| @extends('layout.basic') |
| {{ HTML::script('js/datacat/jquery-1.7.min.js')}} |
| {{ HTML::script('js/datacat/Three.js')}} |
| {{ HTML::script('js/datacat/GLmol.js')}} |
| |
| @section('page-header') |
| @parent |
| @stop |
| @section('content') |
| <div style="margin-left: 5%; margin-right: 5%; margin-top: 5px; margin-bottom: 5px"> |
| @if ( isset($result)) |
| <h1>Molecule Summary</h1> |
| </br> |
| <table class="table table-bordered"> |
| <tr> |
| <td><strong>FinalGeom</strong></td> |
| <td> |
| <div id="mol" style="width: 200px; height: 200px; background-color: black;"></div> |
| @if(isset($result['PDB'])) |
| <textarea id="mol_src" style="display: none;">{{$result['PDB']}}</textarea> |
| <script type="text/javascript"> |
| $( document ).ready(function() { |
| var mol = new GLmol('mol', true); |
| |
| mol.defineRepresentation = function () { |
| var all = this.getAllAtoms(); |
| var hetatm = this.removeSolvents(this.getHetatms(all)); |
| this.colorByAtom(all, {}); |
| this.colorByChain(all); |
| var asu = new THREE.Object3D(); |
| |
| this.drawBondsAsStick(asu, hetatm, this.cylinderRadius, this.cylinderRadius); |
| this.drawBondsAsStick(asu, this.getResiduesById(this.getSidechains(this.getChain(all, ['A'])), [58, 87]), |
| this.cylinderRadius, this.cylinderRadius); |
| this.drawBondsAsStick(asu, this.getResiduesById(this.getSidechains(this.getChain(all, ['B'])), [63, 92]), |
| this.cylinderRadius, this.cylinderRadius); |
| this.drawCartoon(asu, all, this.curveWidth, this.thickness); |
| |
| this.drawSymmetryMates2(this.modelGroup, asu, this.protein.biomtMatrices); |
| this.modelGroup.add(asu); |
| }; |
| |
| mol.loadMolecule(); |
| }); |
| </script> |
| @endif |
| </td> |
| </tr> |
| <tr> |
| <td><strong>InChI</strong></td> |
| <td>@if(isset($result['InChI']))<a href="#">{{$result['InChI']}}</a>@endif</td> |
| </tr> |
| <tr> |
| <td><strong>InChIKey</strong></td> |
| <td>@if(isset($result['InChIKey'])){{$result['InChIKey']}}@endif</td> |
| </tr> |
| <tr> |
| <td><strong>SMILES</strong></td> |
| <td>@if(isset($result['SMILES'])){{$result['SMILES']}}@endif</td> |
| </tr> |
| <tr> |
| <td><strong>CanonicalSMILES</strong></td> |
| <td>@if(isset($result['CanonicalSMILES'])){{$result['CanonicalSMILES']}}@endif</td> |
| </tr> |
| @if(isset($result['Formula'])) |
| <tr> |
| <td><strong>Formula</strong></td> |
| <td>{{$result['Formula']}}</td> |
| </tr> |
| @endif |
| </table> |
| |
| </br> |
| <h3>Detailed Information</h3> |
| <table class="table table-bordered"> |
| @if(isset($result['ParsedBy'])) |
| <tr> |
| <td><strong>ParsedBy</strong></td> |
| <td>{{$result['ParsedBy']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Charge'])) |
| <tr> |
| <td><strong>Charge</strong></td> |
| <td>{{$result['Charge']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Multiplicity'])) |
| <tr> |
| <td><strong>Multiplicity</strong></td> |
| <td>{{$result['Multiplicity']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Keywords'])) |
| <tr> |
| <td><strong>Keywords</strong></td> |
| <td>({{$result['Keywords']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['CalcType'])) |
| <tr> |
| <td><strong>CalcType</strong></td> |
| <td>{{$result['CalcType']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Methods'])) |
| <tr> |
| <td><strong>Methods</strong></td> |
| <td>{{$result['Methods']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Basis'])) |
| <tr> |
| <td><strong>Basis</strong></td> |
| <td>{{$result['Basis']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['NumBasis'])) |
| <tr> |
| <td><strong>NumBasis</strong></td> |
| <td>{{$result['NumBasis']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['NumFC'])) |
| <tr> |
| <td><strong>NumFC</strong></td> |
| <td>{{$result['NumFC']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['NumVirt'])) |
| <tr> |
| <td><strong>NumVirt</strong></td> |
| <td>{{$result['NumVirt']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['JobStatus'])) |
| <tr> |
| <td><strong>JobStatus</strong></td> |
| <td>{{$result['JobStatus']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['FinTime'])) |
| <tr> |
| <td><strong>FinTime</strong></td> |
| <td>{{$result['FinTime']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['InitGeom'])) |
| <tr> |
| <td><strong>InitGeom</strong></td> |
| <td>{{$result['InitGeom']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['FinalGeom'])) |
| <tr> |
| <td><strong>FinalGeom</strong></td> |
| <td>{{$result['FinalGeom']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['PG'])) |
| <tr> |
| <td><strong>PG</strong></td> |
| <td>{{$result['PG']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['ElecSym'])) |
| <tr> |
| <td><strong>ElecSym</strong></td> |
| <td>{{$result['ElecSym']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['NImag'])) |
| <tr> |
| <td><strong>NImag</strong></td> |
| <td>{{$result['NImag']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Energy'])) |
| <tr> |
| <td><strong>Energy</strong></td> |
| <td>{{$result['Energy']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['EnergyKcal'])) |
| <tr> |
| <td><strong>EnergyKcal</strong></td> |
| <td>{{$result['EnergyKcal']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['ZPE'])) |
| <tr> |
| <td><strong>ZPE</strong></td> |
| <td>{{$result['ZPE']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['ZPEKcal'])) |
| <tr> |
| <td><strong>ZPEKcal</strong></td> |
| <td>{{$result['ZPEKcal']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['HF'])) |
| <tr> |
| <td><strong>HF</strong></td> |
| <td>{{$result['HF']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['HFKcal'])) |
| <tr> |
| <td><strong>HFKcal</strong></td> |
| <td>{{$result['HFKcal']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Thermal'])) |
| <tr> |
| <td><strong>Thermal</strong></td> |
| <td>{{$result['Thermal']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['ThermalKcal'])) |
| <tr> |
| <td><strong>ThermalKcal</strong></td> |
| <td>{{$result['ThermalKcal']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Enthalpy'])) |
| <tr> |
| <td><strong>Enthalpy</strong></td> |
| <td>{{$result['Enthalpy']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['EnthalpyKcal'])) |
| <tr> |
| <td><strong>EnthalpyKcal</strong></td> |
| <td>{{$result['EnthalpyKcal']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Entropy'])) |
| <tr> |
| <td><strong>Entropy</strong></td> |
| <td>{{$result['Entropy']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['EntropyKcal'])) |
| <tr> |
| <td><strong>EntropyKcal</strong></td> |
| <td>{{$result['EntropyKcal']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Gibbs'])) |
| <tr> |
| <td><strong>Gibbs</strong></td> |
| <td>{{$result['Gibbs']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['GibbsKcal'])) |
| <tr> |
| <td><strong>GibbsKcal</strong></td> |
| <td>{{$result['GibbsKcal']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['OrbSym'])) |
| <tr> |
| <td><strong>OrbSym</strong></td> |
| <td>{{$result['OrbSym']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Dipole'])) |
| <tr> |
| <td><strong>Dipole</strong></td> |
| <td>{{$result['Dipole']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Freq'])) |
| <tr> |
| <td><strong>Freq</strong></td> |
| <td>{{$result['Freq']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['AtomWeigh'])) |
| <tr> |
| <td><strong>AtomWeigh</strong></td> |
| <td>{{$result['AtomWeigh']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Conditions'])) |
| <tr> |
| <td><strong>Conditions</strong></td> |
| <td>{{$result['Conditions']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['ReacGeom'])) |
| <tr> |
| <td><strong>ReacGeom</strong></td> |
| <td>{{$result['ReacGeom']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['ProdGeom'])) |
| <tr> |
| <td><strong>ProdGeom</strong></td> |
| <td>{{$result['ProdGeom']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['MulCharge'])) |
| <tr> |
| <td><strong>MulCharge</strong></td> |
| <td>{{$result['MulCharge']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['NatCharge'])) |
| <tr> |
| <td><strong>NatCharge</strong></td> |
| <td>{{$result['NatCharge']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['S2'])) |
| <tr> |
| <td><strong>S2</strong></td> |
| <td>{{$result['S2']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['CodeVersion'])) |
| <tr> |
| <td><strong>CodeVersion</strong></td> |
| <td>{{$result['CodeVersion']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['CalcMachine'])) |
| <tr> |
| <td><strong>CalcMachine</strong></td> |
| <td>{{$result['CalcMachine']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['CalcBy'])) |
| <tr> |
| <td><strong>CalcBy</strong></td> |
| <td>{{$result['CalcBy']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['MemCost'])) |
| <tr> |
| <td><strong>MemCost</strong></td> |
| <td>{{$result['MemCost']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['TimeCost'])) |
| <tr> |
| <td><strong>TimeCost</strong></td> |
| <td>{{$result['TimeCost']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['CPUTime'])) |
| <tr> |
| <td><strong>CPUTime</strong></td> |
| <td>{{$result['CPUTime']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Convergence'])) |
| <tr> |
| <td><strong>Convergence</strong></td> |
| <td>{{$result['Convergence']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['FullPath'])) |
| <tr> |
| <td><strong>FullPath</strong></td> |
| <td>{{$result['FullPath']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['InputButGeom'])) |
| <tr> |
| <td><strong>InputButGeom</strong></td> |
| <td>{{$result['InputButGeom']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['OtherInfo'])) |
| <tr> |
| <td><strong>OtherInfo</strong></td> |
| <td>{{$result['OtherInfo']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Comments'])) |
| <tr> |
| <td><strong>Comments</strong></td> |
| <td>{{$result['Comments']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['NAtom'])) |
| <tr> |
| <td><strong>NAtom</strong></td> |
| <td>{{$result['NAtom']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Nmo'])) |
| <tr> |
| <td><strong>Nmo</strong></td> |
| <td>{{$result['Nmo']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['NBasis'])) |
| <tr> |
| <td><strong>NBasis</strong></td> |
| <td>{{$result['NBasis']}}</td> |
| </tr> |
| @endif |
| @if(isset($result['AtomNos'])) |
| <tr> |
| <td><strong>AtomNos</strong></td> |
| <td>{{json_encode($result['AtomNos'], JSON_PRETTY_PRINT)}}</td> |
| </tr> |
| @endif |
| @if(isset($result['Homos'])) |
| <tr> |
| <td><strong>Homos</strong></td> |
| <td>{{json_encode($result['Homos'])}}</td> |
| </tr> |
| @endif |
| @if(isset($result['ScfEnergies'])) |
| <tr> |
| <td><strong>ScfEnerfgies</strong></td> |
| <td>{{json_encode($result['ScfEnergies'], JSON_PRETTY_PRINT)}}</td> |
| </tr> |
| @endif |
| @if(isset($result['CoreElectrons'])) |
| <tr> |
| <td><strong>CoreElectrons</strong></td> |
| <td>{{json_encode($result['CoreElectrons'], JSON_PRETTY_PRINT)}}</td> |
| </tr> |
| @endif |
| @if(isset($result['MoEnergies'])) |
| <tr> |
| <td><strong>MoEnergies</strong></td> |
| <td>{{json_encode($result['MoEnergies'], JSON_PRETTY_PRINT)}}</td> |
| </tr> |
| @endif |
| @if(isset($result['AtomCoords'])) |
| <tr> |
| <td><strong>AtomCoords</strong></td> |
| <td>{{json_encode($result['AtomCoords'], JSON_PRETTY_PRINT)}}</td> |
| </tr> |
| @endif |
| @if(isset($result['ScfTargets'])) |
| <tr> |
| <td><strong>ScfTargets</strong></td> |
| <td>{{json_encode($result['ScfTargets'], JSON_PRETTY_PRINT)}}</td> |
| </tr> |
| @endif |
| </table> |
| @endif |
| </div> |
| @stop |