-
Notifications
You must be signed in to change notification settings - Fork 6
/
stable_MOFs.html
745 lines (665 loc) · 46 KB
/
stable_MOFs.html
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
<!-- Import 3Dmol, jQuery, and Bootstrap libaries -->
<!DOCTYPE html>
<html>
<head>
<script src="libraries/3Dmol-min.js">
</script>
<script src="libraries/jquery-3.4.1.min.js">
</script>
<script src="libraries/bootstrap.min.js">
</script>
<script src="libraries/3Dmol-min.js">
</script><!-- Import CSS -->
<link href="libraries/bootstrap.min.css" rel="stylesheet">
<link href="libraries/bootstrap_custom.min.css" rel="stylesheet"><!-- Set up styles -->
<!-- Custom CSS code is placed within the <style> tag: -->
<style>
body {
/* The font to be used everywhere */
font-family: Arial, Helvetica, sans-serif;
color: black;
font-size: 22px;
}
.btn {
margin-top: 3px;
}
.mol-container {
/* For building block visualization */
height: 400px;
position: relative;
margin:auto;
width:50%
}
.round_button {
border-radius: 25px;
font-size: 16px;
font-weight: bold;
min-width: 130px;
}
.toggle_button {
display:inline-block;
width:32%;
font-size: 22px;
}
.filter {
color: #BF1A2F;
}
#chart {
/* thermal breakdown plot is centered */
width: 100%;
text-align: center;
}
.dropdown-item {
font-size: 18px;
}
</style><!-- Empty head section: place meta tags and favicon here -->
<title>MOFSimplify</title>
</head>
<body>
<!-- The following code creates a navbar. Each navbar item is in a list entry of class "nav-item". -->
<div class="navbar navbar-expand-lg fixed-top navbar-dark bg-primary">
<div class="container">
<a class="navbar-brand" href="../" style='font-size: 30px; padding-right: 30px;'>MOFSimplify</a> <button aria-controls="navbarResponsive" aria-expanded="false" aria-label="Toggle navigation" class="navbar-toggler" data-target="#navbarResponsive" data-toggle="collapse" type='button'><span class="navbar-toggler-icon"><!-- Toggle navbar --></span></button>
<div class="collapse navbar-collapse" id="navbarResponsive" style='font-size: 20px;'>
<ul class="navbar-nav">
<li class="nav-item dropdown" style='padding-right: 30px;'>
<a aria-expanded="false" aria-haspopup="true" class="nav-link dropdown-toggle" data-toggle="dropdown" href="#" id="navbarDropdownMenuLink" role="button">Property prediction</a>
<div aria-labelledby="navbarDropdownMenuLink" class="dropdown-menu">
<a class="dropdown-item" href="../">Solvent/Thermal</a>
<a class="dropdown-item" href="water_stability_prediction.html">Water/Acid</a>
<a class="dropdown-item" href="C2_uptake_prediction.html">C2 uptake</a>
</div>
</li>
<li class="nav-item" style='padding-right: 30px;'>
<a class="nav-link" href="stable_MOFs.html">Stable MOFs</a>
</li>
<li class="nav-item" style='padding-right: 30px;'>
<a class="nav-link" href="how_to_cite.html">How to Cite</a>
</li>
<li class="nav-item dropdown" style='padding-right: 30px;'>
<a aria-expanded="false" aria-haspopup="true" class="nav-link dropdown-toggle" data-toggle="dropdown" href="#" id="navbarDropdownMenuLink">Code</a>
<div aria-labelledby="navbarDropdownMenuLink" class="dropdown-menu">
<a class="dropdown-item" href="https://github.com/hjkgrp/MOFSimplify">Source Code</a> <a class="dropdown-item" href="https://github.com/hjkgrp/molSimplify/tree/master/molSimplify/Informatics/MOF">MOF Code</a>
</div>
</li>
</ul>
</div><button class='btn btn-primary round_button' id='dark_mode' style='font-size:22px; width:20%;' type='button'>Dark mode</button>
</div>
</div>
<div class="container zebra">
<h3>Interact with our hypothetical MOF database here!</h3>Namings for the building blocks (inorganic node, organic node, edge) reflect the CoRE MOF from which the building block was taken.<br>
Data is from the <a href='https://zenodo.org/record/7666081'>Zenodo repository</a> associated with <a href='https://www.cell.com/matter/fulltext/S2590-2385(23)00111-X'>this paper</a>.
<h4 style='margin-top: 1cm; font-weight: bold;'>Choose <span class='filter'>filters</span></h4><!-- ℃ is degrees celsius in decimal . ≥ is the greater than or equal sign in decimal. -->
<p style='font-size:18px;'>For example, if you select acs as a net, only MOFs in our database with the acs net will appear in the dropdown at the bottom of the page.<br>
If you select Cd as the metal, only MOFs in our database with Cd in them will appear in the dropdown.<br>
We define an ultrastable MOF as one with a predicted solvent removal stability ≥ 0.5 and a predicted thermal stability ≥ 446℃.</p><!-- Option to filter MOFs by whether they are ultrastable or not -->
<div class='row' style='margin-top: 0.5cm;'>
<div class='col-lg-4'>
Only ultrastable MOFs?
</div>
<div class='col-lg-8'>
<select class='form-control filter_option' id='ultrastable_option' style='font-size: 22px;'>
<option value="Yes">
Yes
</option>
<option value="No">
No
</option>
</select>
</div>
</div><!-- Option to filter MOFs by type -->
<div class='row' style='margin-top: 0.5cm;'>
<div class='col-lg-4'>
Type (number of distinct inorganic nodes, organic nodes, and edges)
</div>
<div class='col-lg-8'>
<select class='form-control filter_option' id='type_option' style='font-size: 22px;'>
<option value="Any">
Any
</option>
<option value="1, 0, 1">
1 inorg node, 0 org node, 1 edge
</option>
<option value="1, 1, 1">
1 inorg node, 1 org node, 1 edge
</option>
<option value="2, 0, 1">
2 inorg node, 0 org node, 1 edge
</option>
</select>
</div>
</div><!-- Option to filter building blocks by net -->
<div class='row' style='margin-top: 0.5cm;'>
<div class='col-lg-4'>
Net
</div>
<div class='col-lg-8'>
<input autocomplete="off" class='form-control locksMetrics filter_option' id='net_option' list='net_list' onmousedown="value = '';" placeholder="Any" style='width:100%; font-size: 22px;'>
</div><datalist id='net_list' style='font-size: 22px;'>
<!-- Defined near the end of the Javascript section below -->
</datalist>
</div><!-- Option to filter building blocks by metal -->
<div class='row' style='margin-top: 0.5cm;'>
<div class='col-lg-4'>
Metal
</div>
<div class='col-lg-8'>
<input autocomplete="off" class='form-control locksMetrics filter_option' id='metal_option' list='metal_list' onmousedown="value = '';" placeholder="Any" style='width:100%; font-size: 22px;'>
</div><datalist id='metal_list' style='font-size: 22px;'>
<!-- Defined near the end of the Javascript section below -->
</datalist>
</div><!-- Selection box for the inorganic node -->
<div class='row' style='margin-top: 0.5cm;'>
<div class='col-lg-4'>
Inorganic node
</div>
<div class='col-lg-8'>
<input autocomplete="off" class='form-control locksMetrics filter_option' id="inorg_node_option" list='inorg_node_list' onmousedown="value = '';" placeholder="Any" style='font-size: 22px;'>
</div><datalist id='inorg_node_list' style='font-size: 22px;'>
<!-- Defined near the end of the Javascript section below -->
</datalist>
</div><!-- Selection box for the organic node -->
<div class='row organic' style='margin-top: 0.5cm;'>
<div class='col-lg-4'>
Organic node
</div>
<div class='col-lg-8'>
<input autocomplete="off" class='form-control locksMetrics filter_option' id="org_node_option" list='org_node_list' onmousedown="value = '';" placeholder="Any" style='font-size: 22px;'>
</div><datalist id='org_node_list' style='font-size: 22px;'>
<!-- Defined near the end of the Javascript section below -->
</datalist>
</div><!-- Selection box for the edge -->
<div class='row' style='margin-top: 0.5cm;'>
<div class='col-lg-4'>
Edge
</div>
<div class='col-lg-8'>
<input autocomplete="off" class='form-control locksMetrics filter_option' id="edge_option" list='edge_list' onmousedown="value = '';" placeholder="Any" style='font-size: 22px;'>
</div><datalist id='edge_list' style='font-size: 22px;'>
<!-- Defined near the end of the Javascript section below -->
</datalist>
</div>
<h4 style='margin-top: 1cm; font-weight: bold;'>Download and visualize your selected <span class='filter'>filter</span> criteria building blocks</h4>
<div style='text-align:center; margin-top: 0.5cm;'>
<button class='btn btn-primary round_button toggle_button' id='toggle_inorg_node' type='button'>Inorganic node</button> <button class='btn btn-primary round_button toggle_button organic' id='toggle_org_node' type='button'>Organic node</button> <button class='btn btn-primary round_button toggle_button' id='toggle_edge' type='button'>Edge</button>
</div>
<div style='text-align:center; margin-top: 0.5cm;'>
<button class='btn btn-primary round_button toggle_button' id='download_bb' type='button'>Download</button> <button class='btn btn-primary round_button toggle_button' id='visualize_bb' type='button'>Visualize</button>
</div>
<div class='row' style='margin-top: 1cm;'>
<div class='mol-container' id='container-01' style='border-style:solid;border-width:2px;background-color: white;'>
<div id='container-01-note' style='position: relative; top: 7em; text-align: center; z-index: 2; font-size: 22px;'>
MOF building blocks are visualized here.<br>
Left click to rotate, scroll with mouse to zoom.
</div>
</div>
<div style="margin-bottom:0.5cm;"></div>
<div style='width:100%; text-align:center;'>
<button class='btn btn-primary round_button' id='reset_zoom' style='display:inline-block; width:50%; font-size: 22px;' type='button'>Reset zoom</button>
</div>
</div>
<h4 style='margin-top: 1cm; font-weight: bold;'>Select MOF (dropdown options are <span class='filter'>filtered</span>)</h4><!-- Selection box for the stable MOF -->
<div class='row' style='margin-top: 0.5cm;'>
<div class='col-lg-12'>
<input autocomplete="off" class='form-control locksMetrics' id="MOF_option" list='stable_MOF_list' onmousedown="value = '';" style='font-size: 22px;'>
</div><datalist id='stable_MOF_list' style='font-size: 22px;'>
<!-- Defined near the end of the Javascript section below -->
</datalist>
</div>
<div style='text-align:center; margin-top: 0.5cm;'>
<button class='btn btn-primary round_button' id='download_MOF_initial' style='display:inline-block; width:49%; font-size: 22px;' type='button'>Download selected MOF (unoptimized)</button> <button class='btn btn-primary round_button' id='download_MOF_optimized' style='display:inline-block; width:49%; font-size: 22px;' type='button'>Download selected MOF (optimized)</button>
</div>
<p style='text-align:center; margin-top: 0.25cm;'>Initial structures (.CIF) are generated with PORMAKE.<br>
Optimized structures (.CIF) are optimized with the UFF4MOF force field in LAMMPS.</p>
<p id='selected_MOF_data' style='text-align:left; margin-top: 0.5cm;'></p>
<div class='col-12' id='chart'></div>
</div>
<div class="navbar navbar-expand-lg relative navbar-dark bg-primary" style="margin-top: 50px; font-size: 24px;">
<div class="container">
<ul class="navbar-nav">
<li class="nav-item">
<a class="nav-link disabled">Site developed and maintained by the Kulik Group at MIT<br>
Contact: [email protected]</a>
</li>
</ul>
</div>
</div><!-- For any selected building blocks -->
<p id="bb_holder"></p><!-- This will never display anything. Just used to store a building block XYZ file content if the button "Inorganic node", "Organic node", or "Edge" is used -->
<!-- Begin JavaScript section -->
<script>
// Set up 3Dmol viewer
let element = $('#container-01');
let config = { backgroundColor: 'white' };
let component_viewer = $3Dmol.createViewer(element, config);
data = {};
// Hardcoding these lists based on https://zenodo.org/record/7091192
nets = ['Any', 'acs', 'acs-a', 'acs-f', 'acs-g', 'acs-h', 'acs-i', 'afi', 'afw', 'alb', 'ana', 'ana-e', 'ana-f', 'anh', 'ant', 'apo', 'atn', 'ato', 'bcg', 'bcs', 'bcs-a', 'bcu', 'bcu-b', 'bcu-f', 'bcu-g', 'bcu-h', 'bcu-i', 'bcu-j', 'bcu-k', 'bcu-l', 'bmn', 'bnn', 'bor-e', 'bpr', 'bsn', 'bto', 'bva', 'bwt', 'cab', 'cag', 'can', 'cbo', 'cdl', 'cds', 'cds-f', 'cdt', 'cha', 'cml', 'cor', 'crb', 'crr', 'crs', 'crs-a', 'csq', 'ctn', 'ctn-e', 'dag', 'deh', 'dei', 'dft', 'dia', 'dia-a', 'dia-f', 'dia-g', 'dia-j', 'dmp', 'ecb', 'ecc', 'ecd', 'ecf', 'ech', 'eci', 'ecj', 'ecm', 'ecn', 'ecs', 'ecv', 'eea', 'est', 'eta', 'eta-c', 'etb', 'etd', 'etf', 'fau', 'fca', 'fcd', 'fce', 'fcf', 'fcg', 'fch', 'fci', 'fcj', 'fcl', 'fcm', 'fcn', 'fcp', 'fcq', 'fcr', 'fcs', 'fcu', 'fcx', 'fda', 'fdc', 'fee', 'fgl', 'flu-e', 'fna', 'fnc', 'fnd', 'fne', 'fng', 'fnh', 'fni', 'fnj', 'fnk', 'fnl', 'fno', 'fnp', 'fnq', 'fnr', 'fns', 'fnt', 'fnu', 'fnv', 'fnw', 'fny', 'fnz', 'fob', 'fst', 'ftb', 'ftw', 'gan', 'gar', 'ghw', 'gie', 'gis', 'gme', 'gsi', 'hal', 'hbo', 'hcp', 'hex', 'hjm', 'hwx', 'iac', 'iac-e', 'ibd', 'icc', 'ict', 'ilc', 'irl', 'kag', 'kfi', 'lcs', 'lcs-a', 'lcs-e', 'lcs-f', 'lcv', 'lcv-a', 'lcv-e', 'lcv-f', 'lcx', 'lcy', 'lcy-a', 'lcy-a-x', 'lcy-e', 'lhb', 'lig', 'llj', 'llk', 'lll', 'loh', 'lon', 'lta', 'lvt', 'lvt-a', 'mdf', 'mer', 'mmt', 'mok', 'mon', 'msp', 'msw', 'myd', 'nbo', 'nbo-a', 'nbo-h', 'ncb', 'neb', 'nfa', 'nfb', 'nfc', 'nia', 'nia-e', 'nom', 'noo', 'nov', 'noy', 'noz', 'npo', 'ocu', 'ocu-e', 'ofo', 'ooa', 'oob', 'oof', 'osc', 'pbg', 'pbp', 'pbz', 'pcb', 'pcl', 'pcu', 'pcu-g', 'pcu-h', 'pcu-i', 'pem', 'pry', 'pth', 'pto', 'ptr', 'pts', 'pts-e', 'pyc', 'pyr', 'pyr-e', 'qdl', 'qtz', 'qtz-a', 'qtz-e', 'qtz-f', 'qtz-g', 'qtz-h', 'qtz-x', 'qzd', 'rac', 'reo', 'reo-e', 'rgd', 'rho', 'rhr', 'rhr-a', 'rkf', 'rob', 'rtl', 'scu', 'sev', 'sgn', 'sin', 'sit', 'skb', 'skc', 'ske', 'sma', 'smb', 'smc', 'smd', 'sme', 'smg', 'smi', 'smk', 'sml', 'smm', 'smn', 'smq', 'sms', 'smt', 'smu', 'smw', 'sne', 'sni', 'snk', 'snl', 'snp', 'snv-x', 'snw', 'snx', 'snz', 'soc', 'sod', 'sod-a', 'sod-e', 'sod-f', 'sod-g', 'sod-h', 'soe', 'sof', 'sog', 'soh', 'soi', 'sol', 'som', 'son', 'soo', 'sop', 'soq', 'sor', 'sou', 'sow', 'sqc', 'sqp', 'sra', 'srs', 'srs-a', 'srs-f', 'srs-g', 'ssa', 'ssb', 'ssc', 'sst', 'sth', 'sva', 'svb', 'svc', 'sve', 'svf', 'svh', 'svi', 'svj', 'svk', 'svm', 'svo', 'svv', 'svx', 'svy', 'svz', 'swa', 'swd', 'swe', 'swf', 'swi', 'swl', 'sxa', 'sxb', 'sxc', 'sxe', 'sxf', 'sxg', 'sxh', 'sxi', 'sxk', 'sxm', 'sxp', 'sxq', 'sxt', 'tbo', 'teo', 'tes', 'tfs', 'the', 'thp-x', 'ths', 'toc-e', 'tph', 'tsi', 'tsx', 'ttw', 'twf-e', 'twt', 'tzs', 'ubt', 'uka', 'ukb', 'ukc', 'ukd', 'uke', 'ukf', 'ukg', 'ukh', 'uki', 'ukj', 'ukk', 'ukl', 'ukm', 'ukn', 'uko', 'ukp', 'ukr', 'uks', 'ukt', 'uku', 'ukv', 'ukw', 'ukx', 'uky', 'ula', 'ulf', 'ulg', 'ulh', 'uli', 'ulj', 'ull', 'uma', 'umb', 'umc', 'umd', 'ume', 'umf', 'umg', 'umh', 'umj', 'umk', 'uml', 'umm', 'umn', 'umo', 'umq', 'umr', 'ums', 'umu', 'umv', 'umw', 'umx', 'umy', 'umz', 'una', 'unb', 'unc', 'und', 'une', 'unf', 'ung', 'unh', 'uni', 'unj', 'unl', 'unm', 'unn', 'uno', 'unp', 'unr', 'uns', 'unt', 'unu', 'unv', 'unw', 'unx', 'uny', 'uoa', 'uob', 'uoc', 'uod', 'uoe', 'uof', 'uog', 'uoh', 'uoi', 'uoj', 'uol', 'uom', 'uon', 'uoo', 'uop', 'uoq', 'uos', 'uot', 'uou', 'uov', 'uow', 'uox', 'uoy', 'uoz', 'upa', 'upb', 'upc', 'upd', 'ure', 'usf', 'uta', 'utb', 'utc', 'utg', 'utj', 'utk', 'utm', 'utn', 'uto', 'utp', 'utq', 'vab', 'vba', 'vbb', 'vbc', 'vbd', 'vbe', 'vbf', 'vbg', 'vbh', 'vbi', 'vbj', 'vbk', 'vbl', 'vbm', 'vbn', 'vbp', 'vbr', 'vbv', 'vbw', 'vbx', 'vby', 'vcb', 'vcc', 'vcd', 'vce', 'vcf', 'vch', 'vci', 'vcj', 'vck', 'vcl', 'vcm', 'vcn', 'vcp', 'vcq', 'vcr', 'vcu', 'vda', 'vdb', 'vma', 'vmb', 'vmc', 'vmd', 'vme', 'vmf', 'vmg', 'vmh', 'vmi', 'vmm', 'vmn', 'vmo', 'vmp', 'vmq', 'vmr', 'vmv', 'vmx', 'vmz', 'wbl', 'wfa', 'wfe', 'wfj', 'wfs', 'wft', 'wfu', 'wfv', 'wfw', 'wfx', 'wfy', 'wfz', 'wga', 'wgb', 'wgc', 'wgd', 'wge', 'wgf', 'wgh', 'wgi', 'wgj', 'wgl', 'wgm', 'wgn', 'wgo', 'wgp', 'wgq', 'wgr', 'wgs', 'wgt', 'wgu', 'wgw', 'wgz', 'whb', 'whc', 'whd', 'whe', 'whh', 'whj', 'whk', 'whm', 'whp', 'whq', 'whr', 'wht', 'whv', 'whw', 'why', 'whz', 'wia', 'wib', 'wif', 'wig', 'wil', 'wim', 'win', 'wio', 'wip', 'wiq', 'wir', 'wiu', 'wiv', 'wiw', 'wix', 'wiy', 'wiz', 'wjb', 'wjc', 'wjd', 'wje', 'wjf', 'wjg', 'wjh', 'wji', 'wjk', 'wjl', 'wjm', 'wjn', 'wjo', 'wjp', 'wjq', 'wjr', 'wjs', 'wjt', 'wju', 'wjv', 'wjw', 'wjx', 'wjy', 'wjz', 'wka', 'wkb', 'wkc', 'wkd', 'wke', 'wkf', 'wkh', 'wkj', 'wkl', 'wko', 'wkp', 'wkq', 'wkr', 'wkt', 'wku', 'wkw', 'wkx', 'wla', 'wlb', 'wlc', 'wld', 'wle', 'wlf', 'wlg', 'wlh', 'wli', 'wlj', 'wlk', 'wll', 'wlm', 'wln', 'wlp', 'wlq', 'wlr', 'wls', 'wlt', 'wlu', 'wmb', 'wmc', 'wme', 'wmg', 'wmi', 'wmn', 'wmp', 'wmt', 'wmv', 'wmx', 'wmy', 'wmz', 'wna', 'wnd', 'wne', 'wng', 'wnh', 'wni', 'wnj', 'wnm', 'wnn', 'wno', 'wnr', 'wns', 'wnt', 'wnx', 'wny', 'wnz', 'wse', 'wuy', 'xbj', 'xfa', 'xfb', 'xfc', 'xfd', 'xfe', 'xff', 'xfg', 'xfh', 'xfi', 'xfk', 'xfp', 'xfr', 'xfs', 'xft', 'xfu', 'xfw', 'xfx', 'xfy', 'xfz', 'yfa', 'yfb', 'yfc', 'yfd', 'yff', 'yfg', 'yfh', 'yfj', 'yfk', 'yfl', 'yfm', 'yfn', 'yfo', 'yfq', 'yfr', 'yfs', 'yft', 'yfu', 'yfw', 'yfx', 'yfy', 'yfz', 'yyz', 'zfa', 'zfb', 'zfc', 'zfd', 'zfe', 'zff', 'zfg', 'zfh', 'zfi', 'zfj', 'zfk', 'zfl', 'zfm', 'zfn', 'zfo', 'zfp', 'zfq', 'zfr', 'zfs', 'zft', 'zfu', 'zfv', 'zfw', 'zfx', 'zfy', 'zga', 'zni', 'zzz']
// Nets that are present in the ultrastable set of MOFs:
ultrastable_nets = ['Any', 'acs', 'afi', 'alb', 'ana', 'ana-e', 'ana-f', 'anh', 'apo', 'atn', 'ato', 'bcg', 'bcs', 'bcu', 'bcu-b', 'bcu-f', 'bcu-h', 'bcu-i', 'bcu-k', 'bcu-l', 'bmn', 'bpr', 'bsn', 'bva', 'bwt', 'cag', 'can', 'cbo', 'cds-f', 'cha', 'cml', 'cor', 'crs', 'crs-a', 'csq', 'ctn', 'dag', 'deh', 'dei', 'dia-a', 'dia-j', 'dmp', 'ecc', 'ecd', 'ecf', 'ech', 'eci', 'ecj', 'ecm', 'ecn', 'ecs', 'ecv', 'eea', 'etb', 'etf', 'fau', 'fca', 'fcd', 'fcg', 'fch', 'fci', 'fcj', 'fcl', 'fcm', 'fcn', 'fcp', 'fcq', 'fcr', 'fcs', 'fcu', 'fdc', 'fgl', 'flu-e', 'fnc', 'fnd', 'fng', 'fnh', 'fnj', 'fnk', 'fnl', 'fno', 'fnp', 'fns', 'fob', 'ftw', 'gan', 'gar', 'ghw', 'gie', 'gis', 'gme', 'gsi', 'hal', 'hbo', 'hcp', 'hex', 'hjm', 'hwx', 'iac', 'iac-e', 'ibd', 'ict', 'ilc', 'kag', 'kfi', 'lcs', 'lcs-a', 'lcs-e', 'lcs-f', 'lcv-a', 'lcv-e', 'lcv-f', 'lcx', 'lcy', 'lcy-a', 'lcy-a-x', 'lcy-e', 'lhb', 'lig', 'llk', 'lll', 'lta', 'lvt-a', 'mdf', 'mer', 'mok', 'mon', 'msp', 'myd', 'nbo-h', 'neb', 'nfa', 'nfb', 'nfc', 'nom', 'ocu', 'oof', 'pbg', 'pbp', 'pbz', 'pcb', 'pcl', 'pcu', 'pcu-g', 'pcu-h', 'pcu-i', 'pem', 'pry', 'pth', 'pto', 'ptr', 'pts', 'pyc', 'pyr', 'pyr-e', 'qtz-e', 'qtz-x', 'reo', 'rho', 'rhr', 'rhr-a', 'rkf', 'rob', 'rtl', 'scu', 'sin', 'sit', 'skb', 'ske', 'sma', 'smb', 'smc', 'smd', 'sme', 'smg', 'smk', 'sml', 'smm', 'smn', 'smq', 'sms', 'smu', 'smw', 'sne', 'sni', 'snk', 'snl', 'snp', 'snv-x', 'snw', 'snx', 'snz', 'soc', 'sod-a', 'sod-e', 'sod-f', 'sod-g', 'sod-h', 'sog', 'soh', 'soi', 'sol', 'som', 'son', 'sop', 'soq', 'sor', 'sou', 'sow', 'sqc', 'srs-a', 'srs-f', 'srs-g', 'ssa', 'ssb', 'sst', 'sth', 'svb', 'svc', 'svm', 'svo', 'svx', 'svy', 'swa', 'swf', 'swl', 'sxa', 'sxb', 'sxc', 'sxe', 'sxf', 'sxg', 'sxh', 'sxi', 'sxt', 'tbo', 'tes', 'tfs', 'thp-x', 'toc-e', 'tph', 'tsi', 'tsx', 'twf-e', 'tzs', 'ubt', 'uka', 'ukb', 'ukc', 'ukd', 'uke', 'ukf', 'ukg', 'ukh', 'uki', 'ukj', 'ukk', 'ukl', 'ukm', 'ukn', 'uko', 'ukp', 'ukr', 'uks', 'ukt', 'ukv', 'ukw', 'ukx', 'uky', 'ula', 'ulg', 'ulh', 'uli', 'ulj', 'ull', 'uma', 'umc', 'umd', 'ume', 'umh', 'umk', 'uml', 'umm', 'umn', 'umo', 'umq', 'umr', 'ums', 'umu', 'umv', 'umx', 'umy', 'umz', 'una', 'unb', 'und', 'une', 'unf', 'ung', 'unh', 'unl', 'unn', 'uno', 'unp', 'unr', 'uns', 'unt', 'unu', 'unv', 'unw', 'unx', 'uoa', 'uob', 'uod', 'uoe', 'uof', 'uoh', 'uoi', 'uol', 'uon', 'uop', 'uoq', 'uos', 'uot', 'uou', 'uow', 'uox', 'uoy', 'uoz', 'upb', 'upc', 'upd', 'ure', 'usf', 'uta', 'utc', 'utj', 'utm', 'utn', 'utq', 'vab', 'vba', 'vbb', 'vbc', 'vbd', 'vbe', 'vbf', 'vbg', 'vbh', 'vbi', 'vbj', 'vbk', 'vbm', 'vbn', 'vbp', 'vbr', 'vbv', 'vbw', 'vby', 'vcb', 'vcc', 'vcd', 'vce', 'vcf', 'vch', 'vci', 'vck', 'vcl', 'vcu', 'vda', 'vdb', 'vmf', 'vmg', 'vmh', 'vmv', 'vmx', 'vmz', 'wbl', 'wfa', 'wfe', 'wfj', 'wfs', 'wfx', 'wfz', 'wga', 'wgb', 'wgc', 'wgd', 'wge', 'wgf', 'wgh', 'wgi', 'wgj', 'wgl', 'wgm', 'wgn', 'wgo', 'wgp', 'wgq', 'wgr', 'wgs', 'wgt', 'wgw', 'whh', 'whk', 'whm', 'whp', 'whq', 'whr', 'wht', 'whv', 'whw', 'why', 'whz', 'wia', 'wib', 'wig', 'wil', 'wim', 'wio', 'wip', 'wiq', 'wir', 'wiu', 'wiv', 'wiw', 'wjb', 'wjc', 'wjd', 'wje', 'wjf', 'wjg', 'wji', 'wjr', 'wjz', 'wkf', 'wkh', 'wkj', 'wkl', 'wkp', 'wkq', 'wkr', 'wku', 'wkw', 'wla', 'wlb', 'wle', 'wlf', 'wlg', 'wlh', 'wlk', 'wll', 'wlm', 'wln', 'wlp', 'wlq', 'wlr', 'wls', 'wlt', 'wlu', 'wmc', 'wme', 'wmg', 'wmi', 'wmn', 'wmp', 'wmt', 'wmv', 'wmy', 'wmz', 'wna', 'wnd', 'wne', 'wnh', 'wnm', 'wno', 'wns', 'wnz', 'wse', 'xfc', 'xfe', 'xff', 'xfg', 'xfh', 'xfs', 'xfz', 'yfc', 'yfd', 'yfj', 'yfl', 'yfm', 'yfo', 'yfq', 'yfr', 'yfs', 'yft', 'yfu', 'yfw', 'yfy', 'zfc', 'zfd', 'zfe', 'zfi', 'zfj', 'zfk', 'zfl', 'zfm', 'zfn', 'zfo', 'zfp', 'zfq', 'zfv', 'zfw', 'zfx', 'zfy', 'zga', 'zni', 'zzz']
metals = ['Any', 'Cd', 'Co', 'Cu', 'Dy', 'Eu', 'Fe', 'Gd', 'Hf', 'Ho', 'In', 'La', 'Li', 'Mg', 'Mn', 'Na', 'Nd', 'Pr', 'Sc', 'Sm', 'Sr', 'Tb', 'U', 'Zn', 'Zr']
// Metals that are present in the ultrastable set of MOFs:
ultrastable_metals = ['Any', 'Cd', 'Co', 'Cu', 'Dy', 'Eu', 'Fe', 'Gd', 'Ho', 'In', 'La', 'Li', 'Mg', 'Mn', 'Nd', 'Pr', 'Sc', 'Sm', 'Tb', 'U', 'Zn']
inorg_nodes = ['Any', 'AJUNOK_clean_sbu_0', 'AZAVOO_clean_sbu_0', 'BELTOD_clean_sbu_0', 'BEQFEK_clean_sbu_0',
'BETDAH_clean_sbu_0', 'BETDEL_clean_sbu_0', 'BETDIP_clean_sbu_0', 'BETFAJ_clean_sbu_0',
'BETFEN_clean_sbu_0', 'BETGAK_clean_sbu_0', 'BOTCEU_clean_sbu_0', 'CEKHIL_clean_sbu_0',
'CIFDUS_clean_sbu_1', 'CUKXOW_clean_sbu_0', 'CUWYAW_clean_sbu_0', 'EBIMEJ_clean_sbu_0',
'ENOWUB_clean_sbu_0', 'EQERAU_clean_sbu_0', 'ESEHIV_clean_sbu_0', 'EYACOX_clean_sbu_0',
'EYACOX_clean_sbu_1', 'EZIPEK_clean_sbu_0', 'FANWIC_clean_sbu_0', 'FUNLAD_clean_sbu_0',
'GALJAG_clean_sbu_0', 'GEDQOX_clean_sbu_0', 'GIZVER_clean_sbu_0', 'HICVOG_clean_sbu_0',
'HISSIN_clean_sbu_0', 'HISSIN_clean_sbu_1', 'ICAMEG_clean_sbu_1', 'ICIZOL_clean_sbu_0',
'INOVEN_clean_sbu_0', 'IYUCEM_clean_sbu_0', 'IZENUY_clean_sbu_0', 'JUFBIX_clean_sbu_0',
'KAKCAD_clean_sbu_0', 'KOZSID_clean_sbu_0', 'KUFVIS_clean_sbu_0', 'KUMBOL_clean_sbu_0',
'KUMBOL_clean_sbu_1', 'KUMBUR_clean_sbu_0', 'KUMBUR_clean_sbu_1', 'KUMJIN_clean_sbu_0',
'KUMJIN_clean_sbu_1', 'LEVNOQ01_clean_sbu_1', 'LIZSOE_clean_sbu_0', 'MAKGOX_clean_sbu_0',
'MAKGUD_clean_sbu_1', 'MIDCAF_clean_sbu_0', 'MIFKUJ_clean_sbu_0', 'MUDLON_clean_sbu_0',
'NAHDIM_clean_sbu_0', 'NAHDIM_clean_sbu_2', 'NAWXER_clean_sbu_0', 'NUHQIS_clean_sbu_0',
'NUHQUE_clean_sbu_2', 'NUHRAL_clean_sbu_3', 'OJICUG_clean_sbu_0', 'OLANAS_clean_sbu_1',
'OLANAS_clean_sbu_2', 'OLANEW_clean_sbu_0', 'OLANEW_clean_sbu_1', 'OLANEW_clean_sbu_2',
'OLANEW_clean_sbu_3', 'OLANEW_clean_sbu_4', 'PAMTOO_clean_sbu_0', 'PAMTUU_clean_sbu_0',
'PORLAL_clean_sbu_0', 'QEWDON_clean_sbu_0', 'QUQFOY_clean_sbu_1', 'QUQFOY_clean_sbu_3',
'SARMOO_clean_sbu_0', 'TAGTUT_clean_sbu_1', 'TAGTUT_clean_sbu_3', 'TATPOV_clean_sbu_0',
'UKALOJ_clean_sbu_0', 'UKIBUN_clean_sbu_0', 'UXUYUI_clean_sbu_0', 'VETTIZ_charged_sbu_0',
'VOLQOD_clean_sbu_1', 'WAQDOJ_charged_sbu_0', 'WUSLED_clean_sbu_0', 'XADDAJ01_clean_sbu_3',
'XOMCOT_clean_sbu_0', 'XOMCOT_clean_sbu_1', 'XUDNAN_clean_sbu_1', 'ZALLEG_clean_sbu_0']
// Inorganic nodes that are present in the ultrastable set of MOFs:
ultrastable_inorg_nodes = ['Any', 'AJUNOK_clean_sbu_0', 'AZAVOO_clean_sbu_0', 'BEQFEK_clean_sbu_0', 'BETDAH_clean_sbu_0', 'BETDEL_clean_sbu_0', 'BETDIP_clean_sbu_0', 'BETFAJ_clean_sbu_0', 'BETFEN_clean_sbu_0', 'BETGAK_clean_sbu_0', 'CEKHIL_clean_sbu_0', 'CIFDUS_clean_sbu_1', 'CUKXOW_clean_sbu_0', 'CUWYAW_clean_sbu_0', 'EBIMEJ_clean_sbu_0', 'ESEHIV_clean_sbu_0', 'EYACOX_clean_sbu_0', 'EZIPEK_clean_sbu_0', 'FUNLAD_clean_sbu_0', 'GALJAG_clean_sbu_0', 'GEDQOX_clean_sbu_0', 'GIZVER_clean_sbu_0', 'HICVOG_clean_sbu_0', 'HISSIN_clean_sbu_0', 'HISSIN_clean_sbu_1', 'ICAMEG_clean_sbu_1', 'INOVEN_clean_sbu_0', 'IZENUY_clean_sbu_0', 'JUFBIX_clean_sbu_0', 'KOZSID_clean_sbu_0', 'KUFVIS_clean_sbu_0', 'KUMBOL_clean_sbu_0', 'KUMBOL_clean_sbu_1', 'KUMBUR_clean_sbu_0', 'KUMBUR_clean_sbu_1', 'KUMJIN_clean_sbu_0', 'KUMJIN_clean_sbu_1', 'LEVNOQ01_clean_sbu_1', 'LIZSOE_clean_sbu_0', 'MAKGUD_clean_sbu_1', 'MIDCAF_clean_sbu_0', 'MIFKUJ_clean_sbu_0', 'MUDLON_clean_sbu_0', 'NAHDIM_clean_sbu_0', 'NAWXER_clean_sbu_0', 'NUHQIS_clean_sbu_0', 'NUHQUE_clean_sbu_2', 'NUHRAL_clean_sbu_3', 'OJICUG_clean_sbu_0', 'OLANAS_clean_sbu_2', 'OLANEW_clean_sbu_0', 'OLANEW_clean_sbu_2', 'OLANEW_clean_sbu_3', 'PAMTOO_clean_sbu_0', 'PAMTUU_clean_sbu_0', 'QEWDON_clean_sbu_0', 'QUQFOY_clean_sbu_1', 'QUQFOY_clean_sbu_3', 'TAGTUT_clean_sbu_1', 'TAGTUT_clean_sbu_3', 'TATPOV_clean_sbu_0', 'UKALOJ_clean_sbu_0', 'UXUYUI_clean_sbu_0', 'VETTIZ_charged_sbu_0', 'VOLQOD_clean_sbu_1', 'WUSLED_clean_sbu_0', 'XADDAJ01_clean_sbu_3', 'XOMCOT_clean_sbu_0', 'XOMCOT_clean_sbu_1', 'ZALLEG_clean_sbu_0']
org_nodes = ['Any', 'APAZEY_clean_linker_0', 'AZAVOO_clean_linker_0',
'BELTOD_clean_linker_0', 'BEQFEK_clean_linker_11', 'BETDAH_clean_linker_0', 'BETDEL_clean_linker_0',
'BETDIP_clean_linker_0', 'CEKHIL_clean_linker_0', 'CUKXOW_clean_linker_0', 'CUQRIR_clean_linker_1',
'ESEHIV_clean_linker_0', 'GIZVER_clean_linker_0', 'INOVEN_clean_linker_0', 'IYUCEM_clean_linker_1',
'IZENUY_clean_linker_0', 'KAKCAD_clean_linker_0', 'KUFVIS_clean_linker_0', 'LEJCEK_clean_linker_0',
'MAKGUD_clean_linker_0', 'MIDCAF_clean_linker_0', 'MIFKUJ_clean_linker_1', 'MUDLON_clean_linker_0',
'NAHDIM_clean_linker_0', 'NAWXER_clean_linker_0', 'PAMTOO_clean_linker_0', 'QEWDON_clean_linker_0',
'QUQFOY_clean_linker_2', 'TATPOV_clean_linker_0', 'UFIREI_clean_linker_0', 'UWAGAB01_clean_linker_0',
'VETTIZ_charged_linker_0', 'WOSHET_clean_linker_1']
// Organic nodes that are present in the ultrastable set of MOFs:
ultrastable_org_nodes = ['Any', 'AZAVOO_clean_linker_0', 'BELTOD_clean_linker_0', 'BETDAH_clean_linker_0', 'BETDIP_clean_linker_0', 'CUQRIR_clean_linker_1', 'ESEHIV_clean_linker_0', 'GIZVER_clean_linker_0', 'INOVEN_clean_linker_0', 'IZENUY_clean_linker_0', 'KAKCAD_clean_linker_0', 'KUFVIS_clean_linker_0', 'MIDCAF_clean_linker_0', 'MIFKUJ_clean_linker_1', 'MUDLON_clean_linker_0', 'NAHDIM_clean_linker_0', 'NAWXER_clean_linker_0', 'PAMTOO_clean_linker_0', 'QEWDON_clean_linker_0', 'VETTIZ_charged_linker_0']
edges = ['Any', 'none', 'AJUNOK_clean_linker_0', 'CIFDUS_clean_linker_0',
'EYOCIG_clean_linker_4', 'EZIPEK_clean_linker_0', 'FUNLAD_clean_linker_0', 'FUNLAD_clean_linker_1',
'KIFKEQ_clean_linker_1', 'MIFKUJ_clean_linker_0', 'OJICUG_clean_linker_0', 'TEMPAE_clean_linker_10',
'UKIBIB_clean_linker_0', 'UKIBUN_clean_linker_0', 'UVAHIK_clean_linker_0', 'XIVTED_clean_linker_0',
'XUDNAN_clean_linker_2', 'ZUJKAS_clean_linker_0']
// Edges that are present in the ultrastable set of MOFs:
ultrastable_edges = ['Any', 'none', 'AJUNOK_clean_linker_0', 'CIFDUS_clean_linker_0', 'EYOCIG_clean_linker_4', 'EZIPEK_clean_linker_0', 'FUNLAD_clean_linker_0', 'FUNLAD_clean_linker_1', 'KIFKEQ_clean_linker_1', 'MIFKUJ_clean_linker_0', 'OJICUG_clean_linker_0', 'TEMPAE_clean_linker_10', 'UVAHIK_clean_linker_0', 'XIVTED_clean_linker_0', 'XUDNAN_clean_linker_2', 'ZUJKAS_clean_linker_0']
success_green = '#18bc9c';
original_blue = '#2c3e50';
inorg_node_color = original_blue;
org_node_color = original_blue;
edge_color = original_blue;
// When the Type selection is changed
$('#type_option').change(function() {
type = $('#type_option').val()
if (type === 'Any') { // Organic nodes permitted, since no restriction of type.
$('.organic').show()
}
else if (type === '1, 1, 1') { // This type has an organic node
$('.organic').show()
}
else { // The other two categories do not have an organic node.
$('.organic').hide()
}
});
// When any filter is clicked or changed
$('.filter_option').on("click change", function () {
component_viewer.clear(); // clear any building block visualization
$('#MOF_option').mousedown() // clear the stable MOF option section
$('#selected_MOF_data').hide()
recolor("Reset")
$('#chart').text(''); // clear the breakdown temperature plot
filter_dictionary = { 'inorg_node': $('#inorg_node_option').val(),
'org_node': $('#org_node_option').val(),
'edge': $('#edge_option').val(),
'metal': $('#metal_option').val(),
'type': $('#type_option').val(),
'net': $('#net_option').val(),
'ultrastable': $('#ultrastable_option').val()
}
$.post("/filter_MOFs", JSON.stringify(filter_dictionary)).done(
function (response) {
filtered_stable_MOFs = response['filtered_MOFs']
document.getElementById('stable_MOF_list').innerHTML = option_generator(filtered_stable_MOFs)
})
})
// When the Only ultrastable MOFs? filter is changed
$('#ultrastable_option').change(function() {
current_option = $('#ultrastable_option').val()
if (current_option === 'Yes') {
dropdown_populator_ultrastable()
} else if (current_option === 'No') {
dropdown_populator()
}
})
// Recolors the building block selection buttons based on the string `bb_type`
function recolor(bb_type) {
switch(bb_type) {
case 'Inorganic node':
inorg_node_color = success_green
org_node_color = original_blue
edge_color = original_blue
break;
case 'Organic node':
inorg_node_color = original_blue
org_node_color = success_green
edge_color = original_blue
break;
case 'Edge':
inorg_node_color = original_blue
org_node_color = original_blue
edge_color = success_green
break;
case 'Reset':
inorg_node_color = original_blue
org_node_color = original_blue
edge_color = original_blue
break;
}
// Recoloring buttons
$('#toggle_inorg_node').css({ 'background-color': inorg_node_color, 'border-color': inorg_node_color });
$('#toggle_org_node').css({ 'background-color': org_node_color, 'border-color': org_node_color });
$('#toggle_edge').css({ 'background-color': edge_color, 'border-color': edge_color });
}
// When the "Inorganic node" button is clicked
$('#toggle_inorg_node').click(function () {
console.log($('#inorg_node_option').val())
if ($('#inorg_node_option').val() === 'Any' || $('#inorg_node_option').val() === '') {
// The empty string occurs if the user clicks on the selection box, and then clicks off without selecting anything
alert('Must select a specific inorganic node for filtering, if you want to download and visualize an inorganic node')
}
else if (! inorg_nodes.includes($('#inorg_node_option').val())) {
alert('Invalid inorganic node selection')
}
else {
// Getting the XYZ information for the selected inorganic node
selected_bb = $('#inorg_node_option').val()
$.post("/bb", JSON.stringify(selected_bb)).done(
function (response) {
document.getElementById('bb_holder').value = response
})
recolor("Inorganic node")
}
})
// When the "Organic node" button is clicked
$('#toggle_org_node').click(function () {
if ($('#org_node_option').val() === 'Any' || $('#org_node_option').val() === '') {
// The empty string occurs if the user clicks on the selection box, and then clicks off without selecting anything
alert('Must select a specific organic node for filtering, if you want to download and visualize an organic node')
}
else if (! org_nodes.includes($('#org_node_option').val())) {
alert('Invalid inorganic node selection')
}
else {
// Getting the XYZ information for the selected organic node
selected_bb = $('#org_node_option').val()
$.post("/bb", JSON.stringify(selected_bb)).done(
function (response) {
document.getElementById('bb_holder').value = response
})
recolor("Organic node")
}
})
// When the "Edge" button is clicked
$('#toggle_edge').click(function () {
if ($('#edge_option').val() === 'Any' || $('#edge_option').val() === '') {
// The empty string occurs if the user clicks on the selection box, and then clicks off without selecting anything
alert('Must select a specific edge for filtering, if you want to download and visualize an edge')
}
else if (! edges.includes($('#edge_option').val())) {
alert('Invalid edge selection')
}
else {
// Getting the XYZ information for the selected edge
selected_bb = $('#edge_option').val()
$.post("/bb", JSON.stringify(selected_bb)).done(
function (response) {
document.getElementById('bb_holder').value = response
})
recolor("Edge")
}
})
// This function is used for downloading xyz's of components
// filename is the name of the file to be downloaded. text is the contents of the file.
function download(filename, text) {
var element = document.createElement('a');
element.setAttribute('href', 'data:text/plain;charset=utf-8,' + encodeURIComponent(text));
element.setAttribute('download', filename);
element.style.display = 'none';
document.body.appendChild(element);
element.click();
document.body.removeChild(element);
}
// This function is called when the "Download" button is clicked
// Downloads an xyz file
$('#download_bb').click(function () {
// Check which building block is selected, if any
if (inorg_node_color === success_green) {
bb_name = $('#inorg_node_option').val()
download(bb_name + '.xyz', $('#bb_holder').val())
}
else if (org_node_color === success_green) {
bb_name = $('#org_node_option').val()
download(bb_name + '.xyz', $('#bb_holder').val())
}
else if (edge_color === success_green) {
bb_name = $('#edge_option').val()
download(bb_name + '.xyz', $('#bb_holder').val())
}
else {
alert('You must select a building block in order to download.')
return // Leave the function
}
})
// This function is called when the "Visualize" button is clicked
// Visualizes the building block structure
$('#visualize_bb').click(function () {
if (inorg_node_color === success_green || org_node_color === success_green || edge_color === success_green) { // A component has chosen in the filter section and has been indicated with the corresponding button press.
$('#container-01-note').text('');
component_viewer.clear();
component_viewer.addModel($('#bb_holder').val(), "xyz"); // $('#bb_holder').val() contains the geometry
component_viewer.setStyle({}, { stick: { radius: 0.25 } });
component_viewer.zoomTo();
component_viewer.render();
}
else {
alert('You must select a building block in order to visualize.')
return // Leave the function
}
})
// This function is called when the "Reset zoom" button is clicked
// Resets the zoom level of the 3Dmol viewer.
$('#reset_zoom').click(function () {
component_viewer.zoomTo();
})
// This function is called when the "Download selected MOF (unoptimized)" button is clicked.
// Downloads the selected MOF.
$('#download_MOF_initial').click(function () {
if ($('#MOF_option').val() === '') {
alert('Must select a MOF to be downloaded')
}
else {
selected_MOF = $('#MOF_option').val()
window.location = 'unoptimized_geo/' + selected_MOF + '.cif'; // download cif file. See serve_unoptimized_MOF in app.py
}
})
// This function is called when the "Download selected MOF (optimized)" button is clicked.
// Downloads the selected MOF.
$('#download_MOF_optimized').click(function () {
if ($('#MOF_option').val() === '') {
alert('Must select a MOF to be downloaded')
}
else {
selected_MOF = $('#MOF_option').val()
// Check if the optimized geometry exists. If not, generate an alert.
$.post("/opt_geo_existence_check", JSON.stringify(MOF_name)).done(
function (response) {
if (response === 'No') {
alert("No optimized geometry available for the selected MOF.")
} else { // The optimized geometry is available.
window.location = 'optimized_geo/' + selected_MOF + '.cif'; // download cif file. See serve_optimized_MOF in app.py
}
})
}
})
// This function is called when a new stable MOF is selected in the "Select a stable MOF" dropdown.
// Displays information on the selected MOF.
$('#MOF_option').on("click change", function (){ // Triggered by either a click or a change.
if ($('#MOF_option').val() === ''){ // No MOF selected.
$('#selected_MOF_data').hide()
return // exit function
}
else {
$('#selected_MOF_data').show()
}
MOF_name = $('#MOF_option').val()
// Getting data on the selected MOF from the backend.
$.post("/data_pull", JSON.stringify(MOF_name)).done(
function (response) {
is_ultrastable = response['is_ultrastable']
solvent_prediction = response['solvent_removal_stability']
thermal_prediction = response['thermal_stability']
moduli_info = response['moduli_info']
uptake_info = response['uptake_info']
if (is_ultrastable) {
data_on_MOF = "<span style='color:#D5B942; font-weight: bold'>Ultrastable MOF!<\/span><br />" // <br /> for a new line in display.
// Using coolors.co website. #2D3D50, #1ABB9C, #BE1A2F --> #D5B942
}
else {
data_on_MOF = ""
}
if (solvent_prediction == null && thermal_prediction == null) {
return // exit the function
} else {
// <br /> for a new line in display. ℃ is degrees celsius in decimal
data_on_MOF += "The solvent removal stability prediction for the selected MOF is " + solvent_prediction + ".<br />"
// preparing the human-interpretable solvent removal stability prediction
if (solvent_prediction <= 0.2) {
verdict = 'ANN is very confident the MOF is unstable upon solvent removal.';
}
else if (solvent_prediction <= 0.4) {
verdict = 'ANN is fairly confident the MOF is unstable upon solvent removal.';
}
else if (solvent_prediction <= 0.5) {
verdict = 'ANN is uncertain, but predicts the MOF is unstable upon solvent removal.';
}
else if (solvent_prediction <= 0.6) {
verdict = 'ANN is uncertain, but predicts the MOF is stable upon solvent removal.';
}
else if (solvent_prediction <= 0.8) {
verdict = 'ANN is fairly confident the MOF is stable upon solvent removal.';
}
else {
verdict = 'ANN is very confident the MOF is stable upon solvent removal.';
}
data_on_MOF += "      " + verdict + "<br />" //   is a space
+ "The thermal stability prediction (breakdown temperature) for the selected MOF is " + thermal_prediction + "℃.<br />"
// Check if we have moduli information.
if (moduli_info != null) {
data_on_MOF += "<br /><b>Moduli Information<\/b><br />" // <b> for bold
+ "Elastic Voight (K<sub>V<\/sub>) is " + moduli_info["KV"] + " GPa<br />"
+ "Elastic Reuss (K<sub>R<\/sub>) is " + moduli_info["KR"] + " GPa<br />"
+ "Voight-Reuss-Hill elastic average (K<sub>VRH<\/sub>) is " + moduli_info["KVRH"] + " GPa<br />"
+ "Shear Voight (G<sub>V<\/sub>) is " + moduli_info["GV"] + " GPa<br />"
+ "Shear Reuss (G<sub>R<\/sub>) is " + moduli_info["GR"] + " GPa<br />"
+ "Voight-Reuss-Hill shear average (G<sub>VRH<\/sub>) is " + moduli_info["GVRH"] + " GPa<br />"
} // <sub><\/sub> is for subscript text.
// Check if we have uptake information.
if (uptake_info != null) {
data_on_MOF += "<br /><b>Uptake Information<\/b><br />"
+ "Low P (5.8 bar) uptake is " + uptake_info["uptake_low_p (cm3 methane/g framework)"] + " cm³ methane/g framework<br />"
+ "Equivalently, low P (5.8 bar) uptake is " + uptake_info["uptake_low_p (cm3 methane/cm3 framework)"] + " cm³ methane/cm³ framework<br />"
+ "High P (65 bar) uptake is " + uptake_info["uptake_high_p (cm3 methane/g framework)"] + " cm³ methane/g framework<br />"
+ "Equivalently, high P (65 bar) uptake is " + uptake_info["uptake_high_p (cm3 methane/cm3 framework)"] + " cm³ methane/cm³ framework<br />"
}
}
document.getElementById('selected_MOF_data').innerHTML = data_on_MOF
// making the thermal breakdown temperatures plot
myDict = { 'prediction': true, 'temperature': thermal_prediction, 'temperature_data_type': 'float' }
$.post("/plot_thermal_stability", JSON.stringify(myDict)).done(function (response) {
console.log('entered the plot_thermal_stability post')
$('#chart').html(response);
})
})
})
// When the "Dark mode" button is clicked:
black = '#000000'
white = '#FFFFFF'
$('#dark_mode').click(function () { // change background and button text depending on button state
button_text = document.getElementById('dark_mode').textContent
if (button_text === 'Dark mode') { // make background dark and text white
$('body').css("background-color", black);
document.getElementById('dark_mode').textContent = 'Light mode';
$('.zebra').css('color', white)
$('#header_background').css('background-image', 'url(\'banner_dark\')')
}
else { // Button says Light mode; make background white and text black
$('body').css("background-color", white);
document.getElementById('dark_mode').textContent = 'Dark mode';
$('.zebra').css('color', black)
$('#header_background').css('background-image', 'url(\'banner_light\')')
}
})
// option_generator is a helper function for populating dropdowns on the website
var option_generator = function(my_list) {
var options = ''
for (var i = 0; i < my_list.length; i++) {
options += '<option value="' + my_list[i] + '" />';
}
return options
}
// functions to handle the button color change of certain buttons upon mouse hover
// since we change the colors of certain buttons and lose the default hover color change
$("#toggle_inorg_node").hover(function () {
$(this).css("background-color", "#1D2B37"); // #1D2B37 is the dark blue that is the default hover color for the buttons
$(this).css("border-color", "#1D2B37");
}, function () {
$(this).css("background-color", inorg_node_color);
$(this).css("border-color", inorg_node_color);
});
$("#toggle_org_node").hover(function () {
$(this).css("background-color", "#1D2B37"); // #1D2B37 is the dark blue that is the default hover color for the buttons
$(this).css("border-color", "#1D2B37");
}, function () {
$(this).css("background-color", org_node_color);
$(this).css("border-color", org_node_color);
});
$("#toggle_edge").hover(function () {
$(this).css("background-color", "#1D2B37"); // #1D2B37 is the dark blue that is the default hover color for the buttons
$(this).css("border-color", "#1D2B37");
}, function () {
$(this).css("background-color", edge_color);
$(this).css("border-color", edge_color);
});
// Populating dropdowns in this next section. This happens when the browser is opened.
dropdown_populator_ultrastable()
// This function is used for populating dropdowns with the full range of options.
function dropdown_populator() {
// Populating the net dropdown
document.getElementById('net_list').innerHTML = option_generator(nets);
// Populating the metal dropdown
document.getElementById('metal_list').innerHTML = option_generator(metals);
// Populating the inorganic node dropdown
document.getElementById('inorg_node_list').innerHTML = option_generator(inorg_nodes);
// Populating the organic node dropdown
document.getElementById('org_node_list').innerHTML = option_generator(org_nodes)
// Populating the edge dropdown
document.getElementById('edge_list').innerHTML = option_generator(edges)
}
// This function is used for populating dropdowns with the ultrastable range of options.
function dropdown_populator_ultrastable() {
document.getElementById('net_list').innerHTML = option_generator(ultrastable_nets);
document.getElementById('metal_list').innerHTML = option_generator(ultrastable_metals);
document.getElementById('inorg_node_list').innerHTML = option_generator(ultrastable_inorg_nodes);
document.getElementById('org_node_list').innerHTML = option_generator(ultrastable_org_nodes)
document.getElementById('edge_list').innerHTML = option_generator(ultrastable_edges)
}
// The code below runs when this webpage is opened.
$('#ultrastable_option').val("Yes") // Setting the default value
$('#type_option').val("Any") // Setting the default value
$('#net_option').val("Any") // Setting the default value
$('#metal_option').val("Any") // Setting the default value
$('#inorg_node_option').val("Any") // Setting the default value
$('#org_node_option').val("Any") // Setting the default value
$('#edge_option').val("Any") // Setting the default value
$('#metal_option').change() // Trigger a change event, in order to force execution of /filter_MOFs at the beginning.
</script>
</body>
</html>