icn3d 3.49.5 → 3.50.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
package/icn3d.module.js CHANGED
@@ -55558,6 +55558,19 @@ class UtilsCls {
55558
55558
 
55559
55559
  return date.getFullYear().toString() + monthStr + dateStr;
55560
55560
  }
55561
+
55562
+ compMatrix(mat1, mat2, len) { this.icn3dui;
55563
+ let eps = 1e-6;
55564
+ let bEqual = true;
55565
+ for (let i = 0; i < len; i++) {
55566
+ if (Math.abs(mat1.elements[i] - mat2.elements[i]) > eps) {
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+ bEqual = false;
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+ break;
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+ }
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+ }
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+
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+ return bEqual;
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+ }
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  }
55562
55575
 
55563
55576
  /**
@@ -59475,7 +59488,8 @@ class ClickMenu {
59475
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  me.myEventCls.onIds("#" + me.pre + "2ddgm_r2dt", "click", function(e) { let ic = me.icn3d; //e.preventDefault();
59476
59489
  thisClass.SetChainsAdvancedMenu();
59477
59490
 
59478
- let definedAtomsHtml = ic.definedSetsCls.setAtomMenu(['protein'], true);
59491
+ let bNucleotides = true;
59492
+ let definedAtomsHtml = ic.definedSetsCls.setAtomMenu(['protein'], bNucleotides);
59479
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  if($("#" + me.pre + "atomsCustomNucleotide").length && definedAtomsHtml) {
59480
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  $("#" + me.pre + "atomsCustomNucleotide").html(definedAtomsHtml);
59481
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  me.htmlCls.dialogCls.openDlg('dl_2ddgm_r2dt', 'Show R2DT Diagram for Nucleotides');
@@ -61407,7 +61421,7 @@ class SetMenu {
61407
61421
 
61408
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  html += this.getMenuText('2ddgmwrap', '2D Diagram', undefined, 1, 1);
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61423
  html += "<ul>";
61410
- html += this.getLink('2ddgm_r2dt', 'for Nucleotides (R2DT)' + me.htmlCls.wifiStr, 1, 2);
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+ html += this.getLink('2ddgm_r2dt', 'for Nucleotides' + me.htmlCls.wifiStr, 1, 2);
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  html += this.getLink('2ddgm_igdgm', 'for Ig Domains' + me.htmlCls.wifiStr, 1, 2);
61412
61426
  if(me.cfg.mmdbid !== undefined || me.cfg.gi !== undefined || me.cfg.blast_rep_id !== undefined || me.cfg.align !== undefined || me.cfg.chainalign !== undefined) {
61413
61427
  html += this.getLink('mn2_2ddgm', 'for Chains ' + me.htmlCls.wifiStr, 1, 2);
@@ -61860,6 +61874,7 @@ class Dialog {
61860
61874
  let bLigplot = $('#' + me.pre + 'dl_ligplot').hasClass('ui-dialog-content'); // initialized
61861
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  let bContactmap = $('#' + me.pre + 'dl_contactmap').hasClass('ui-dialog-content'); // initialized
61862
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  let b2ddiagram = $('#' + me.pre + 'dl_2ddiagram').hasClass('ui-dialog-content'); // initialized
61877
+ let brnacanvas = $('#' + me.pre + 'dl_rnacanvas').hasClass('ui-dialog-content'); // initialized
61863
61878
  let bAlignerrormap = $('#' + me.pre + 'dl_alignerrormap').hasClass('ui-dialog-content'); // initialized
61864
61879
  let bTable = $('#' + me.pre + 'dl_interactionsorted').hasClass('ui-dialog-content'); // initialized
61865
61880
  let bAlignmentInit = $('#' + me.pre + 'dl_alignment').hasClass('ui-dialog-content'); // initialized
@@ -61880,6 +61895,7 @@ class Dialog {
61880
61895
  id2flag.dl_ligplot = 'bLigplot2';
61881
61896
  id2flag.dl_contactmap = 'bContactmap2';
61882
61897
  id2flag.dl_2ddiagram = 'b2ddiagram2';
61898
+ id2flag.dl_rnacanvas = 'brnacanvas2';
61883
61899
  id2flag.dl_alignerrormap = 'bAlignerrormap2';
61884
61900
  id2flag.dl_interactionsorted = 'bTable2';
61885
61901
  id2flag.dl_alignment = 'bAlignmentInit2';
@@ -61896,6 +61912,7 @@ class Dialog {
61896
61912
  if(bLigplot) status.bLigplot2 = $('#' + me.pre + 'dl_ligplot').dialog( 'isOpen' );
61897
61913
  if(bContactmap) status.bContactmap2 = $('#' + me.pre + 'dl_contactmap').dialog( 'isOpen' );
61898
61914
  if(b2ddiagram) status.b2ddiagram2 = $('#' + me.pre + 'dl_2ddiagram').dialog( 'isOpen' );
61915
+ if(brnacanvas) status.brnacanvas2 = $('#' + me.pre + 'dl_rnacanvas').dialog( 'isOpen' );
61899
61916
  if(bAlignerrormap) status.bAlignerror2 = $('#' + me.pre + 'dl_alignerrormap').dialog( 'isOpen' );
61900
61917
  if(bTable) status.bTable2 = $('#' + me.pre + 'dl_interactionsorted').dialog( 'isOpen' );
61901
61918
  if(bAlignmentInit) status.bAlignmentInit2 = $('#' + me.pre + 'dl_alignment').dialog( 'isOpen' );
@@ -61981,7 +61998,7 @@ class Dialog {
61981
61998
 
61982
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  d3.select("#" + me.svgid).attr("width", width).attr("height", height);
61983
62000
  }
61984
- else if(id == me.pre + 'dl_linegraph' || id == me.pre + 'dl_scatterplot' || id == me.pre + 'dl_ligplot' || id == me.pre + 'dl_contactmap' || id == me.pre + 'dl_2ddiagram' || id == me.pre + 'dl_alignerrormap') {
62001
+ else if(id == me.pre + 'dl_linegraph' || id == me.pre + 'dl_scatterplot' || id == me.pre + 'dl_ligplot' || id == me.pre + 'dl_contactmap' || id == me.pre + 'dl_alignerrormap') {
61985
62002
  let oriWidth =(status.bTwoddgmInit2 || status.bSetsInit2) ?(me.htmlCls.WIDTH - twoddgmWidth)/2 : me.htmlCls.WIDTH / 2;
61986
62003
  let ratio = $("#" + id).width() / oriWidth;
61987
62004
 
@@ -62005,10 +62022,6 @@ class Dialog {
62005
62022
  let width = ic.contactmapWidth * ratio;
62006
62023
  $("#" + me.contactmapid).attr("width", width);
62007
62024
  }
62008
- // else if(id == me.pre + 'dl_2ddiagram') {
62009
- // let width = ic.twoddiagramWidth * ratio;
62010
- // $("#" + me.twoddiagramid).attr("width", width);
62011
- // }
62012
62025
  else if(id == me.pre + 'dl_alignerrormap') {
62013
62026
  let width = ic.alignerrormapWidth * ratio;
62014
62027
  $("#" + me.alignerrormapid).attr("width", width);
@@ -62087,7 +62100,7 @@ class Dialog {
62087
62100
 
62088
62101
  let status = this.getDialogStatus().status;
62089
62102
 
62090
- if(id === me.pre + 'dl_selectannotations' || id === me.pre + 'dl_graph' || id === me.pre + 'dl_linegraph' || id === me.pre + 'dl_scatterplot' || id === me.pre + 'dl_rmsdplot' || id === me.pre + 'dl_hbondplot' || id === me.pre + 'dl_ligplot' || id === me.pre + 'dl_contactmap' || id === me.pre + 'dl_2ddiagram' || id === me.pre + 'dl_alignerrormap' || id === me.pre + 'dl_interactionsorted' || id === me.pre + 'dl_alignment') {
62103
+ if(id === me.pre + 'dl_selectannotations' || id === me.pre + 'dl_graph' || id === me.pre + 'dl_linegraph' || id === me.pre + 'dl_scatterplot' || id === me.pre + 'dl_rmsdplot' || id === me.pre + 'dl_hbondplot' || id === me.pre + 'dl_ligplot' || id === me.pre + 'dl_contactmap' || id === me.pre + 'dl_2ddiagram' || id === me.pre + 'dl_rnacanvas' || id === me.pre + 'dl_alignerrormap' || id === me.pre + 'dl_interactionsorted' || id === me.pre + 'dl_alignment') {
62091
62104
  //var dialogWidth = 0.5 *(me.htmlCls.WIDTH - me.htmlCls.LESSWIDTH) - twoddgmWidth * 0.5;
62092
62105
  let dialogWidth = 0.5 *(me.htmlCls.WIDTH) - twoddgmWidth * 0.5;
62093
62106
 
@@ -62123,17 +62136,18 @@ class Dialog {
62123
62136
  modal: false,
62124
62137
  position: position,
62125
62138
  close: function(e) {
62126
- if((id === me.pre + 'dl_selectannotations' &&(!status.bAlignmentInit2) &&(!status.bGraph2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62127
- ||(id === me.pre + 'dl_graph' &&(!status.bSelectannotationsInit2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62128
- ||(id === me.pre + 'dl_alignment' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62129
- ||(id === me.pre + 'dl_interactionsorted' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62130
- ||(id === me.pre + 'dl_linegraph' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62131
- ||(id === me.pre + 'dl_scatterplot' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62132
- ||(id === me.pre + 'dl_ligplot' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62133
- ||(id === me.pre + 'dl_contactmap' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62134
- ||(id === me.pre + 'dl_alignerrormap' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62135
- ||(id === me.pre + 'dl_hbondplot' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.b2ddiagram2))
62136
- ||(id === me.pre + 'dl_2ddiagram' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2))
62139
+ if((id === me.pre + 'dl_selectannotations' &&(!status.bAlignmentInit2) &&(!status.bGraph2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62140
+ ||(id === me.pre + 'dl_graph' &&(!status.bSelectannotationsInit2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62141
+ ||(id === me.pre + 'dl_alignment' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62142
+ ||(id === me.pre + 'dl_interactionsorted' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62143
+ ||(id === me.pre + 'dl_linegraph' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62144
+ ||(id === me.pre + 'dl_scatterplot' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62145
+ ||(id === me.pre + 'dl_ligplot' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62146
+ ||(id === me.pre + 'dl_contactmap' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62147
+ ||(id === me.pre + 'dl_alignerrormap' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62148
+ ||(id === me.pre + 'dl_hbondplot' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.b2ddiagram2) &&(!status.brnacanvas2))
62149
+ ||(id === me.pre + 'dl_2ddiagram' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.brnacanvas2))
62150
+ ||(id === me.pre + 'dl_rnacanvas' &&(!status.bSelectannotationsInit2) &&(!status.bGraph2) &&(!status.bAlignmentInit2) &&(!status.bTable2) &&(!status.bLineGraph2) &&(!status.bScatterplot2) &&(!status.bLigplot2) &&(!status.bContactmap2) &&(!status.bAlignerrormap2) &&(!status.bHbondplot2) &&(!status.b2ddiagram2))
62137
62151
  ) {
62138
62152
  if(status.bTwoddgmInit2 || status.bTwodctnInit2 || status.bSetsInit2) {
62139
62153
  let canvasWidth = me.utilsCls.isMobile() ? me.htmlCls.WIDTH : me.htmlCls.WIDTH - twoddgmWidth;
@@ -62159,7 +62173,7 @@ class Dialog {
62159
62173
 
62160
62174
  d3.select("#" + me.svgid).attr("width", width).attr("height", height);
62161
62175
  }
62162
- else if(id == me.pre + 'dl_linegraph' || id == me.pre + 'dl_scatterplot' || id == me.pre + 'dl_ligplot' || id == me.pre + 'dl_contactmap' || id == me.pre + 'dl_2ddiagram' || id == me.pre + 'dl_alignerrormap') {
62176
+ else if(id == me.pre + 'dl_linegraph' || id == me.pre + 'dl_scatterplot' || id == me.pre + 'dl_ligplot' || id == me.pre + 'dl_contactmap' || id == me.pre + 'dl_alignerrormap') {
62163
62177
  let oriWidth =(status.bTwoddgmInit2 || status.bSetsInit2) ?(me.htmlCls.WIDTH - twoddgmWidth)/2 : me.htmlCls.WIDTH / 2;
62164
62178
  let ratio = $("#" + id).width() / oriWidth;
62165
62179
 
@@ -62179,10 +62193,6 @@ class Dialog {
62179
62193
  let width = ic.contactmapWidth * ratio;
62180
62194
  $("#" + me.contactmapid).attr("width", width);
62181
62195
  }
62182
- // else if(id == me.pre + 'dl_2ddiagram') {
62183
- // let width = ic.twoddiagramWidth * ratio;
62184
- // $("#" + me.twoddiagramid).attr("width", width);
62185
- // }
62186
62196
  else if(id == me.pre + 'dl_alignerrormap') {
62187
62197
  let width = ic.alignerrormapWidth * ratio;
62188
62198
  $("#" + me.alignerrormapid).attr("width", width);
@@ -62319,7 +62329,7 @@ class Dialog {
62319
62329
  let width = 400, height = 150;
62320
62330
  let twoddgmWidth = me.htmlCls.width2d + 20;
62321
62331
 
62322
- if(id === me.pre + 'dl_selectannotations' || id === me.pre + 'dl_graph' || id === me.pre + 'dl_linegraph' || id === me.pre + 'dl_scatterplot' || id === me.pre + 'dl_rmsdplot' || id === me.pre + 'dl_hbondplot' || id === me.pre + 'dl_ligplot' || id === me.pre + 'dl_contactmap' || id === me.pre + 'dl_2ddiagram' || id === me.pre + 'dl_alignerrormap' || id === me.pre + 'dl_interactionsorted' || id === me.pre + 'dl_alignment') {
62332
+ if(id === me.pre + 'dl_selectannotations' || id === me.pre + 'dl_graph' || id === me.pre + 'dl_linegraph' || id === me.pre + 'dl_scatterplot' || id === me.pre + 'dl_rmsdplot' || id === me.pre + 'dl_hbondplot' || id === me.pre + 'dl_ligplot' || id === me.pre + 'dl_contactmap' || id === me.pre + 'dl_2ddiagram' || id === me.pre + 'dl_rnacanvas' || id === me.pre + 'dl_alignerrormap' || id === me.pre + 'dl_interactionsorted' || id === me.pre + 'dl_alignment') {
62323
62333
  $( "#" + id ).show();
62324
62334
  $( "#" + id + "_nb").show();
62325
62335
  $( "#" + id + "_title").html(title);
@@ -62364,11 +62374,6 @@ class Dialog {
62364
62374
 
62365
62375
  $("#" + me.contactmapid).attr("width", width);
62366
62376
  }
62367
- // else if(id == me.pre + 'dl_2ddiagram') {
62368
- // let width = ic.twoddiagramWidth * ratio;
62369
-
62370
- // $("#" + me.twoddiagramid).attr("width", width);
62371
- // }
62372
62377
  else if(id == me.pre + 'dl_alignerrormap') {
62373
62378
  let width = ic.alignerrormapWidth * ratio;
62374
62379
 
@@ -62469,7 +62474,7 @@ class SetDialog {
62469
62474
 
62470
62475
  me.svgid_ct = me.pre + "icn3d_cartoon";
62471
62476
 
62472
- let buttonStrTmp = '<button class="icn3d-commandTitle" style="-webkit-appearance:button; height:24px;background-color:#DDD;" id="';
62477
+ let buttonStrTmp = '<button class="icn3d-commandTitle" style="-webkit-appearance:button; height:24px;background-color:#DDD; margin:1px;" id="';
62473
62478
  let tmpStr = 'icn3d-node-text';
62474
62479
  html += me.htmlCls.divNowrapStr + "Dynamically generated for selected residues. <br>Nodes can be dragged or clicked.</div>";
62475
62480
  html += me.htmlCls.divNowrapStr + buttonStrTmp + me.svgid_ct + '_svg">SVG</button>' + me.htmlCls.space2;
@@ -63062,10 +63067,10 @@ class SetDialog {
63062
63067
 
63063
63068
  html += me.htmlCls.divStr + "dl_2ddgm_r2dt' class='" + dialogClass + "'>";
63064
63069
  html += this.addNotebookTitle('dl_2ddgm_r2dt', '2D Diagram for Nucleotides (R2DT)');
63065
- html += "1. Select a nucleotide chain to show R2DT diagram:<br>";
63070
+ html += "1. Select a nucleotide chain to show 2D diagram:<br>";
63066
63071
  html += "<select style='max-width:200px' id='" + me.pre + "atomsCustomNucleotide' size='5' style='min-width:130px;'>";
63067
63072
  html += "</select><br>";
63068
- html += me.htmlCls.buttonStr + "applyr2dt'>Show R2DT Diagram</button> <br><br>(Hints: Click on Residues in 2D to highlight in 3D. <br>Ctrl + click to select multiple residues.)<br>";
63073
+ html += "2. " + me.htmlCls.buttonStr + "applyr2dt'>R2DT Diagram</button>" + me.htmlCls.buttonStr + "applyfr3d' style='margin-left:12px'>2D Diagram with RNAcanvas</button><br><br>(Hints: Click on Residues in 2D to highlight in 3D. <br>Ctrl + click to select multiple residues.)<br>";
63069
63074
  html += "</div>";
63070
63075
 
63071
63076
  html += me.htmlCls.divStr + "dl_2ddgm_igdgm' class='" + dialogClass + "'>";
@@ -63404,8 +63409,31 @@ class SetDialog {
63404
63409
  html += "</div>";
63405
63410
 
63406
63411
  html += me.htmlCls.divStr + "dl_2ddiagram' style='background-color:white' class='" + dialogClass + "'>";
63407
- html += this.addNotebookTitle('dl_2ddiagram', '2D Diagram');
63408
- html += '<div id="' + me.pre + '2ddiagramDiv"></div>';
63412
+ html += this.addNotebookTitle('dl_2ddiagram', 'R2DT Diagram');
63413
+ html += '<div id="' + me.pre + '2ddiagramDiv"></div><br>';
63414
+ html += "<b>Download</b>: " + me.htmlCls.buttonStr + "r2dt_svg'>SVG</button>" + me.htmlCls.buttonStr + "r2dt_dotb' style='margin-left:12px'>Dot-Bracket</button>" + me.htmlCls.buttonStr + "r2dt_seq' style='margin-left:12px'>Sequence</button><br>";
63415
+ html += "</div>";
63416
+
63417
+ me.rnacanvasid = me.pre + 'rancanvas';
63418
+ html += me.htmlCls.divStr + "dl_rnacanvas' style='background-color:white' class='" + dialogClass + "'>";
63419
+ html += this.addNotebookTitle('dl_rnacanvas', '2D Diagram with RNAcanvas');
63420
+
63421
+ me.lwTypes = ['cWW', 'tWW', 'cWH', 'tWH', 'cWS', 'tWS', 'cHH', 'tHH', 'cHS', 'tHS', 'cSS', 'tSS']; // exclude 'cWW'
63422
+ html += "<table><tr><td>Show non-nested BPs:<br>";
63423
+ html += me.htmlCls.divNowrapStr + "<select id='" + me.pre + "basepairType' multiple size='2' style='min-width:130px;'>";
63424
+ html += "<option value='' selected>None</option>";
63425
+ html += "<option value='" + me.lwTypes.join(',') + "'>All</option>";
63426
+ for(let i = 0, il = me.lwTypes.length; i < il; i++) {
63427
+ let name = me.lwTypes[i];
63428
+ html += "<option value='" + name + "'>" + name + "</option>";
63429
+ }
63430
+ html += "</select></td><td valign='top'>";
63431
+
63432
+ html += me.htmlCls.space2 + buttonStrTmp + me.rnacanvasid + '_wconly">Show Only Nested BPs</button><br>';
63433
+ html += me.htmlCls.space2 + buttonStrTmp + me.rnacanvasid + '_dotb">Download Dot-Bracket</button><br>';
63434
+ html += me.htmlCls.space2 + buttonStrTmp + me.rnacanvasid + '_fr3d">FR3D Basepairs</button></td></tr></table><br>';
63435
+
63436
+ html += '<div id="' + me.pre + 'rnacanvasDiv"></div>';
63409
63437
  html += "</div>";
63410
63438
 
63411
63439
  html += me.htmlCls.divStr + "dl_alignerrormap' style='background-color:white' class='" + dialogClass + "'>";
@@ -66664,10 +66692,22 @@ class Events {
66664
66692
  //if(!me.cfg.notebook) dialog.dialog( "close" );
66665
66693
 
66666
66694
  let chainid = $("#" + ic.pre + "atomsCustomNucleotide").val();
66695
+ ic.r2dt_chainid = chainid;
66667
66696
 
66668
66697
  await ic.diagram2dCls.drawR2dt(chainid);
66669
66698
  thisClass.setLogCmd('diagram 2d nucleotide | ' + chainid, true);
66670
66699
  });
66700
+
66701
+ me.myEventCls.onIds("#" + me.pre + "applyfr3d", "click", async function(e) { let ic = me.icn3d;
66702
+ e.preventDefault();
66703
+ //if(!me.cfg.notebook) dialog.dialog( "close" );
66704
+
66705
+ let chainid = $("#" + ic.pre + "atomsCustomNucleotide").val();
66706
+
66707
+ await ic.diagram2dCls.drawRnacanvas(chainid);
66708
+ thisClass.setLogCmd('diagram 2d fr3d | ' + chainid, true);
66709
+ });
66710
+
66671
66711
  me.myEventCls.onIds("#" + me.pre + "applyigdgm", "click", async function(e) { let ic = me.icn3d;
66672
66712
  e.preventDefault();
66673
66713
  //if(!me.cfg.notebook) dialog.dialog( "close" );
@@ -66818,6 +66858,57 @@ class Events {
66818
66858
  thisClass.setLogCmd("cartoon label " + className, true);
66819
66859
  });
66820
66860
 
66861
+ me.myEventCls.onIds("#" + me.rnacanvasid + "_wconly", "click", function(e) { me.icn3d;
66862
+ e.preventDefault();
66863
+
66864
+ $('#' + me.pre + 'basepairType').val($('#' + me.pre + 'basepairType option:first').val()).trigger('change');
66865
+ });
66866
+ me.myEventCls.onIds("#" + me.rnacanvasid + "_svg", "click", function(e) { let ic = me.icn3d;
66867
+ e.preventDefault();
66868
+
66869
+ ic.saveFileCls.saveSvg("rnacanvasSvg", ic.inputid + "_rnacanvas.svg");
66870
+ });
66871
+ me.myEventCls.onIds("#" + me.rnacanvasid + "_dotb", "click", function(e) { let ic = me.icn3d;
66872
+ e.preventDefault();
66873
+
66874
+ ic.saveFileCls.saveFile(ic.inputid + "_dot_bracket.txt", "text", [ic.dot_bracket]);
66875
+ });
66876
+
66877
+ me.myEventCls.onIds("#" + me.rnacanvasid + "_fr3d", "click", function(e) { let ic = me.icn3d;
66878
+ e.preventDefault();
66879
+
66880
+ let url = 'https://rna.bgsu.edu/rna3dhub/pdb/' + Object.keys(ic.structures)[0] + '/interactions/fr3d/basepairs/';
66881
+
66882
+ window.open(url, '_blank');
66883
+ });
66884
+
66885
+ me.myEventCls.onIds("#" + me.pre + "r2dt_svg", "click", function(e) { let ic = me.icn3d;
66886
+ e.preventDefault();
66887
+
66888
+ let bClassName = true;
66889
+ ic.saveFileCls.saveSvg("rnaTopoSvg", ic.r2dt_chainid + "_r2dt.svg", undefined, undefined, bClassName);
66890
+ });
66891
+ me.myEventCls.onIds("#" + me.pre + "r2dt_dotb", "click", async function(e) { let ic = me.icn3d;
66892
+ e.preventDefault();
66893
+
66894
+ let chainid = $("#" + ic.pre + "atomsCustomNucleotide").val();
66895
+ let result = await ic.diagram2dCls.getDotbracket(chainid);
66896
+ ic.saveFileCls.saveFile(chainid + "_dot_bracket.txt", "text", [result.dotb]);
66897
+ });
66898
+
66899
+ me.myEventCls.onIds("#" + me.pre + "r2dt_seq", "click", function(e) { let ic = me.icn3d;
66900
+ e.preventDefault();
66901
+
66902
+ let chainid = $("#" + ic.pre + "atomsCustomNucleotide").val();
66903
+ let seq = '';
66904
+ for(let i = 0; i < ic.chainsSeq[chainid].length; ++i) {
66905
+ seq += ic.chainsSeq[chainid][i].name;
66906
+ }
66907
+
66908
+ ic.saveFileCls.saveFile(chainid + "_seq.txt", "text", [seq]);
66909
+ });
66910
+
66911
+
66821
66912
  me.myEventCls.onIds("#" + me.linegraphid + "_svg", "click", function(e) { let ic = me.icn3d;
66822
66913
  e.preventDefault();
66823
66914
 
@@ -78985,7 +79076,7 @@ class Line$1 {
78985
79076
  let radius = (line.radius) ? line.radius : ic.lineRadius;
78986
79077
  let opacity = (line.opacity) ? line.opacity : 1.0;
78987
79078
 
78988
- let colorStr = '#' + line.color.replace(/\#/g, '');
79079
+ let colorStr = (line.color) ? '#' + line.color.replace(/\#/g, '') : '#000';
78989
79080
 
78990
79081
  let color = me.parasCls.thr(colorStr);
78991
79082
 
@@ -81021,6 +81112,24 @@ class CartoonNucl {
81021
81112
  let currentChain, currentResi, currentO3;
81022
81113
  let prevOO = null;
81023
81114
 
81115
+ // add one extra residue for highlighting one residue
81116
+ if(bHighlight === 1) {
81117
+ let residueArray= ic.resid2specCls.atoms2residues(Object.keys(atomlist));
81118
+
81119
+ if(residueArray.length == 1) {
81120
+ let ncbiresid = ic.resid2ncbi[residueArray[0]];
81121
+ ic.firstAtomObjCls.getFirstAtomObj(atomlist);
81122
+ let ncbiresi = ncbiresid.substr(ncbiresid.lastIndexOf('_') + 1);
81123
+ let ncbiresid2 = ncbiresid.substr(0, ncbiresid.lastIndexOf('_')) + '_' + (parseInt(ncbiresi) + 1).toString();
81124
+ let residueid2 = ic.ncbi2resid[ncbiresid2];
81125
+
81126
+ if(ic.residues.hasOwnProperty(residueid2)) {
81127
+ let atomsAdjust = me.hashUtilsCls.hash2Atoms(ic.residues[residueid2], ic.atoms);
81128
+ atomlist = me.hashUtilsCls.unionHash(atomlist, atomsAdjust);
81129
+ }
81130
+ }
81131
+ }
81132
+
81024
81133
  for (i in atomlist) {
81025
81134
  let atom = atomlist[i];
81026
81135
  if (atom === undefined) continue;
@@ -84965,7 +85074,7 @@ class ApplyMissingRes {
84965
85074
  line.serial1 = ic.missingResResid2serial[resid0 + ',' + resid1];
84966
85075
  line.serial2 = ic.missingResResid2serial[resid1 + ',' + resid0];
84967
85076
 
84968
- line.color = (ic.atoms[line.serial1]) ? "#" + ic.atoms[line.serial1].color.getHexString() : undefined;
85077
+ line.color = (ic.atoms[line.serial1] && ic.atoms[line.serial1].color) ? "#" + ic.atoms[line.serial1].color.getHexString() : undefined;
84969
85078
 
84970
85079
  line.radius = ic.coilWidth;
84971
85080
 
@@ -87292,7 +87401,7 @@ class Instancing {
87292
87401
  }
87293
87402
  }
87294
87403
 
87295
- drawSymmetryMatesNoInstancing() { let ic = this.icn3d; ic.icn3dui;
87404
+ drawSymmetryMatesNoInstancing() { let ic = this.icn3d, me = ic.icn3dui;
87296
87405
  if (ic.biomtMatrices === undefined || ic.biomtMatrices.length == 0) return;
87297
87406
  let cnt = 1; // itself
87298
87407
  let centerSum = ic.center.clone();
@@ -87310,7 +87419,7 @@ class Instancing {
87310
87419
  if (mat === undefined) continue;
87311
87420
 
87312
87421
  // skip itself
87313
- if(mat.equals(identity)) continue;
87422
+ if(me.utilsCls.compMatrix(mat, identity, 16)) continue;
87314
87423
 
87315
87424
  let symmetryMate;
87316
87425
 
@@ -87586,7 +87695,7 @@ class Instancing {
87586
87695
  }
87587
87696
  }
87588
87697
 
87589
- drawSymmetryMatesInstancing() { let ic = this.icn3d; ic.icn3dui;
87698
+ drawSymmetryMatesInstancing() { let ic = this.icn3d, me = ic.icn3dui;
87590
87699
  if (ic.biomtMatrices === undefined || ic.biomtMatrices.length == 0) return;
87591
87700
  let cnt = 1; // itself
87592
87701
  let centerSum = ic.center.clone();
@@ -87608,10 +87717,13 @@ class Instancing {
87608
87717
  let mat = ic.biomtMatrices[i];
87609
87718
  if (mat === undefined) continue;
87610
87719
 
87611
- let matArray = mat.toArray();
87720
+ let matArray = mat.toArray().map(x => parseFloat(x)); // some values are string and others are number
87721
+ mat.fromArray(matArray);
87612
87722
 
87613
87723
  // skip itself
87614
- if(mat.equals(identity)) continue;
87724
+ //if(mat.equals(identity)) continue; // equals seemed to have some problem in comparing two matrices
87725
+ let bEqual = me.utilsCls.compMatrix(mat, identity, 16);
87726
+ if(bEqual) continue;
87615
87727
 
87616
87728
  ic.matricesElements1.push(matArray[0], matArray[1], matArray[2], matArray[3]);
87617
87729
  ic.matricesElements2.push(matArray[4], matArray[5], matArray[6], matArray[7]);
@@ -87619,7 +87731,7 @@ class Instancing {
87619
87731
  ic.matricesElements4.push(matArray[12], matArray[13], matArray[14], matArray[15]);
87620
87732
 
87621
87733
  let center = ic.center.clone();
87622
- center.applyMatrix4(mat);
87734
+ center.applyMatrix4(mat);
87623
87735
  centerSum.add(center);
87624
87736
 
87625
87737
  ++cnt;
@@ -87845,7 +87957,7 @@ class Alternate {
87845
87957
  }
87846
87958
 
87847
87959
  ic.setColorCls.applyPrevColor();
87848
-
87960
+
87849
87961
  if(ic.biomtMatrices !== undefined && ic.biomtMatrices.length > 1) {
87850
87962
  if(ic.bAssembly && Object.keys(ic.structures).length == 1 && ((me.cfg.mmdbid === undefined && me.cfg.bu == 1)
87851
87963
  || (me.cfg.mmdbid !== undefined && me.cfg.bu == 1 && Object.keys(ic.atoms).length * ic.biomtMatrices.length > ic.maxatomcnt)) ) {
@@ -87873,6 +87985,7 @@ class Alternate {
87873
87985
  }
87874
87986
 
87875
87987
  this.applyTransformation(ic._zoomFactor, ic.mouseChange, ic.quaternion);
87988
+
87876
87989
  this.render(bVrAr);
87877
87990
  }
87878
87991
  //ic.impostorCls.clearImpostors();
@@ -98607,6 +98720,8 @@ class ShowAnno {
98607
98720
  ic.maxAnnoLength = ic.maxAnnoLengthOri;
98608
98721
  }
98609
98722
 
98723
+ ic.nucleotide_chainid = nucleotide_chainid;
98724
+
98610
98725
  return {'nucleotide_chainid': nucleotide_chainid, 'chemical_chainid': chemical_chainid, 'chemical_set': chemical_set};
98611
98726
  }
98612
98727
 
@@ -103816,14 +103931,23 @@ class DrawGraph {
103816
103931
  }).strength(function(d) { return 0.4; }))
103817
103932
  .force("x", d3v4.forceX(parentWidth / 2).strength(function(d) { return 0.02; }));
103818
103933
  } else if (me.htmlCls.force == 3) { // circle
103934
+ // me.htmlCls.simulation.force("r", d3v4.forceRadial(function(d) {
103935
+ // if (d.s == 'a') {
103936
+ // return 200;
103937
+ // } else {
103938
+ // return 100;
103939
+ // }
103940
+
103941
+ // }, parentWidth / 2, parentHeight / 2).strength(function(d) { return 0.8; }));
103942
+
103819
103943
  me.htmlCls.simulation.force("r", d3v4.forceRadial(function(d) {
103820
103944
  if (d.s == 'a') {
103821
- return 200;
103945
+ return 60; //200;
103822
103946
  } else {
103823
- return 100;
103947
+ return 30; //100;
103824
103948
  }
103825
103949
 
103826
- }, parentWidth / 2, parentHeight / 2).strength(function(d) { return 0.8; }));
103950
+ }, parentWidth / 2, parentHeight / 2).strength(function(d) { return 0.1; }));
103827
103951
  } else if (me.htmlCls.force == 4) ;
103828
103952
 
103829
103953
  me.htmlCls.simulation
@@ -107109,7 +107233,8 @@ class MmcifParser {
107109
107233
  if(ic.bAssemblyUseAsu) {
107110
107234
  for(let i = 0, il = data.assembly.length; i < il; ++i) {
107111
107235
  let mat4 = new Matrix4$1();
107112
- mat4.fromArray(data.assembly[i]);
107236
+ let tmpArray = data.assembly[i].map(x => parseFloat(x)); // some values are string and others are number
107237
+ mat4.fromArray(tmpArray);
107113
107238
 
107114
107239
  // sometimes an extra matrix as included, e.g., PDb ID 2GTL
107115
107240
  if(i == 0 && data.assembly[i][0] != 1) continue;
@@ -107189,14 +107314,14 @@ class MmcifParser {
107189
107314
  async loadMultipleMmcifData(data, mmcifid, bAppend) { let ic = this.icn3d; ic.icn3dui;
107190
107315
  let bText = true;
107191
107316
  ic.loadCIFCls.loadCIF(data, mmcifid, bText, bAppend);
107192
-
107317
+
107193
107318
  if(Object.keys(ic.structures).length > 1) {
107194
107319
  ic.opts['color'] = 'structure';
107195
107320
  }
107196
107321
 
107197
107322
  ic.opmParserCls.modifyUIMapAssembly();
107198
107323
 
107199
- ic.pdbParserCls.addSecondary(bAppend);
107324
+ await ic.pdbParserCls.addSecondary(bAppend);
107200
107325
 
107201
107326
  // ic.setStyleCls.setAtomStyleByOptions(ic.opts);
107202
107327
  // ic.setColorCls.setColorByOptions(ic.opts, ic.atoms);
@@ -109078,7 +109203,8 @@ class PdbParser {
109078
109203
  // DSSP only works for structures with all atoms. The Calpha only structures didn't work
109079
109204
  //if(!ic.bSecondaryStructure && !bCalphaOnly) {
109080
109205
  let bCalcSecondary = false;
109081
- if(ic.bSecondaryStructure && Object.keys(ic.structures).length == 1) {
109206
+ // if(ic.bSecondaryStructure && Object.keys(ic.structures).length == 1) {
109207
+ if(ic.bSecondaryStructure) {
109082
109208
  bCalcSecondary = false;
109083
109209
  }
109084
109210
  else if(!me.cfg.mmtfid && !me.cfg.pdbid && !me.cfg.opmid && !me.cfg.mmdbid && !me.cfg.gi && !me.cfg.uniprotid && !me.cfg.blast_rep_id && !me.cfg.cid && !me.cfg.mmcifid && !me.cfg.align && !me.cfg.chainalign) {
@@ -109086,7 +109212,7 @@ class PdbParser {
109086
109212
  }
109087
109213
 
109088
109214
  // if(!ic.bSecondaryStructure && Object.keys(ic.proteins).length > 0) {
109089
- if((!ic.bSecondaryStructure || bCalcSecondary) && Object.keys(ic.proteins).length > 0 && !bNoDssp) {
109215
+ if((!ic.bSecondaryStructure || bCalcSecondary) && Object.keys(ic.proteins).length > 0 && !bNoDssp) {
109090
109216
  await this.applyCommandDssp(bAppend);
109091
109217
  }
109092
109218
  else {
@@ -109131,7 +109257,7 @@ class PdbParser {
109131
109257
 
109132
109258
  if(me.cfg.rotate !== undefined) ic.resizeCanvasCls.rotStruc(me.cfg.rotate, true);
109133
109259
 
109134
- if(bAppend && !me.bNode) {
109260
+ if(bAppend && Object.keys(ic.structures).length == 1 && !me.bNode) {
109135
109261
  // show all
109136
109262
  ic.definedSetsCls.setModeAndDisplay('all');
109137
109263
  }
@@ -117208,9 +117334,9 @@ class LoadCIF {
117208
117334
  if(struct_oper_id == "X0") continue;
117209
117335
 
117210
117336
  if (ic.biomtMatrices[i] == undefined) ic.biomtMatrices[i] = new Matrix4$1().identity();
117211
- ic.biomtMatrices[i].set(m11Array.getString(i), m12Array.getString(i), m13Array.getString(i), m14Array.getString(i),
117212
- m21Array.getString(i), m22Array.getString(i), m23Array.getString(i), m24Array.getString(i),
117213
- m31Array.getString(i), m32Array.getString(i), m33Array.getString(i), m34Array.getString(i),
117337
+ ic.biomtMatrices[i].set(parseFloat(m11Array.getString(i)), parseFloat(m12Array.getString(i)), parseFloat(m13Array.getString(i)), parseFloat(m14Array.getString(i)),
117338
+ parseFloat(m21Array.getString(i)), parseFloat(m22Array.getString(i)), parseFloat(m23Array.getString(i)), parseFloat(m24Array.getString(i)),
117339
+ parseFloat(m31Array.getString(i)), parseFloat(m32Array.getString(i)), parseFloat(m33Array.getString(i)), parseFloat(m34Array.getString(i)),
117214
117340
  0, 0, 0, 1);
117215
117341
  }
117216
117342
 
@@ -117242,6 +117368,44 @@ class LoadCIF {
117242
117368
  ic.pmid = block.getCategory("_citation").getColumn("pdbx_database_id_PubMed").getString(0);
117243
117369
  }
117244
117370
 
117371
+ // retrieve RNA pair info
117372
+ let pairInfo = block.getCategory("_ndb_base_pair_list");
117373
+
117374
+ if(pairInfo) {
117375
+ let chainArray2, pairidArray, pos1Array, pos2Array, resn1Array, resn2Array;
117376
+ chainArray2 = pairInfo.getColumn("asym_id_1");
117377
+ pairidArray = pairInfo.getColumn("base_pair_id");
117378
+ pos1Array = pairInfo.getColumn("seq_id_1");
117379
+ pos2Array = pairInfo.getColumn("seq_id_2");
117380
+ resn1Array = pairInfo.getColumn("comp_id_1");
117381
+ resn2Array = pairInfo.getColumn("comp_id_2");
117382
+ let pairSize = pairInfo.rowCount;
117383
+
117384
+ let annoInfo = block.getCategory("_ndb_base_pair_annotation");
117385
+
117386
+ let pairidArray2, typeArray;
117387
+ pairidArray2 = annoInfo.getColumn("base_pair_id");
117388
+ typeArray = annoInfo.getColumn("l-w_family");
117389
+
117390
+ ic.chain2pairs_resns_lw = {};
117391
+ for(let i = 0; i < pairSize; ++i) {
117392
+ if(pairidArray.getString(i) == pairidArray2.getString(i)) {
117393
+ let chain = chainArray2.getString(i);
117394
+ let pos1 = pos1Array.getString(i);
117395
+ let pos2 = pos2Array.getString(i);
117396
+ let resn1 = resn1Array.getString(i);
117397
+ let resn2 = resn2Array.getString(i);
117398
+ let lwtype = typeArray.getString(i);
117399
+ if(!ic.chain2pairs_resns_lw[chain]) ic.chain2pairs_resns_lw[chain] = [];
117400
+ ic.chain2pairs_resns_lw[chain].push(pos1);
117401
+ ic.chain2pairs_resns_lw[chain].push(pos2);
117402
+ ic.chain2pairs_resns_lw[chain].push(resn1);
117403
+ ic.chain2pairs_resns_lw[chain].push(resn2);
117404
+ ic.chain2pairs_resns_lw[chain].push(lwtype);
117405
+ }
117406
+ }
117407
+ }
117408
+
117245
117409
  // Retrieve the table corresponding to the atom_site category, which delineates atomic constituents
117246
117410
  let atom_site = block.getCategory("_atom_site");
117247
117411
  let atomSize = atom_site.rowCount;
@@ -120564,6 +120728,7 @@ class DefinedSets {
120564
120728
  });
120565
120729
 
120566
120730
  let bFoundNucleotide = false, bFoundProtein = false;
120731
+ let cnt = 0;
120567
120732
  for(let i = 0, il = nameArray.length; i < il; ++i) {
120568
120733
  let name = nameArray[i];
120569
120734
 
@@ -120588,16 +120753,22 @@ class DefinedSets {
120588
120753
 
120589
120754
  if(bNucleotide && atom) {
120590
120755
  // Handle nucleotide-specific logic
120591
- if(ic.nucleotides.hasOwnProperty(atom.serial) && name != 'nucleotides' && !ic.structures.hasOwnProperty(name)) {
120592
- html += "<option value='" + name + "' style='color:#" + color + "'>" + name + "</option>";
120756
+ if(ic.nucleotides.hasOwnProperty(atom.serial) && name.split('_').length == 2 && !ic.structures.hasOwnProperty(name)) {
120757
+ let selectStr = (cnt == 0) ? "selected" : "";
120758
+
120759
+ html += "<option value='" + name + "' style='color:#" + color + "' " + selectStr + ">" + name + "</option>";
120593
120760
  bFoundNucleotide = true;
120761
+ ++cnt;
120594
120762
  }
120595
120763
  }
120596
120764
  else if(bProtein && atom) {
120597
120765
  // Handle protein-specific logic
120598
- if(ic.proteins.hasOwnProperty(atom.serial) && name != 'proteins' && !ic.structures.hasOwnProperty(name)) {
120599
- html += "<option value='" + name + "' style='color:#" + color + "'>" + name + "</option>";
120766
+ if(ic.proteins.hasOwnProperty(atom.serial) && name.split('_').length == 2 && !ic.structures.hasOwnProperty(name)) {
120767
+ let selectStr = (cnt == 0) ? "selected" : "";
120768
+
120769
+ html += "<option value='" + name + "' style='color:#" + color + "' " + selectStr + ">" + name + "</option>";
120600
120770
  bFoundProtein = true;
120771
+ ++cnt;
120601
120772
  }
120602
120773
  }
120603
120774
  else {
@@ -120607,6 +120778,7 @@ class DefinedSets {
120607
120778
  else {
120608
120779
  html += "<option value='" + name + "' style='color:#" + color + "'>" + name + "</option>";
120609
120780
  }
120781
+ ++cnt;
120610
120782
  }
120611
120783
  }
120612
120784
 
@@ -121752,15 +121924,31 @@ class LoadScript {
121752
121924
  }
121753
121925
  else if(command.indexOf('diagram 2d nucleotide') == 0) {
121754
121926
  let paraArray = command.split(' | ');
121755
- let chainid = paraArray[1];
121927
+ let pos = command.lastIndexOf(' ');
121928
+ let chainid = (paraArray.length == 2) ? paraArray[1] : command.substr(pos + 1);
121756
121929
 
121757
121930
  ic.bRender = true;
121758
121931
  await ic.diagram2dCls.drawR2dt(chainid);
121759
121932
  ic.bRender = false;
121760
121933
  }
121934
+ else if(command.indexOf('diagram 2d fr3d') == 0) {
121935
+ let paraArray = command.split(' | ');
121936
+ let pos = command.lastIndexOf(' ');
121937
+ let chainid = (paraArray.length == 2) ? paraArray[1] : command.substr(pos + 1);
121938
+
121939
+ ic.bRender = true;
121940
+ await ic.diagram2dCls.drawRnacanvas(chainid);
121941
+ ic.bRender = false;
121942
+ }
121943
+ else if(command.indexOf('update rnacanvas') == 0) {
121944
+ let paraArray = command.split(' ');
121945
+ let nonWC = (paraArray.length == 3) ? paraArray[2] : '';
121946
+ ic.diagram2dCls.updateRnacanvas(nonWC);
121947
+ }
121761
121948
  else if(command.indexOf('diagram 2d ig') == 0) {
121762
121949
  let paraArray = command.split(' | ');
121763
- let chainid = paraArray[1];
121950
+ let pos = command.lastIndexOf(' ');
121951
+ let chainid = (paraArray.length == 2) ? paraArray[1] : command.substr(pos + 1);
121764
121952
 
121765
121953
  ic.bRender = true;
121766
121954
  await ic.diagram2dCls.drawIgdgm(chainid);
@@ -122880,7 +123068,7 @@ class SelectByCommand {
122880
123068
  residueAtomArray = Object.keys(atomHash);
122881
123069
  }
122882
123070
 
122883
- if(commandname != "") {
123071
+ if(!commandname) {
122884
123072
  ic.selectionCls.addCustomSelection(residueAtomArray, commandname, commanddesc, select, bSelectResidues);
122885
123073
 
122886
123074
  let nameArray = [commandname];
@@ -129076,55 +129264,42 @@ class Diagram2d {
129076
129264
  thisClass.clickNode(this);
129077
129265
  });
129078
129266
 
129079
- // event for R2DT
129080
- //document.addEventListener('click', (event) => {
129081
- $(document).on("click", "r2dt-web", function(e) { let ic = thisClass.icn3d;
129082
- // The 2nd element in the path is the actual clicked g element
129083
- const path = e.originalEvent.composedPath();
129084
- const clickedElement = path[1];
129085
- let titleElem = clickedElement.querySelector('title');
129267
+ $(document).on("change", "#" + me.pre + "basepairType", function(e) { thisClass.icn3d;
129268
+ let nonWC = $("#" + me.pre + "basepairType").val().join(',');
129086
129269
 
129087
- if(titleElem) {
129088
- titleElem.style.cursor = "pointer";
129089
- let title = titleElem.textContent; // e.g., 14 (position.label in template: 14.A)
129090
- let textArray = title.split(' ');
129091
- let position_resn = textArray[textArray.length - 1].split('.');
129092
- let pos = position_resn[0];
129093
- let resn = position_resn[1].substr(0, position_resn[1].length - 1);
129270
+ thisClass.updateRnacanvas(nonWC);
129271
+ me.htmlCls.clickMenuCls.setLogCmd('update rnacanvas ' + nonWC, true);
129272
+ });
129094
129273
 
129095
- let resid = ic.ncbi2resid[ic.r2dt_chainid + '_' + pos];
129096
- let atom = ic.firstAtomObjCls.getFirstAtomObj(ic.residues[resid]);
129274
+ $(document).on("from_rnacanvas", function(event, data) {
129275
+ let pos_resn = data.split('_');
129276
+ let resn = pos_resn[1];
129097
129277
 
129098
- if(!atom) {
129099
- var aaa = 1; //alert("This residue has no 3D coordinates...");
129100
- }
129101
- else {
129102
- let oneLetterRes = me.utilsCls.residueName2Abbr(atom.resn);
129278
+ let resid = ic.ncbi2resid[ic.rnacanvas_chainid + '_' + pos_resn[0]];
129279
+ let atom = ic.firstAtomObjCls.getFirstAtomObj(ic.residues[resid]);
129103
129280
 
129104
- let realResn = (resn == 'T') ? 'U' : resn;
129281
+ if(!atom) {
129282
+ var aaa = 1; //alert('This residue has no 3D coordinates...');
129283
+ }
129284
+ else {
129285
+ let oneLetterRes = me.utilsCls.residueName2Abbr(atom.resn);
129105
129286
 
129106
- if(resn != oneLetterRes && realResn != oneLetterRes) {
129107
- var aaa = 1; //alert("The residue number in R2DT didn't match that in 3D view...");
129287
+ if(resn != oneLetterRes) {
129288
+ console.log('The residue name in 2D ' + resn + ' did not match that in 3D view ' + oneLetterRes + '...');
129289
+ }
129290
+ //else {
129291
+ // highlight the selected residue
129292
+ if(ic.bCtrl || ic.bShift) {
129293
+ ic.hAtoms = me.hashUtilsCls.unionHash(ic.hAtoms, ic.residues[resid]);
129108
129294
  }
129109
129295
  else {
129110
- // highlight the selected residue
129111
- if(ic.bCtrl || ic.bShift) {
129112
- ic.hAtoms = me.hashUtilsCls.unionHash(ic.hAtoms, ic.residues[resid]);
129113
- }
129114
- else {
129115
- ic.hAtoms = ic.residues[resid];
129116
- }
129117
-
129118
- ic.hlUpdateCls.showHighlight();
129296
+ ic.hAtoms = ic.residues[resid];
129119
129297
  }
129120
- }
129121
129298
 
129122
- // highlight the selected residue in 2D
129123
- let textElem = clickedElement.querySelector('text');
129124
- textElem.setAttribute("stroke", "#f8b84e");
129125
- textElem.setAttribute("stroke-width", "0.5px");
129299
+ ic.hlUpdateCls.showHighlight();
129300
+ //}
129126
129301
  }
129127
- });
129302
+ });
129128
129303
  }
129129
129304
 
129130
129305
  clickNode(node) { let ic = this.icn3d, me = ic.icn3dui;
@@ -129351,33 +129526,473 @@ class Diagram2d {
129351
129526
  }
129352
129527
 
129353
129528
  async drawR2dt(chainid) { let ic = this.icn3d, me = ic.icn3dui;
129354
- ic.r2dt_chainid = chainid;
129529
+ ic.bAddedCursors = false;
129355
129530
 
129356
- let url = me.htmlCls.baseUrl + "vastdyn/vastdyn.cgi?chainid2rnaid=" + chainid;
129531
+ let pos = chainid.lastIndexOf('_');
129532
+ let pdbid = chainid.substr(0, pos);
129533
+ let chain = chainid.substr(pos + 1);
129357
129534
 
129358
- let data = await me.getAjaxPromise(url, 'jsonp');
129535
+ //https://9c5d031c.na-hackathon-2026.pages.dev/api.json
129536
+ //https://www.ebi.ac.uk/pdbe/static/entry/1ffk_2_9.json, or 1ffk_1_0.json [pdbid_molid_chain]
129537
+ if(!ic.chainid2molid) {
129538
+ ic.chainid2molid = {};
129539
+
129540
+ await ic.showAnnoCls.showAnnotations();
129541
+ let molidTmp = 1;
129542
+ for(let id in ic.nucleotide_chainid) {
129543
+ ic.chainid2molid[id] = molidTmp;
129544
+ ++molidTmp;
129545
+ }
129546
+ }
129547
+
129548
+ let molid = ic.chainid2molid[chainid] ? ic.chainid2molid[chainid] : 1;
129549
+
129550
+ let url = "https://www.ebi.ac.uk/pdbe/static/entry/" + pdbid.toLowerCase() + "_" + molid + "_" + chain + ".json";
129551
+ let apiData = await me.getAjaxPromise(url, 'json', undefined, 'The chain ' + chainid + ' with molid ' + molid + ' has no R2DT information in PDBe...');
129552
+
129553
+ //https://9c5d031c.na-hackathon-2026.pages.dev/fr3d.json
129554
+ //https://www.ebi.ac.uk/pdbe/static/entry/1ffk_9_basepair.json
129555
+ let url2 = "https://www.ebi.ac.uk/pdbe/static/entry/" + pdbid.toLowerCase() + "_" + chain + "_basepair.json";
129556
+ let fr3dData = await me.getAjaxPromise(url2, 'json', undefined, 'The chain ' + chainid + ' with molid ' + molid + ' has no FR3D information in PDBe...');
129359
129557
 
129360
129558
  let html = '';
129361
- if(data && data.rnaid) {
129362
- html += '<r2dt-web search=\'{"urs": "' + data.rnaid + '"}\' />';
129363
- html += '<script type="text/javascript" src="https://rnacentral.github.io/r2dt-web/dist/r2dt-web.js"></script>';
129364
- $("#" + me.pre + "2ddiagramDiv").html(html);
129365
- me.htmlCls.dialogCls.openDlg('dl_2ddiagram', 'Show R2DT Diagram for chain ' + chainid);
129559
+
129560
+ html += "<link rel='stylesheet' type='text/css' href='./script/pdb-rna-viewer-0.3.0.css'>\n";
129561
+ html += "<div id='pdb-rna-viewer' style='width: " + ($(window).width() / 2 - 150) + "px; height: " + ($(window).height() - 240) + "px'></div>\n";
129562
+ html += "<script type='text/javascript' src='./script/pdb-rna-viewer-plugin-0.3.0.js'></script>\n";
129563
+ html += "<script type='text/javascript'>\n";
129564
+ html += " var rnaPlugin = new PdbRnaViewerPlugin();\n";
129565
+ html += " rnaPlugin.render(\n";
129566
+ html += " document.getElementById('pdb-rna-viewer'),\n";
129567
+ html += " {\n";
129568
+ html += " pdbId: '" + pdbid.toLowerCase() + "',\n";
129569
+ html += " entityId: '1',\n";
129570
+ html += " chainId: '" + chain + "',\n";
129571
+ html += " subscribeEvents: true,\n";
129572
+ html += " apiData: " + JSON.stringify(apiData) + ",\n";
129573
+ html += " FR3DData: " + JSON.stringify(fr3dData) + ",\n";
129574
+ html += " theme: { unobservedColor: '#bbbbbb' },\n";
129575
+ html += " }\n";
129576
+ html += " );\n";
129577
+ html += "</script>\n";
129578
+
129579
+ $("#" + me.pre + "2ddiagramDiv").html(html);
129580
+
129581
+ setTimeout(function(){
129582
+ // grey out residues without 3D coordinates
129583
+ const unobserved = apiData.unobserved_label_seq_ids || [];
129584
+ const PDB_LOWER = pdbid.toLowerCase();
129585
+ unobserved.forEach((seqId) => {
129586
+ document
129587
+ .querySelectorAll(`text.rnaview_${PDB_LOWER}_${seqId}`)
129588
+ .forEach((el) => { el.setAttribute('fill', '#bbbbbb');});
129589
+ });
129590
+
129591
+ // click 2D to show in 3D
129592
+ document.addEventListener('PDB.RNA.viewer.click', (ev) => {
129593
+ // $(document).on("PDB.RNA.viewer.click", function(ev, data) {
129594
+ let posArray = [];
129595
+ const d = ev.eventData || ev.detail || {};
129596
+ if (Array.isArray(d.label_seq_ids)) posArray = d.label_seq_ids;
129597
+ if (d.label_seq_id !== undefined && d.label_seq_id !== null) posArray = [d.label_seq_id];
129598
+
129599
+ let hAtoms = {};
129600
+ for(let i = 0, il = posArray.length; i < il; ++i) {
129601
+ let resid = ic.ncbi2resid[chainid + '_' + posArray[i]];
129602
+ // highlight the selected residue
129603
+ hAtoms = me.hashUtilsCls.unionHash(hAtoms, ic.residues[resid]);
129604
+ }
129605
+
129606
+ if(ic.bCtrl || ic.bShift) {
129607
+ ic.hAtoms = me.hashUtilsCls.unionHash(ic.hAtoms, hAtoms);
129608
+ }
129609
+ else {
129610
+ ic.hAtoms = hAtoms;
129611
+ }
129612
+
129613
+ ic.hlUpdateCls.showHighlight();
129614
+ });
129615
+
129616
+ // click 3D to highlight in 2D
129617
+ $(document).on("icn3d.pick.click", function(ev, data) {
129618
+ // get the residue position in the selection
129619
+ let ncbiresid = data;
129620
+ let pos = ncbiresid.substr(ncbiresid.lastIndexOf('_') + 1);
129621
+
129622
+ document.dispatchEvent(new CustomEvent('protvista-click', {
129623
+ detail: { start: pos, end: pos }
129624
+ }));
129625
+ });
129626
+
129627
+ $(document).on("icn3d.pick.mouseover", function(ev, data) {
129628
+ // get the residue position in the selection
129629
+ let ncbiresid = data;
129630
+ let pos = ncbiresid.substr(ncbiresid.lastIndexOf('_') + 1);
129631
+
129632
+ document.dispatchEvent(new CustomEvent('protvista-mouseover', {
129633
+ detail: { start: pos, end: pos }
129634
+ }));
129635
+ });
129636
+
129637
+ }, 1000);
129638
+
129639
+ me.htmlCls.dialogCls.openDlg('dl_2ddiagram', 'Show R2DT Diagram for chain ' + chainid);
129640
+ }
129641
+
129642
+ async getDotbracket(chainid) { let ic = this.icn3d, me = ic.icn3dui;
129643
+ let pos = chainid.lastIndexOf('_');
129644
+ let pdbid = chainid.substr(0, pos);
129645
+ let chain = chainid.substr(pos + 1);
129646
+
129647
+ let result;
129648
+ if(ic.chain2pairs_resns_lw) {
129649
+ let pairs_resns_lw = ic.chain2pairs_resns_lw[chain];
129650
+ let pairs = [], lw2pairs = {};
129651
+
129652
+ for(let i = 0, il = pairs_resns_lw.length; i < il; i += 5) {
129653
+ let pos1 = pairs_resns_lw[i];
129654
+ let pos2 = pairs_resns_lw[i + 1];
129655
+ pairs_resns_lw[i + 2];
129656
+ pairs_resns_lw[i + 3];
129657
+ let lw = pairs_resns_lw[i + 4];
129658
+
129659
+ if(lw == 'cWW') {
129660
+ pairs.push([parseInt(pos1), parseInt(pos2)]);
129661
+ }
129662
+ else {
129663
+ if(!lw2pairs[lw]) lw2pairs[lw] = [];
129664
+ lw2pairs[lw].push(parseInt(pos1));
129665
+ lw2pairs[lw].push(parseInt(pos2));
129666
+ }
129667
+ }
129668
+
129669
+ result = this.pairs2dotbracket(pairs, lw2pairs, chainid);
129670
+ }
129671
+ else {
129672
+ let url = "https://rna.bgsu.edu/rna3dhub/pdb/" + pdbid + "/interactions/fr3d/basepairs/tsv";
129673
+
129674
+ let data = await me.getAjaxPromise(url, 'text');
129675
+ if(!data || data == 'Not a valid PDB id.') {
129676
+ var aaa = 1; //alert('The chain ' + chainid + ' has no basepair information in FR3D...');
129677
+ return;
129678
+ }
129679
+
129680
+ let ret2 = this.fr3d2pairs(data, chainid); //pairs_lw2pairs_annotations
129681
+ // annotations = ret2.anno;
129682
+ result = this.pairs2dotbracket(ret2.pairs, ret2.lw2pairs, chainid);
129683
+ }
129684
+
129685
+
129686
+ return result;
129687
+ }
129688
+
129689
+ fr3d2pairs(data, chainid) { let ic = this.icn3d; ic.icn3dui;
129690
+ let pos = chainid.lastIndexOf('_');
129691
+ let chain = chainid.substr(pos + 1);
129692
+
129693
+ let lines = data.split('\n');
129694
+
129695
+ let pairs = []; // 0-based, only for canonical base pairs
129696
+ let lw2pairs = {}; // 1-based, for non-canonical base pairs and base stacking interactions
129697
+ for (let i in lines) {
129698
+ let line = lines[i]; // e.g., 9CFN|1|A|A|2 cWW 9CFN|1|A|U|38
129699
+ let from_type_to = line.trim().split('\t');
129700
+ if(from_type_to.length != 3) continue;
129701
+
129702
+ let fromArray = from_type_to[0].split('|'), toArray = from_type_to[2].split('|');
129703
+ if(fromArray.length != 5 || toArray.length != 5) continue;
129704
+ if(fromArray[2] != chain || toArray[2] != chain) continue;
129705
+ let resi1 = fromArray[4], resi2 = toArray[4];
129706
+ let ncbiResid1 = ic.resid2ncbi[chainid + '_' + resi1], ncbiResid2 = ic.resid2ncbi[chainid + '_' + resi2];
129707
+ let pos1 = parseInt(ncbiResid1.substr(ncbiResid1.lastIndexOf('_') + 1)) - 1, pos2 = parseInt(ncbiResid2.substr(ncbiResid2.lastIndexOf('_') + 1)) - 1;
129366
129708
 
129367
- // set cursor for all nodes
129368
- setTimeout(function(){
129369
- let r2dt = document.querySelector('r2dt-web').shadowRoot;
129370
- let elemArray = r2dt.querySelectorAll('g:has(title)');
129371
- for(let i = 0, il = elemArray.length; i < il; ++i) {
129372
- if(!elemArray[i].hasAttribute('id')) { // skip the main g element
129373
- elemArray[i].style.cursor = "pointer";
129709
+ if(pos1 > pos2) continue; // each pair is listed twice in FR3D data, with the from and to residues swapped. Only process the one with pos1 < pos2 to avoid duplication.
129710
+
129711
+ if(from_type_to[1] == 'cWW') {
129712
+ if(fromArray[2] == chain && toArray[2] == chain) {
129713
+ pairs.push([Math.min(pos1, pos2), Math.max(pos1, pos2)]);
129714
+ }
129715
+ }
129716
+ else {
129717
+ let type = from_type_to[1];
129718
+ if(!lw2pairs[type]) lw2pairs[type] = [];
129719
+
129720
+ lw2pairs[type].push(pos1);
129721
+ lw2pairs[type].push(pos2);
129722
+ }
129723
+
129724
+ }
129725
+
129726
+ return {'pairs': pairs, 'lw2pairs': lw2pairs};
129727
+ }
129728
+
129729
+ isCrossed(pair1, pair2) {
129730
+ let i = pair1[0], j = pair1[1];
129731
+ let k = pair2[0], l = pair2[1];
129732
+ return (i < k && k < j && j < l) || (k < i && i < l && l < j);
129733
+ }
129734
+
129735
+ // modified from a python script by Eugene Baulin (https://imol.institute/leaders/baulin-group/)
129736
+ // pairs: list of (i, j) with 0 <= i < j < length
129737
+ pairs2dotbracket(pairs, lw2pairs, chainid) { let ic = this.icn3d; ic.icn3dui;
129738
+ //Dot-bracket notation for RNA secondary structures with pseudoknots.
129739
+
129740
+ //Positions are 0-indexed. Crossing pairs require different bracket types.
129741
+ //Levels are minimized by greedy coloring of the crossing graph, with pairs
129742
+ //sorted by ascending conflict count so that pairs involved in fewer crossings
129743
+ //(which form larger conflict-free groups) occupy the lower bracket levels.
129744
+
129745
+ //Bracket levels: () [] {} <> Aa Bb Cc ... Zz (30 levels total).
129746
+
129747
+ let BRACKETS = ['()', '[]', '{}', '<>'];
129748
+ for(let ch of 'ABCDEFGHIJKLMNOPQRSTUVWXYZ') {
129749
+ BRACKETS.push(ch + ch.toLowerCase());
129750
+ }
129751
+
129752
+ pairs.sort((a, b) => parseInt(a[0]) - parseInt(b[0]));
129753
+
129754
+ // Pairs with fewer crossings tend to belong to larger conflict-free groups
129755
+ // and should occupy lower levels. Sort ascending by crossing count so they
129756
+ // are placed at level 0 first; break ties by left endpoint for determinism.
129757
+ let pairstr2crosscnt = {};
129758
+ for(let i = 0, il = pairs.length; i < il; ++i) {
129759
+ let pairstr1 = pairs[i][0] + '_' + pairs[i][1];
129760
+ for(let j = i + 1; j < il; ++j) {
129761
+ let pairstr2 = pairs[j][0] + '_' + pairs[j][1];
129762
+ if(this.isCrossed(pairs[i], pairs[j])) {
129763
+ pairstr2crosscnt[pairstr1] = (pairstr2crosscnt[pairstr1] || 0) + 1;
129764
+ pairstr2crosscnt[pairstr2] = (pairstr2crosscnt[pairstr2] || 0) + 1;
129765
+ }
129766
+ }
129767
+ }
129768
+
129769
+ let pairsSortbyCross = pairs.sort((a, b) => {
129770
+ let pairstr1 = a[0] + '_' + a[1], pairstr2 = b[0] + '_' + b[1];
129771
+ let crosscnt1 = pairstr2crosscnt[pairstr1] || 0, crosscnt2 = pairstr2crosscnt[pairstr2] || 0;
129772
+ if(crosscnt1 != crosscnt2) {
129773
+ return crosscnt1 - crosscnt2;
129774
+ } else {
129775
+ return a[0] - b[0];
129776
+ }
129777
+ });
129778
+
129779
+ // Greedy level assignment: for each pair (in conflict-count order),
129780
+ // use the lowest level whose existing pairs do not cross it.
129781
+ let levels = []; // each level is an array of pairs
129782
+ for(let index = 0, indexl = pairsSortbyCross.length; index < indexl; ++index) {
129783
+ let pair = pairsSortbyCross[index];
129784
+
129785
+ if(levels.length == 0) {
129786
+ levels.push([pair]);
129787
+ continue;
129788
+ }
129789
+
129790
+ let bCrossed = false;
129791
+ for(let i = 0, il = levels.length; i < il; ++i) {
129792
+ bCrossed = false;
129793
+
129794
+ let level_pairs = levels[i];
129795
+
129796
+ for(let j = 0, jl = level_pairs.length; j < jl; ++j) {
129797
+ if(this.isCrossed(pair, level_pairs[j])) {
129798
+ bCrossed = true;
129799
+ break;
129374
129800
  }
129375
129801
  }
129376
- }, 1000);
129802
+
129803
+ if(!bCrossed) {
129804
+ levels[i].push(pair);
129805
+ break;
129806
+ }
129807
+ }
129808
+
129809
+ if(bCrossed) {
129810
+ levels.push([pair]);
129811
+ }
129377
129812
  }
129378
- else {
129379
- var aaa = 1; //alert("No R2DT diagram can be found for chain " + chainid);
129813
+
129814
+ // Relabel so larger groups use lower-level brackets, minimising the total
129815
+ // number of characters at higher levels. Bracket types are just labels —
129816
+ // any permutation of levels is valid as long as pairs on the same level
129817
+ // do not cross.
129818
+ levels.sort((a, b) => b.length - a.length); // sort descending by group size
129819
+
129820
+ let dotb = [], seq = '';
129821
+ for(let i = 0; i < ic.chainsSeq[chainid].length; ++i) {
129822
+ dotb.push('.');
129823
+ seq += ic.chainsSeq[chainid][i].name;
129380
129824
  }
129825
+
129826
+ let type = 'cWW';
129827
+ if(!lw2pairs[type]) lw2pairs[type] = [];
129828
+
129829
+ for(let i = 0, il = levels.length; i < il; ++i) {
129830
+ let pairs = levels[i];
129831
+ for(let j = 0, jl = pairs.length; j < jl; ++j) {
129832
+ dotb[pairs[j][0]] = BRACKETS[i][0];
129833
+ dotb[pairs[j][1]] = BRACKETS[i][1];
129834
+
129835
+ if(i > 0) { // level 0 is for nested base pairs
129836
+ lw2pairs[type].push(pairs[j][0] + 1); // 1-based
129837
+ lw2pairs[type].push(pairs[j][1] + 1);
129838
+ }
129839
+ }
129840
+ }
129841
+
129842
+ return {'dotb': dotb.join(''), 'seq': seq, 'lw2pairs': lw2pairs};
129843
+ }
129844
+
129845
+ async drawRnacanvas(chainid) { let ic = this.icn3d, me = ic.icn3dui;
129846
+ ic.bAddedCursors = false;
129847
+
129848
+ ic.rnacanvas_chainid = chainid;
129849
+
129850
+ let pos = chainid.lastIndexOf('_');
129851
+ chainid.substr(0, pos);
129852
+
129853
+ let result = await this.getDotbracket(chainid);
129854
+
129855
+ ic.dot_bracket = result.dotb;
129856
+ ic.rnaseq = result.seq;
129857
+ ic.lw2pairs = result.lw2pairs;
129858
+
129859
+ let nonWC = '';
129860
+ this.updateRnacanvas(nonWC);
129861
+ //me.htmlCls.clickMenuCls.setLogCmd('update forna ' + nonWC, true);
129862
+
129863
+ me.htmlCls.dialogCls.openDlg('dl_rnacanvas', 'Show 2D Diagram for chain ' + chainid + ' with RNAcanvas');
129864
+ $("#" + me.pre + "basepairType").resizable();
129865
+ }
129866
+
129867
+ updateRnacanvas(nonWC) { let ic = this.icn3d, me = ic.icn3dui;
129868
+ let html = '';
129869
+
129870
+ html += "<div id='rnacanvasSvg'></div>\n";
129871
+
129872
+ html += "<script type='module'>\n";
129873
+ //html += " import 'https://cdn.jsdelivr.net/npm/@rnacanvas/embedded@3.1.0';\n";
129874
+ html += " import './script/rnacanvas-4.0.0.js';\n";
129875
+ html += "</script>\n";
129876
+
129877
+ html += "<script type='text/javascript'>\n";
129878
+ html += "var attempts = 0;\n";
129879
+ html += "var tick = () => {\n";
129880
+ html += " if (typeof RNAcanvas !== 'undefined') {\n";
129881
+
129882
+ // html += "<script type='text/javascript'>\n";
129883
+ // html += "setTimeout(function(){\n";
129884
+ html += " // create a new RNAcanvas app instance\n";
129885
+ html += " var rnaCanvas = new RNAcanvas();\n";
129886
+ html += " // Target your container and append the canvas element\n";
129887
+ html += " var container = document.getElementById('rnacanvasSvg');\n";
129888
+ html += " rnaCanvas.appendTo(container);\n";
129889
+ html += " // control the size of the component\n";
129890
+ html += " rnaCanvas.domNode.style.width = '" + ($(window).width() / 2 - 150) + "px';\n";
129891
+ html += " rnaCanvas.domNode.style.height = '" + ($(window).height() - 200) + "px';\n";
129892
+ //html += " rnaCanvas.domNode.style.width = '600px';\n";
129893
+ //html += " rnaCanvas.domNode.style.height = '600px';\n";
129894
+ html += " // Render the structure\n";
129895
+ html += " rnaCanvas.drawDotBracket('" + ic.rnaseq + "', '" + ic.dot_bracket + "');\n";
129896
+ html += " // add padding around the drawn structure\n";
129897
+ html += " rnaCanvas.drawing.setPadding(20);\n";
129898
+ //html += " rnaCanvas.drawing.setPadding(1000);\n";
129899
+ html += " // bring the drawn structure into view\n";
129900
+ html += " rnaCanvas.drawingView.fitToContent();\n";
129901
+ html += " $('.UDedZ1UaiPZJsRmm1yxA').hide();\n"; // hide the "Powered by RNAcanvas" label
129902
+
129903
+ html += "var pos2node = {}, id2pos = {};\n";
129904
+ html += "var nodes = rnaCanvas.drawing.bases;\n";
129905
+
129906
+ html += "for (var i = 0, il = nodes.length; i < il; i++) {\n";
129907
+ html += " pos2node[i + 1] = nodes[i];\n";
129908
+ html += " id2pos[nodes[i].id] = i + 1;\n";
129909
+ html += "}\n";
129910
+
129911
+ html += "$(document).on('click', '#rnacanvasSvg svg text', function(e) {\n";
129912
+ html += " var id = $(this).attr('id');\n";
129913
+ html += " // clear all node color\n";
129914
+ html += " for (var i = 0, il = nodes.length; i < il; i++) {\n";
129915
+ html += " nodes[i].setAttribute('fill', '#000');\n";
129916
+ html += " }\n";
129917
+ html += " $(this)[0].setAttribute('fill', '#f8b84e');\n";
129918
+
129919
+ html += " var pos = id2pos[id];\n";
129920
+ html += " var resn = $(this).text().split(' ')[0];\n"; //C Position 8
129921
+ html += " $(document).trigger('from_rnacanvas', pos + '_' + resn);\n";
129922
+ html += " document.dispatchEvent(event);\n";
129923
+ html += "});\n";
129924
+
129925
+ html += "$(document).on('mouseover', '#rnacanvasSvg svg text', function(e) {\n";
129926
+ html += " var id = $(this).attr('id');\n";
129927
+ html += " $(this)[0].setAttribute('fill', '#f8b84e');\n";
129928
+
129929
+ html += " if(!$(this)[0].querySelector('title')) {\n";
129930
+ html += " var title = document.createElementNS('http://www.w3.org/2000/svg', 'title');\n";
129931
+ html += " title.textContent = ' Position ' + id2pos[id];\n";
129932
+ html += " $(this)[0].appendChild(title);\n";
129933
+ html += " }\n";
129934
+ html += "});\n";
129935
+
129936
+ html += "$(document).on('mouseout', '#rnacanvasSvg svg text', function(e) {\n";
129937
+ html += " var id = $(this).attr('id');\n";
129938
+ html += " $(this)[0].setAttribute('fill', '#000');\n";
129939
+ html += "});\n";
129940
+
129941
+ // click 3D to highlight in 2D
129942
+ html += "$(document).on('icn3d.pick.click icn3d.pick.mouseover', function(ev, data) {\n";
129943
+ html += " // get the residues in the selection\n";
129944
+ html += " var ncbiresid = data;\n";
129945
+ html += " var pos = ncbiresid.substr(ncbiresid.lastIndexOf('_') + 1);\n";
129946
+
129947
+ html += " // clear all node color\n";
129948
+ html += " for (var i = 0, il = nodes.length; i < il; i++) {\n";
129949
+ html += " nodes[i].setAttribute('fill', '#000');\n";
129950
+ html += " }\n";
129951
+
129952
+ html += " var node = pos2node[parseInt(pos)];\n";
129953
+ html += " node.setAttribute('fill', '#f8b84e');\n";
129954
+ html += "});\n";
129955
+
129956
+ if(nonWC) {
129957
+ let lwTypesTmp = nonWC.split(',');
129958
+ let lwTypes = [...new Set(lwTypesTmp)]; // unique
129959
+
129960
+ for(let i = 0, il = lwTypes.length; i < il; ++i) {
129961
+ let type = lwTypes[i];
129962
+ let pairs = ic.lw2pairs[type];
129963
+ if(!pairs) continue;
129964
+
129965
+ for(let j = 0, jl = pairs.length; j < jl; j += 2) {
129966
+ let pos1 = pairs[j], pos2 = pairs[j + 1];
129967
+ html += "if(pos2node[" + pos1 + "] && pos2node[" + pos2 + "]) {\n";
129968
+ html += " var node1 = pos2node[" + pos1 + "].centerPoint;\n";
129969
+ html += " var node2 = pos2node[" + pos2 + "].centerPoint;\n";
129970
+ html += " const line = document.createElementNS('http://www.w3.org/2000/svg', 'line');\n";
129971
+ html += " line.setAttribute('x1', node1.x);\n";
129972
+ html += " line.setAttribute('y1', node1.y);\n";
129973
+ html += " line.setAttribute('x2', node2.x);\n";
129974
+ html += " line.setAttribute('y2', node2.y);\n";
129975
+ html += " line.setAttribute('stroke', 'black');\n";
129976
+ html += " line.setAttribute('stroke-width', '1');\n";
129977
+ html += " line.setAttribute('title', '" + type + "');\n";
129978
+ html += " rnaCanvas.drawing.domNode.appendChild(line);";
129979
+ html += "}\n";
129980
+ }
129981
+ }
129982
+ }
129983
+
129984
+ // html += "}, 10000);\n";
129985
+
129986
+ html += " return;\n";
129987
+ html += " }\n";
129988
+ html += " if (attempts++ > 200) return;\n";
129989
+ html += " setTimeout(tick, 100);\n";
129990
+ html += "};\n";
129991
+ html += "tick();\n";
129992
+
129993
+ html += "</script>\n";
129994
+
129995
+ $("#" + me.pre + "rnacanvasDiv").html(html);
129381
129996
  }
129382
129997
 
129383
129998
  async drawIgdgm(chainid) { let ic = this.icn3d, me = ic.icn3dui;
@@ -129434,7 +130049,7 @@ class Diagram2d {
129434
130049
  if(refnumLabel) {
129435
130050
  refnumStr = ic.refnumCls.rmStrandFromRefnumlabel(refnumLabel);
129436
130051
  if(!refnum2resn[domainid]) refnum2resn[domainid] = {};
129437
- refnum2resn[domainid][refnumStr] = resn;
130052
+ refnum2resn[domainid][refnumStr] = resn + resid.split('_')[2];
129438
130053
  }
129439
130054
  }
129440
130055
 
@@ -129447,6 +130062,8 @@ class Diagram2d {
129447
130062
 
129448
130063
  const mainWorkbook = new ExcelJS.Workbook();
129449
130064
 
130065
+ let ig2width = {'IgC1': 17, 'IgC2': 18, 'IgI': 19, 'IgV': 19};
130066
+
129450
130067
  for(let i = 0, il = igArray.length; i < il; ++i) {
129451
130068
  let domainid = igArray[i].domainid;
129452
130069
  let igType = igTypeArray[i];
@@ -129464,10 +130081,8 @@ class Diagram2d {
129464
130081
 
129465
130082
  const newSheet = mainWorkbook.addWorksheet();
129466
130083
  // Clone the model to transfer styles and data
129467
- newSheet.model = {
129468
- ...worksheet.model,
129469
- name: (i + 1) + ". " + igType
129470
- };
130084
+ newSheet.model = worksheet.model;
130085
+ newSheet.name = (i + 1) + ". " + igType;
129471
130086
 
129472
130087
  // Iterate over all rows that have values
129473
130088
  newSheet.eachRow({ includeEmpty: true }, (row, rowNumber) => {
@@ -129482,8 +130097,28 @@ class Diagram2d {
129482
130097
  cell.value = '';
129483
130098
  }
129484
130099
  }
130100
+ else if(cell.value == 'NUMBERING') {
130101
+ cell.value = '';
130102
+ }
129485
130103
  });
129486
130104
  });
130105
+
130106
+ // copy the original data
130107
+ let colNum = ig2width[igType]; // some extra columns
130108
+ for(let i = 1; i <= colNum; ++i) {
130109
+ const sourceCol = worksheet.getColumn(i);
130110
+
130111
+ // Copy values and styles
130112
+ sourceCol.eachCell({ includeEmpty: true }, (cell, rowNumber) => {
130113
+ const targetCell = newSheet.getRow(rowNumber).getCell(colNum + 2 + i);
130114
+
130115
+ targetCell.value = cell.value;
130116
+ targetCell.style = cell.style; // Copies font, borders, and fills
130117
+ });
130118
+
130119
+ // reset width for each column
130120
+ newSheet.getColumn(colNum + 2 + i).width = worksheet.getColumn(i).width;
130121
+ }
129487
130122
  }
129488
130123
  }
129489
130124
 
@@ -131532,7 +132167,7 @@ class SaveFile {
131532
132167
  }
131533
132168
  }
131534
132169
 
131535
- saveSvg(id, filename, bContactmap, bLigplot) { let ic = this.icn3d, me = ic.icn3dui;
132170
+ saveSvg(id, filename, bContactmap, bLigplot, bClassName) { let ic = this.icn3d, me = ic.icn3dui;
131536
132171
  if(me.bNode) return '';
131537
132172
 
131538
132173
  let width = $("#" + id).width();
@@ -131545,17 +132180,24 @@ class SaveFile {
131545
132180
  height += ic.len4ang;
131546
132181
  }
131547
132182
 
131548
- let svgXml = this.getSvgXml(id, width, height, bContactmap, bLigplot);
132183
+ let svgXml = this.getSvgXml(id, width, height, bContactmap, bLigplot, bClassName);
132184
+
132185
+ if(id == me.rnacanvasid) { // replace the font to 8
132186
+ svgXml = svgXml.replace('font-size: 18px', 'font-size: 8px');
132187
+ }
131549
132188
 
131550
132189
  let blob = new Blob([svgXml], {type: "image/svg+xml"});
131551
132190
  saveAs(blob, filename);
131552
132191
  }
131553
132192
 
131554
- getSvgXml(id, width, height, bContactmap, bLigplot) { let ic = this.icn3d, me = ic.icn3dui;
132193
+ getSvgXml(id, width, height, bContactmap, bLigplot, bClassName) { let ic = this.icn3d, me = ic.icn3dui;
131555
132194
  if(me.bNode) return '';
131556
132195
 
131557
132196
  // font is not good
131558
- let svg_data = document.getElementById(id).innerHTML; //put id of your svg element here
132197
+ let svg_data = (!bClassName) ? document.getElementById(id).innerHTML : document.querySelector('.' + id).innerHTML; //put id of your svg element here
132198
+ svg_data = svg_data.replace(/ fill=" #ccc"=""/g, '" fill="#ccc"'); // fix some data
132199
+ svg_data = svg_data.replace(/style="cursor: pointer;"/g, '');
132200
+ svg_data = svg_data.replace(/ font-size="/g, ' style="font-size: ');
131559
132201
 
131560
132202
  let startX = (bLigplot) ? -30 : 0;
131561
132203
  let startY = (bLigplot) ? -30 : 0;
@@ -131845,10 +132487,10 @@ class SaveFile {
131845
132487
  for(let n = 0; n < 3; ++n) {
131846
132488
  let nNum = n + 1;
131847
132489
  stru2header[stru] += "REMARK 350 BIOMT" + nNum.toString() + " " + mNum.toString().padStart(2, ' ')
131848
- + " " + ic.biomtMatrices[m].elements[n + 0].toFixed(6).toString().padStart(9, ' ')
131849
- + " " + ic.biomtMatrices[m].elements[n + 4].toFixed(6).toString().padStart(9, ' ')
131850
- + " " + ic.biomtMatrices[m].elements[n + 8].toFixed(6).toString().padStart(9, ' ')
131851
- + " " + ic.biomtMatrices[m].elements[n + 12].toFixed(6).toString().padStart(14, ' ') + "\n";
132490
+ + " " + parseFloat(ic.biomtMatrices[m].elements[n + 0]).toFixed(6).toString().padStart(9, ' ')
132491
+ + " " + parseFloat(ic.biomtMatrices[m].elements[n + 4]).toFixed(6).toString().padStart(9, ' ')
132492
+ + " " + parseFloat(ic.biomtMatrices[m].elements[n + 8]).toFixed(6).toString().padStart(9, ' ')
132493
+ + " " + parseFloat(ic.biomtMatrices[m].elements[n + 12]).toFixed(6).toString().padStart(14, ' ') + "\n";
131852
132494
  }
131853
132495
  }
131854
132496
  }
@@ -133289,7 +133931,7 @@ class Export3D {
133289
133931
  let mat = ic.biomtMatrices[i];
133290
133932
  if(mat === undefined) continue;
133291
133933
  // skip itself
133292
- if(mat.equals(identity)) continue;
133934
+ if(me.utilsCls.compMatrix(mat, identity, 16)) continue;
133293
133935
  let time =(i + 1) * 100;
133294
133936
  //https://stackoverflow.com/questions/1190642/how-can-i-pass-a-parameter-to-a-settimeout-callback
133295
133937
  setTimeout(function(mat, index){
@@ -133331,7 +133973,7 @@ class Export3D {
133331
133973
  let mat = ic.biomtMatrices[i];
133332
133974
  if(mat === undefined) continue;
133333
133975
  // skip itself
133334
- if(mat.equals(identity)) continue;
133976
+ if(me.utilsCls.compMatrix(mat, identity, 16)) continue;
133335
133977
  let time =(i + 1) * 100;
133336
133978
  //https://stackoverflow.com/questions/1190642/how-can-i-pass-a-parameter-to-a-settimeout-callback
133337
133979
  setTimeout(function(mat, index){
@@ -133448,7 +134090,7 @@ class Export3D {
133448
134090
  if(mat1 === undefined) continue;
133449
134091
 
133450
134092
  // skip itself
133451
- if(mat1.equals(identity)) continue;
134093
+ if(me.utilsCls.compMatrix(mat1, identity, 16)) continue;
133452
134094
 
133453
134095
  blobArray = this.processStlMeshGroup( ic.mdl, blobArray, mat1 );
133454
134096
 
@@ -133547,7 +134189,7 @@ class Export3D {
133547
134189
 
133548
134190
  //http://gun.teipir.gr/VRML-amgem/spec/part1/examples.html
133549
134191
  //Save the VRML file for 3D color printing.
133550
- saveVrmlFile( mat ){ let ic = this.icn3d; ic.icn3dui;
134192
+ saveVrmlFile( mat ){ let ic = this.icn3d, me = ic.icn3dui;
133551
134193
  if(Object.keys(ic.dAtoms).length > 50000) {
133552
134194
  var aaa = 1; //alert('Please display a subset of the structure to export 3D files. Then merge the files for 3D printing...');
133553
134195
  return [''];
@@ -133578,7 +134220,7 @@ class Export3D {
133578
134220
  if(mat1 === undefined) continue;
133579
134221
 
133580
134222
  // skip itself
133581
- if(mat1.equals(identity)) continue;
134223
+ if(me.utilsCls.compMatrix(mat1, identity, 16)) continue;
133582
134224
 
133583
134225
  result = this.processVrmlMeshGroup( ic.mdl, vrmlStrArray, vertexCnt, mat1 );
133584
134226
  vrmlStrArray = result.vrmlStrArray;
@@ -134228,6 +134870,9 @@ class Picking {
134228
134870
  this.showPickingBase(atom, x, y);
134229
134871
 
134230
134872
  if(ic.pk != 0) {
134873
+ let resid = atom.structure + '_' + atom.chain + '_' + atom.resi;
134874
+ let ncbiresid = (ic.resid2ncbi[resid]) ? ic.resid2ncbi[resid] : resid;
134875
+
134231
134876
  if(x !== undefined && y !== undefined) { // mouse over
134232
134877
  if(me.cfg.showmenu != undefined && me.cfg.showmenu == true) {
134233
134878
  y += me.htmlCls.MENU_HEIGHT;
@@ -134254,6 +134899,8 @@ class Picking {
134254
134899
 
134255
134900
  $("#" + ic.pre + "popup").html(text);
134256
134901
  $("#" + ic.pre + "popup").css("top", y).css("left", x+20).show();
134902
+
134903
+ $(document).trigger('icn3d.pick.mouseover', ncbiresid);
134257
134904
  }
134258
134905
  else {
134259
134906
  // highlight the sequence background
@@ -134266,6 +134913,8 @@ class Picking {
134266
134913
  // update the interaction flag
134267
134914
  ic.bSphereCalc = false;
134268
134915
  ic.bHbondCalc = false;
134916
+
134917
+ $(document).trigger('icn3d.pick.click', ncbiresid);
134269
134918
  }
134270
134919
  }
134271
134920
  }
@@ -135762,7 +136411,7 @@ class iCn3DUI {
135762
136411
  //even when multiple iCn3D viewers are shown together.
135763
136412
  this.pre = this.cfg.divid + "_";
135764
136413
 
135765
- this.REVISION = '3.49.2';
136414
+ this.REVISION = '3.50.0';
135766
136415
 
135767
136416
  // In nodejs, iCn3D defines "window = {navigator: {}}", and added window = {navigator: {}, "__THREE__":"177"}
135768
136417
  this.bNode = (Object.keys(window).length < 3) ? true : false;