icn3d 3.29.17 → 3.30.1

package/icn3d.module.js

@@ -6711,6 +6711,26 @@ class ClickMenu {
         $("#" + me.pre + "menulist").html(html);
     }
 
+    async setIgTemplate(template) { let me = this.icn3dui, ic = me.icn3d;
+      ic.bRunRefnumAgain = true;
+
+      // reset for the selection
+      let residueArray = ic.resid2specCls.atoms2residues(Object.keys(ic.hAtoms));
+      for(let i = 0, il = residueArray.length; i < il; ++i) {
+         let resid = residueArray[i];
+
+         if(ic.resid2refnum) delete ic.resid2refnum[resid];
+         if(ic.resid2refnum_ori) delete ic.resid2refnum_ori[resid];
+         if(ic.resid2domainid) delete ic.resid2domainid[resid];
+      }
+
+      let bSelection = true;
+      // await ic.refnumCls.showIgRefNum(template);
+      if(!ic.bAnnoShown) await ic.showAnnoCls.showAnnotations();
+      await ic.annotationCls.setAnnoTabIg(bSelection, template);
+
+      // ic.bRunRefnumAgain = false;
+    }
 
     clickMenu1() { let me = this.icn3dui; me.icn3d;
         if(me.bNode) return;
@@ -8276,6 +8296,8 @@ class ClickMenu {
         });
 
         me.myEventCls.onIds("#" + me.pre + "mn6_igrefYes", "click", async function(e) { let ic = me.icn3d; //e.preventDefault();
+            ic.bRunRefnumAgain = true;
+
             thisClass.setLogCmd('ig refnum on', true);
             // await ic.refnumCls.showIgRefNum();
             // thisClass.setLogCmd('set annotation ig', true);
@@ -8292,21 +8314,22 @@ class ClickMenu {
             //    ic.hlUpdateCls.updateHlAll();
             //    ic.drawCls.draw();
             // }
+
+            // ic.bRunRefnumAgain = false;
          });
 
         me.myEventCls.onIds("#" + me.pre + "mn6_igrefTpl", "click", async function(e) { me.icn3d; //e.preventDefault();
             me.htmlCls.dialogCls.openDlg('dl_igrefTpl', 'Choose an Ig template');
          });
 
-        me.myEventCls.onIds("#" + me.pre + "mn6_igrefTpl_apply", "click", async function(e) { let ic = me.icn3d; //e.preventDefault();
+        me.myEventCls.onIds("#" + me.pre + "mn6_igrefTpl_apply", "click", async function(e) { me.icn3d; //e.preventDefault();
             if(!me.cfg.notebook) dialog.dialog( "close" );
-                  
+
             let template = $("#" + me.pre + "refTpl").val();
+
+            await thisClass.setIgTemplate(template);
+
             thisClass.setLogCmd('ig template ' + template, true);
-            let bSelection = true;
-            // await ic.refnumCls.showIgRefNum(template);
-            if(!ic.bAnnoShown) await ic.showAnnoCls.showAnnotations();
-            await ic.annotationCls.setAnnoTabIg(bSelection, template);
          });
 
          me.myEventCls.onIds("#" + me.pre + "mn6_alignrefTpl", "click", async function(e) { me.icn3d; //e.preventDefault();
@@ -8315,18 +8338,26 @@ class ClickMenu {
 
          me.myEventCls.onIds("#" + me.pre + "mn6_alignrefTpl_apply", "click", async function(e) { let ic = me.icn3d; //e.preventDefault();
             if(!me.cfg.notebook) dialog.dialog( "close" );
-                  
+   
             let template = $("#" + me.pre + "refTpl2").val();
 
+            let selAtoms = me.hashUtilsCls.cloneHash(ic.hAtoms);
+
             // load the template
             let url = me.htmlCls.baseUrl + "icn3d/refpdb/" + template + ".pdb";
             await ic.pdbParserCls.downloadUrl(url, 'pdb', undefined, template);
             thisClass.setLogCmd('load url ' + url + ' | type pdb', true);
+   
+            let structure = template.replace(/_/g, '').substr(0,4);
+
+            let chainid = ic.structures[structure][0];
+
+            ic.hAtoms = me.hashUtilsCls.unionHash(selAtoms, ic.chains[chainid]);
 
             // align the template with the selection
             me.cfg.aligntool = 'tmalign';
             await ic.realignParserCls.realignOnStructAlign();
-            thisClass.setLogCmd('realign on tmalign', true);
+            thisClass.setLogCmd('realign on tmalign', true);   
          });
 
          me.myEventCls.onIds("#" + me.pre + "mn6_igrefNo", "click", async function(e) { let ic = me.icn3d; //e.preventDefault();
@@ -38510,9 +38541,10 @@ class AnnoIg {
 
     //Show the annotations of CDD domains and binding sites.
     async showIg(chnid, template) { let ic = this.icn3d; ic.icn3dui;
-        if(!ic.bRunRefnum || Object.keys(ic.atoms).length > Object.keys(ic.hAtoms).length) {
+        // if(!ic.bRunRefnum || Object.keys(ic.atoms).length > Object.keys(ic.hAtoms).length) {
+        if(ic.bRunRefnumAgain) {
             await ic.refnumCls.showIgRefNum(template);
-            ic.bRunRefnum = true;    
+            // ic.bRunRefnum = true;    
         }
 
         let type = 'ig';
@@ -38530,6 +38562,8 @@ class AnnoIg {
         $("#" + ic.pre + "dt_" + type + "_" + chnid).html(html);
         $("#" + ic.pre + "ov_" + type + "_" + chnid).html(html2);
         $("#" + ic.pre + "tt_" + type + "_" + chnid).html(html3);
+
+        ic.bRunRefnumAgain = false;
     }
 
     showAllRefNum(giSeq, chnid) {  let ic = this.icn3d; ic.icn3dui;
@@ -39032,6 +39066,7 @@ class AnnoDomain {
         let pdbid = pdbArray[index];
         //let url = me.htmlCls.baseUrl + "mmdb/mmdb_strview.cgi?v=2&program=icn3d&domain&molinfor&uid=" + pdbid;
 
+/*
         if(!ic.bResetAnno && index == 0 && ic.mmdb_data !== undefined) {      
             for(let chnid in ic.protein_chainid) {
                 if(chnid.indexOf(pdbid) !== -1) {
@@ -39047,6 +39082,7 @@ class AnnoDomain {
             }
         }
         else {
+*/
             // calculate 3D domains on-the-fly
             //ic.protein_chainid[chainArray[i]] 
             let data = {};
@@ -39061,6 +39097,7 @@ class AnnoDomain {
 
                     let result = ic.domain3dCls.c2b_NewSplitChain(atoms);
                     let subdomains = result.subdomains;
+                    let pos2resi = result.pos2resi;
                     //let substruct = result.substruct;
                     //let jsonStr = ic.domain3dCls.getDomainJsonForAlign(atoms);
 
@@ -39075,6 +39112,8 @@ class AnnoDomain {
 
                         data.domains[chainid].domains.push(domain);
                     }
+
+                    data.domains[chainid].pos2resi = pos2resi;
                 }
             }
 
@@ -39088,7 +39127,7 @@ class AnnoDomain {
 
             ic.bAjax3ddomain = true;
             ic.bAjaxDoneArray[index] = true;          
-        }
+        // }
     }
 
     //Show the annotations of 3D domains.
@@ -39111,7 +39150,7 @@ class AnnoDomain {
         let html = '<div id="' + ic.pre + chnid + '_domainseq_sequence" class="icn3d-dl_sequence">';
         let html2 = html;
         let html3 = html;
-        let domainArray, proteinname;
+        let domainArray, pos2resi, proteinname;
         let pos = chnid.indexOf('_');
         let chain = chnid.substr(pos + 1);
         // MMDB symmetry chain has the form of 'A1'
@@ -39119,9 +39158,11 @@ class AnnoDomain {
             chain = chain.substr(0, chain.length - 1);
         }
 
-        if(bCalcDirect) {
+        // if(bCalcDirect) {
             proteinname = chnid;
             domainArray = (data.domains[chnid]) ? data.domains[chnid].domains : [];
+            pos2resi = data.domains[chnid].pos2resi;
+/*            
         }
         else {
             let molinfo = data.moleculeInfor;
@@ -39140,6 +39181,7 @@ class AnnoDomain {
                 domainArray = [];
             }
         }
+*/        
 
         for(let index = 0, indexl = domainArray.length; index < indexl; ++index) {
             //var fulltitle = '3D domain ' +(index+1).toString() + ' of ' + proteinname + '(PDB ID: ' + data.pdbId + ')';
@@ -39153,8 +39195,11 @@ class AnnoDomain {
             let resCnt = 0;
 
             for(let i = 0, il = subdomainArray.length; i < il; ++i) {
-                let domainFrom = Math.round(subdomainArray[i][0]) - 1; // convert 1-based to 0-based
-                let domainTo = Math.round(subdomainArray[i][1]) - 1;
+                // let domainFrom = Math.round(subdomainArray[i][0]) - 1; // convert 1-based to 0-based
+                // let domainTo = Math.round(subdomainArray[i][1]) - 1;
+                let domainFrom = Math.round(subdomainArray[i][0]); // convert 1-based to 0-based
+                let domainTo = Math.round(subdomainArray[i][1]);
+
                 if(domainFromHash.hasOwnProperty(domainFrom) || domainToHash.hasOwnProperty(domainTo)) {
                     continue; // do nothing for duplicated "from" or "to", e.g, PDBID 1ITW, 5FWI
                 }
@@ -39165,8 +39210,8 @@ class AnnoDomain {
 
                 // use the NCBI residue number, and convert to PDB residue number during selection
                 // if(ic.bNCBI || bCalcDirect) {
-                    fromArray.push(domainFrom);
-                    toArray.push(domainTo);
+                    fromArray.push(pos2resi[domainFrom]);
+                    toArray.push(pos2resi[domainTo]);
                 // }
                 // else {
                 //     fromArray.push(domainFrom + ic.baseResi[chnid]);
@@ -39175,7 +39220,9 @@ class AnnoDomain {
 
                 resCnt += domainTo - domainFrom + 1;
                 for(let j = domainFrom; j <= domainTo; ++j) {
-                    resiHash[j+1] = 1;
+                    // resiHash[j+1] = 1;
+                    let resi = pos2resi[j];
+                    resiHash[resi] = 1;
                 }
             }
 
@@ -39191,7 +39238,8 @@ class AnnoDomain {
                     for(let j = from; j <= to; ++j) {
                         // 0-based
                         let obj = {};
-                        let resi = ic.ParserUtilsCls.getResi(chnid, j);
+                        // let resi = ic.ParserUtilsCls.getResi(chnid, j);
+                        let resi = pos2resi[j];
                         obj[chnid + '_' + resi] = domainName;
                         ic.resid2domain[chnid].push(obj);
                     }
@@ -39212,7 +39260,8 @@ class AnnoDomain {
               html += ic.showSeqCls.insertGap(chnid, i, '-');
               //if(i >= domainFrom && i <= domainTo) {
               let resi = ic.ParserUtilsCls.getResi(chnid, i);
-              if(resiHash.hasOwnProperty(i+1)) {
+            //   if(resiHash.hasOwnProperty(i+1)) {
+              if(resiHash.hasOwnProperty(resi)) {
                   let cFull = ic.giSeq[chnid][i];
                   let c = cFull;
                   if(cFull.length > 1) {
@@ -40123,6 +40172,10 @@ class Domain3d {
     constructor(icn3d) {
 		this.icn3d = icn3d;
 
+		this.init3ddomain();
+	}
+
+	init3ddomain() { let ic = this.icn3d; ic.icn3dui;
         //this.dcut = 8; // threshold for C-alpha interactions
 
 		// It seemed the threshold 7 angstrom works better
@@ -40130,7 +40183,8 @@ class Domain3d {
 		this.dcut = 8; // threshold for C-alpha interactions
 
 		// added by Jiyao
-		this.min_contacts = 5; //3;			// minimum number of contacts to be considered as neighbors
+		// pdbid 1CD8 requires a min contact 4, not 5
+		this.min_contacts = 4; //5; //3;			// minimum number of contacts to be considered as neighbors
 
 		this.MAX_SSE = 512;
 
@@ -40142,6 +40196,7 @@ class Domain3d {
 
         //let this.elt_size[this.MAX_SSE];			// element sizes in residues
         this.elt_size = [];
+
         this.elt_size.length = this.MAX_SSE;
 
         //let this.group_num[this.MAX_SSE];			// indicates required element groupings
@@ -40751,6 +40806,8 @@ class Domain3d {
 	// x0, y0, z0: array of x,y,z coordinates of C-alpha atoms
 	//c2b_NewSplitChain(chnid, dcut) { let ic = this.icn3d, me = ic.icn3dui;
 	c2b_NewSplitChain(atoms, dcut) { let ic = this.icn3d; ic.icn3dui;
+		this.init3ddomain();
+
 		let x0 = [], y0 = [], z0 = [], resiArray = [];
 
 		//substruct: array of secondary structures, each of which has the keys: From (1-based), To (1-based), Sheet (0 or 1), also add these paras: x1, y1, z1, x2, y2, z2
@@ -40849,7 +40906,7 @@ class Domain3d {
 		// get a list of Calpha-Calpha contacts
 		///list< pair< pair< int, let >, let > >
 		let cts = this.c2b_AlphaContacts(seqLen, x0, y0, z0, dcut, resiArray);
-	
+
 		//
 		// Produce a "map" of the SSEs, i.e. vec_sse[i] = 0 means residue i + 1
 		// is in a loop, and vec_sse[i] = k means residue i + 1 belongs to SSE
@@ -43284,7 +43341,11 @@ class Annotation {
         this.updateSsbond();
         this.updateCrosslink();
         await this.updateTransmem();
+
+        ic.bRunRefnumAgain = true;
         await this.updateIg();
+        // ic.bRunRefnumAgain = false;
+
         this.updateInteraction();
     }
     hideAnnoTabAll() {  let ic = this.icn3d; ic.icn3dui;
@@ -43366,10 +43427,13 @@ class Annotation {
             $("[id^=" + ic.pre + "transmem]").show();
         }
         if($("#" + ic.pre + "anno_ig").length && $("#" + ic.pre + "anno_ig")[0].checked) {
-            ic.bRunRefnum = false;
+            // ic.bRunRefnumAgain = true;
+
             await this.updateIg();
 
             $("[id^=" + ic.pre + "ig]").show();
+
+            // ic.bRunRefnumAgain = false;
         }
     }
     setAnnoTabCustom() {  let ic = this.icn3d; ic.icn3dui;
@@ -43630,12 +43694,15 @@ class Annotation {
 
         me.myEventCls.onIds("#" + ic.pre + "anno_ig", "click", async function(e) {
             if($("#" + ic.pre + "anno_ig").length && $("#" + ic.pre + "anno_ig")[0].checked) {
-                if(Object.keys(ic.atoms).length > Object.keys(ic.hAtoms).length) {
-                    ic.bRunRefnum = false;
-                }
+                // if(Object.keys(ic.atoms).length > Object.keys(ic.hAtoms).length) {
+                //     ic.bRunRefnum = false;
+                // }
 
+                ic.bRunRefnumAgain = true;
                 await thisClass.setAnnoTabIg();
                 me.htmlCls.clickMenuCls.setLogCmd("set annotation ig", true);
+
+                // ic.bRunRefnumAgain = false;
             }
             else {
                 thisClass.hideAnnoTabIg();
@@ -60860,11 +60927,17 @@ class ApplyCommand {
           await ic.annotationCls.setAnnoTabTransmem();
       }
       else if(command == 'set annotation ig') {
+          ic.bRunRefnumAgain = true;
           await ic.annotationCls.setAnnoTabIg();
+          // ic.bRunRefnumAgain = false;
       }
       else if(command == 'ig refnum on') {
+        ic.bRunRefnumAgain = true;
+
         if(!ic.bAnnoShown) await ic.showAnnoCls.showAnnotations();
         await ic.annotationCls.setAnnoTabIg(true);
+
+        // ic.bRunRefnumAgain = false;
     }
       else if(command == 'highlight level up') {
           ic.resid2specCls.switchHighlightLevelUp();
@@ -63352,9 +63425,7 @@ class LoadScript {
           // }
           else if(command.indexOf('ig template') == 0 ) { 
             let template = command.substr(command.lastIndexOf(' ') + 1);
-            // await ic.refnumCls.showIgRefNum(template);
-            if(!ic.bAnnoShown) await ic.showAnnoCls.showAnnotations();
-            await ic.annotationCls.setAnnoTabIg(true, template);
+            await me.htmlCls.clickMenuCls.setIgTemplate(template);
           }
           else if(command.indexOf('set annotation 3ddomain') == 0) { // the command may have "|||{"factor"...
               if(Object.keys(ic.proteins).length > 0) {
@@ -63557,8 +63628,12 @@ class LoadScript {
                     }
                     else if(lastCommand.indexOf('ig refnum on') == 0) {
                         // await ic.refnumCls.showIgRefNum();
+                        ic.bRunRefnumAgain = true;
+
                         if(!ic.bAnnoShown) await ic.showAnnoCls.showAnnotations();
                         await ic.annotationCls.setAnnoTabIg(true);
+
+                        // ic.bRunRefnumAgain = false;
                     }
                     else if(lastCommand.indexOf('set annotation 3ddomain') == 0) {
                         thisClass.applyCommand3ddomain(lastCommand);
@@ -66555,7 +66630,7 @@ class Dssp {
 
     async hideIgRefNum() { let ic = this.icn3d; ic.icn3dui;
         ic.bShowRefnum = false;
-        ic.bRunRefnum = false;
+        // ic.bRunRefnum = false;
 
         // redo all ref numbers
         ic.resid2refnum = {};
@@ -67158,7 +67233,7 @@ class Dssp {
                 strandHash[strand] = 1;
             }
             let score = parseFloat(queryData[0].score);
-            //!!!
+
             // if the TM score difference is within 0.1 and more strands are found, use the template with more strands
             // if(!domainid2segs.hasOwnProperty(domainid) || 
             //     (score >= parseFloat(ic.domainid2score[domainid].split('_')[0]) + tmAdjust)
@@ -67200,7 +67275,7 @@ class Dssp {
                     refpdbnameList.sort(function(a, b) {
                         return refpdbname2score[b] - refpdbname2score[a]
                     });
-                    // top 3 templates
+                    // top 4 templates
                     ic.domainid2refpdbname[domainid] = refpdbnameList.slice(0,4);
                 }
             }
@@ -67214,7 +67289,7 @@ class Dssp {
 
         let domainid2segs = this.parseAlignData_part1(dataArray, domainidpairArray, bRound1);
 
-        // !!!no more Igs to detect
+        // no more Igs to detect
         if(Object.keys(domainid2segs).length == 0) {
             bNoMoreIg = true;
             return bNoMoreIg;
@@ -67963,7 +68038,7 @@ class Dssp {
                             }
                             
                             // in case A1550 is not found, but A1551 is found
-                            if(!bFoundAnchor && (lastTwo == 51 || lastTwo == 52 || lastTwo == 53 || lastTwo == 54) ) {
+                            if(!bFoundAnchor && (lastTwo >= 46 && lastTwo <= 54) ) {
                                 let offset = lastTwo - 50;
                                 strandArray[strandCnt].anchorRefnum = refnum - offset;
                                 strandArray[strandCnt].resCntBfAnchor = resCntBfAnchor - offset;
@@ -76494,7 +76569,7 @@ class iCn3DUI {
     //even when multiple iCn3D viewers are shown together.
     this.pre = this.cfg.divid + "_";
 
-    this.REVISION = '3.29.5';
+    this.REVISION = '3.30.0';
 
     // In nodejs, iCn3D defines "window = {navigator: {}}"
     this.bNode = (Object.keys(window).length < 2) ? true : false;

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "icn3d",
-  "version": "3.29.17",
+  "version": "3.30.1",
   "main": "./icn3d.js",
   "exports": {
     ".": {