kekule/dist/mins/calculation.min.js

Open source JavaScript toolkit for chemoinformatics

!function(){"use strict";Kekule.Calculator={},Kekule.Calculator.Utils={_instanceMaxIndex:0,generateUid:function(){return++Kekule.Calculator.Utils._instanceMaxIndex,"Kekule.Calculator."+Kekule.Calculator.Utils._instanceMaxIndex}},Kekule.Calculator.getWorkerBasePath=function(){var e=Kekule.isUsingMinJs()?"workers/":"calculation/workers/";return e=Kekule.getScriptPath()+e},Kekule.Calculator.Base=Class.create(ObjectEx,{CLASS_NAME:"Kekule.Calculator.Base",WORKER_SHARED_COUNT_FIELD:"__$workerSharedCount$__",initialize:function(){this.setPropStoreFieldValue("uid",this._generateUid()),this.tryApplySuper("initialize")},initProperties:function(){this.defineProp("async",{dataType:DataType.BOOL}),this.defineProp("worker",{dataType:DataType.OBJECT,setter:null}),this.defineProp("uid",{dataType:DataType.STRING,setter:null})},initPropValues:function(){this.tryApplySuper("initPropValues"),this.setAsync(!0),this.reactWorkerMessageBind=this.reactWorkerMessage.bind(this),this.reactWorkerErrorBind=this.reactWorkerError.bind(this)},doFinalize:function(){this.finalizeWorker(),this.tryApplySuper("doFinalize")},_generateUid:function(){return Kekule.Calculator.Utils.generateUid()},isWorkerShared:function(){return!1},_incWorkerSharedCount:function(e){if(this.isWorkerShared()){var r=e[this.WORKER_SHARED_COUNT_FIELD]||0;++r,e[this.WORKER_SHARED_COUNT_FIELD]=r}},_decWorkerSharedCount:function(e){if(this.isWorkerShared()){var r=e[this.WORKER_SHARED_COUNT_FIELD]||0;r&&--r,e[this.WORKER_SHARED_COUNT_FIELD]=r}},_isWorkerInSharingState:function(e){return this.isWorkerShared()&&(e[this.WORKER_SHARED_COUNT_FIELD]||0)>0},getWorkerBasePath:function(){return Kekule.Calculator.getWorkerBasePath()},execute:function(e,r,t){if(this._doneCallback=e,this._errCallback=r,this._msgCallback=t,this.getAsync()&&this.isWorkerSupported()&&this.fetchWorker()){var i=this.getWorker();this._incWorkerSharedCount(i),this._installWorkerEventReceiver(i),this.workerStartCalc(i)}else{var a,n;try{n=this.executeSync(e)}catch(e){a=e}a?(Kekule.error(a),this.error(a)):n&&(a?this.error(a):this.done())}},executeSync:function(e){this._doneCallback=e;var r=this.doExecuteSync(e);return r&&this.done(),r},doExecuteSync:function(e){},error:function(e){if(!this._errCallback)throw e;this._errCallback(e)},done:function(){this._doneCallback&&this._doneCallback.apply(this,arguments),this.getWorker()&&this.workerJobDone()},halt:function(){var e=this.getWorker();e&&(e.terminate(),this.error(Kekule.$L("ErrorMsg.CALC_TERMINATED_BY_USER")))},isWorkerSupported:function(){return Kekule.BrowserFeature.workers},fetchWorker:function(){var e=this.getWorker();return e||(e=this.createWorker()),e},createWorker:function(){if(this.isWorkerSupported()){var e=this.getWorkerScriptFile();if(e){var r=new Worker(e);return this.setPropStoreFieldValue("worker",r),r}}},_installWorkerEventReceiver:function(e){e.addEventListener("message",this.reactWorkerMessageBind),e.addEventListener("error",this.reactWorkerErrorBind)},_uninstallWorkerEventReceiver:function(e){e.removeEventListener("message",this.reactWorkerMessageBind),e.removeEventListener("error",this.reactWorkerErrorBind)},getWorkerScriptFile:function(){return null},importWorkerScriptFile:function(e){this.postWorkerMessage({type:"importScript",url:e})},postWorkerMessage:function(e){var r=Object.extend({uid:this.getUid()},e),t=this.getWorker();t&&t.postMessage(r)},reactWorkerMessage:function(e){return e.data.uid===this.getUid()?(this._msgCallback&&this._msgCallback(e.data),this.doReactWorkerMessage(e.data,e)):null},doReactWorkerMessage:function(e,r){},reactWorkerError:function(e){this.error(e.message)},workerStartCalc:function(e){},workerJobDone:function(){var e=this.getWorker();e&&(this._uninstallWorkerEventReceiver(e),this._decWorkerSharedCount(e))},finalizeWorker:function(){var e=this.getWorker();e&&(this._isWorkerInSharingState(e)||e.terminate(),this.setPropStoreFieldValue("worker",null))}}),Kekule.Calculator.AbstractStructureGenerator=Class.create(Kekule.Calculator.Base,{CLASS_NAME:"Kekule.Calculator.AbstractStructureGenerator",initProperties:function(){this.defineProp("sourceMol",{dataType:"Kekule.StructureFragment",serializable:!1}),this.defineProp("generatedMol",{dataType:"Kekule.StructureFragment",serializable:!1}),this.defineProp("childObjMap",{dataType:"Kekule.MapEx",serializable:!1}),this.defineProp("options",{dataType:DataType.HASH,getter:function(){var e=this.getPropStoreFieldValue("options");return e||(e={},this.setPropStoreFieldValue("options",e)),e}})},getGeneratorCoordMode:function(){return Kekule.CoordMode.COORD3D},done:function(){this._modifySourceAccordingToGeneratedMol(this.getSourceMol(),this.getGeneratedMol(),this.getChildObjMap()),this.tryApplySuper("done")},_modifySourceAccordingToGeneratedMol:function(e,r,t){var i=t;if(i){var a=this.getGeneratorCoordMode(),n=i.getKeys();e.beginUpdate();try{for(var o=0,s=n.length;o<s;++o)if(n[o]instanceof Kekule.ChemStructureNode){var l=n[o],u=i.get(l).getCoordOfMode(a);l.setCoordOfMode(u,a)}}finally{e.endUpdate()}}}}),Kekule.Calculator.ServiceManager={_serviceInfos:{},_getServiceClassInfos:function(r,t){var i=e._serviceInfos[r];return!i&&t&&(i=[],e._serviceInfos[r]=i),i},_findServiceClassInfoItemIndex:function(r,t,i){var a=e._getServiceClassInfos(r,!1);if(a)for(var n=a.length-1;n>=0;--n){var o=a[n];if(o&&!(t&&o.serviceClass!==t||i&&o.id!==i))return n}return-1},register:function(r,t,i,a){var n=e._getServiceClassInfos(r,!0),o=e._findServiceClassInfoItemIndex(r,t);o>=0&&n.splice(o,1),n.push({serviceClass:t,id:i,priorityLevel:a||0})},unregister:function(r,t){var i=e._findServiceClassInfoItemIndex(r,t);i>=0&&e._getServiceClassInfos(r,!1).splice(i,1)},_getRegisteredServiceInfo:function(r,t){var i=-1,a=null,n=e._getServiceClassInfos(r);if(n)for(var o=0,s=n.length;o<s;++o){var l=n[o];if(l){if(t&&l.id===t){a=l;break}(!a||l.priorityLevel>=i)&&(a=l,i=l.priorityLevel)}}return a},getServiceClass:function(r,t){var i=e._getRegisteredServiceInfo(r,t);return i&&i.serviceClass}};var e=Kekule.Calculator.ServiceManager;Kekule.Calculator.Services={GEN2D:"2D structure generator",GEN3D:"3D structure generator"},Kekule.Calculator.hasService=function(r){return!!e.getServiceClass(r)},Kekule.Calculator.generateStructure=function(r,t,i,a,n,o){var s=t||Kekule.Calculator.Services.GEN3D,l=e.getServiceClass(s);if(l){var u,c=new l;c.setChildObjMap&&(u=new Kekule.MapEx(!0),c.setChildObjMap(u));var h=function(e){n&&n(e)};try{c.setSourceMol(r),c.setOptions(i),i&&i.sync&&c.setAsync(!1),c.execute(function(){a&&a(c.getGeneratedMol(),u)},h,function(e){o&&o(e)})}catch(e){h(e)}return c}var d=Kekule.$L("ErrorMsg.CALC_SERVICE_UNAVAILABLE").format(s);return n&&n(d),null},Kekule.Calculator.generate3D=function(e,r,t,i,a){return Kekule.Calculator.generateStructure(e,Kekule.Calculator.Services.GEN3D,r,t,i,a)},Kekule.Calculator.generate2D=function(e,r,t,i,a){return Kekule.Calculator.generateStructure(e,Kekule.Calculator.Services.GEN2D,r,t,i,a)}}();