+ "gamma": null,
2722
+ "Q": null
2723
+ },
2724
+ "201": {
2725
+ "A": 201,
2726
+ "mass": 200.970285,
2727
+ "abundance": 13.18,
2728
+ "spin": 1.5,
2729
+ "gamma": -17887690.0,
2730
+ "Q": 387
2731
+ },
2732
+ "202": {
2733
+ "A": 202,
2734
+ "mass": 201.970626,
2735
+ "abundance": 29.86,
2736
+ "spin": 0,
2737
+ "gamma": null,
2738
+ "Q": null
2739
+ }
2740
+ },
2741
+ "maxiso": "202",
2742
+ "maxiso_NMR": "199",
2743
+ "maxiso_Q": "201"
2744
+ },
2745
+ "Tl": {
2746
+ "symbol": "Tl",
2747
+ "Z": 81,
2748
+ "isotopes": {
2749
+ "203": {
2750
+ "A": 203,
2751
+ "mass": 202.972329,
2752
+ "abundance": 29.524,
2753
+ "spin": 0.5,
2754
+ "gamma": 155393338.0,
2755
+ "Q": 0.0
2756
+ },
2757
+ "205": {
2758
+ "A": 205,
2759
+ "mass": 204.974412,
2760
+ "abundance": 70.476,
2761
+ "spin": 0.5,
2762
+ "gamma": 156921808.0,
2763
+ "Q": 0.0
2764
+ }
2765
+ },
2766
+ "maxiso": "205",
2767
+ "maxiso_NMR": "205",
2768
+ "maxiso_Q": null
2769
+ },
2770
+ "Pb": {
2771
+ "symbol": "Pb",
2772
+ "Z": 82,
2773
+ "isotopes": {
2774
+ "204": {
2775
+ "A": 204,
2776
+ "mass": 203.973029,
2777
+ "abundance": 1.4,
2778
+ "spin": 0,
2779
+ "gamma": null,
2780
+ "Q": null
2781
+ },
2782
+ "206": {
2783
+ "A": 206,
2784
+ "mass": 205.974449,
2785
+ "abundance": 24.1,
2786
+ "spin": 0,
2787
+ "gamma": null,
2788
+ "Q": null
2789
+ },
2790
+ "207": {
2791
+ "A": 207,
2792
+ "mass": 206.975881,
2793
+ "abundance": 22.1,
2794
+ "spin": 0.5,
2795
+ "gamma": 55804600.0,
2796
+ "Q": 0.0
2797
+ },
2798
+ "208": {
2799
+ "A": 208,
2800
+ "mass": 207.976636,
2801
+ "abundance": 52.4,
2802
+ "spin": 0,
2803
+ "gamma": null,
2804
+ "Q": null
2805
+ }
2806
+ },
2807
+ "maxiso": "208",
2808
+ "maxiso_NMR": "207",
2809
+ "maxiso_Q": null
2810
+ },
2811
+ "Bi": {
2812
+ "symbol": "Bi",
2813
+ "Z": 83,
2814
+ "isotopes": {
2815
+ "209": {
2816
+ "A": 209,
2817
+ "mass": 208.980383,
2818
+ "abundance": 100.0,
2819
+ "spin": 4.5,
2820
+ "gamma": 43750000.0,
2821
+ "Q": -516
2822
+ }
2823
+ },
2824
+ "maxiso": "209",
2825
+ "maxiso_NMR": "209",
2826
+ "maxiso_Q": "209"
2827
+ },
2828
+ "Th": {
2829
+ "symbol": "Th",
2830
+ "Z": 90,
2831
+ "isotopes": {
2832
+ "232": {
2833
+ "A": 232,
2834
+ "mass": 232.0380504,
2835
+ "abundance": 100.0,
2836
+ "spin": 0,
2837
+ "gamma": null,
2838
+ "Q": null
2839
+ }
2840
+ },
2841
+ "maxiso": "232",
2842
+ "maxiso_NMR": null,
2843
+ "maxiso_Q": null
2844
+ },
2845
+ "Pa": {
2846
+ "symbol": "Pa",
2847
+ "Z": 91,
2848
+ "isotopes": {
2849
+ "231": {
2850
+ "A": 231,
2851
+ "mass": 231.0358789,
2852
+ "abundance": 100.0,
2853
+ "spin": 0,
2854
+ "gamma": null,
2855
+ "Q": null
2856
+ }
2857
+ },
2858
+ "maxiso": "231",
2859
+ "maxiso_NMR": null,
2860
+ "maxiso_Q": null
2861
+ },
2862
+ "U": {
2863
+ "symbol": "U",
2864
+ "Z": 92,
2865
+ "isotopes": {
2866
+ "234": {
2867
+ "A": 234,
2868
+ "mass": 234.0409456,
2869
+ "abundance": 0.0055,
2870
+ "spin": 0,
2871
+ "gamma": null,
2872
+ "Q": null
2873
+ },
2874
+ "235": {
2875
+ "A": 235,
2876
+ "mass": 235.0439231,
2877
+ "abundance": 0.72,
2878
+ "spin": 3.5,
2879
+ "gamma": -5200000.0,
2880
+ "Q": 4936
2881
+ },
2882
+ "238": {
2883
+ "A": 238,
2884
+ "mass": 238.0507826,
2885
+ "abundance": 99.2745,
2886
+ "spin": 0,
2887
+ "gamma": null,
2888
+ "Q": null
2889
+ }
2890
+ },
2891
+ "maxiso": "238",
2892
+ "maxiso_NMR": "235",
2893
+ "maxiso_Q": "235"
2894
+ }
2895
+ };
2896
+
2897
+ export default nmrData;
2898
+