- checkpoint

xchem · Feb 27, 2024 · c13628b · c13628b
1 parent e39721c
commit c13628b
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Showing 3 changed files with 66 additions and 53 deletions.
diff --git a/js/components/datasets/datasetMoleculeList.js b/js/components/datasets/datasetMoleculeList.js
@@ -428,9 +428,9 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
   );
 
   const ligandList = useSelector(state => state.datasetsReducers.ligandLists[datasetID]);
-  // const proteinList = useSelector(state => state.datasetsReducers.proteinLists[datasetID]);
-  // const complexList = useSelector(state => state.datasetsReducers.complexLists[datasetID]);
-  // const surfaceList = useSelector(state => state.datasetsReducers.surfaceLists[datasetID]);
+  const proteinListDataset = useSelector(state => state.datasetsReducers.proteinLists[datasetID]);
+  const complexListDataset = useSelector(state => state.datasetsReducers.complexLists[datasetID]);
+  const surfaceListDataset = useSelector(state => state.datasetsReducers.surfaceLists[datasetID]);
   // #1249 dataset molecules currently could use side observation molecule for some renders
   const proteinList = useSelector(state => state.selectionReducers.proteinList);
   const complexList = useSelector(state => state.selectionReducers.complexList);
@@ -656,7 +656,7 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
         <Tooltip title="Filter/Sort">
           <>
             {/* fontSize does not change font here, but it disqualifies default font size so we do not need to !important */}
-            {isActiveFilter && <Circle className={classes.dotOverlay} fontSize='9px' color={'error'} />}
+            {isActiveFilter && <Circle className={classes.dotOverlay} fontSize="9px" color={'error'} />}
             <FilterList />
           </>
         </Tooltip>
@@ -917,7 +917,7 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
   };
 
   return (
-    <Panel hasHeader title={title} withTooltip headerActions={actions} style={{ height: '94%' }} >
+    <Panel hasHeader title={title} withTooltip headerActions={actions} style={{ height: '94%' }}>
       <AlertModal
         title="Are you sure?"
         description={`Loading of ${joinedMoleculeLists?.length} may take a long time`}
@@ -942,40 +942,32 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
           setIsDeleteDatasetAlertOpen(false);
         }}
       />
-      {
-        sortDialogOpen && (
-          <DatasetFilter
-            open={sortDialogOpen}
-            anchorEl={sortDialogAnchorEl}
-            datasetID={datasetID}
-            filterProperties={filterProperties}
-            active={filterSettings && filterSettings.active}
-            predefined={filterSettings && filterSettings.predefined}
-            priorityOrder={filterSettings && filterSettings.priorityOrder}
-            setSortDialogAnchorEl={setSortDialogAnchorEl}
-          />
-        )
-      }
-      {
-        isOpenInspirationDialog && (
-          <InspirationDialog open anchorEl={selectedMoleculeRef} datasetID={datasetID} ref={inspirationDialogRef} />
-        )
-      }
-      {
-        askLockCompoundsQuestion && isLockVisibleCompoundsDialogOpenGlobal && (
-          <LockVisibleCompoundsDialog
-            open
-            ref={lockVisibleCompoundsDialogRef}
-            anchorEl={lockCompoundsDialogAnchorE1}
-            datasetId={datasetID}
-          />
-        )
-      }
-      {
-        isOpenCrossReferenceDialog && (
-          <CrossReferenceDialog open anchorEl={selectedMoleculeRef} ref={crossReferenceDialogRef} />
-        )
-      }
+      {sortDialogOpen && (
+        <DatasetFilter
+          open={sortDialogOpen}
+          anchorEl={sortDialogAnchorEl}
+          datasetID={datasetID}
+          filterProperties={filterProperties}
+          active={filterSettings && filterSettings.active}
+          predefined={filterSettings && filterSettings.predefined}
+          priorityOrder={filterSettings && filterSettings.priorityOrder}
+          setSortDialogAnchorEl={setSortDialogAnchorEl}
+        />
+      )}
+      {isOpenInspirationDialog && (
+        <InspirationDialog open anchorEl={selectedMoleculeRef} datasetID={datasetID} ref={inspirationDialogRef} />
+      )}
+      {askLockCompoundsQuestion && isLockVisibleCompoundsDialogOpenGlobal && (
+        <LockVisibleCompoundsDialog
+          open
+          ref={lockVisibleCompoundsDialogRef}
+          anchorEl={lockCompoundsDialogAnchorE1}
+          datasetId={datasetID}
+        />
+      )}
+      {isOpenCrossReferenceDialog && (
+        <CrossReferenceDialog open anchorEl={selectedMoleculeRef} ref={crossReferenceDialogRef} />
+      )}
       <div ref={filterRef}>
         {/* TODO disable showing of filter tags for now */}
         {false && isActiveFilter && (
@@ -992,8 +984,9 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
                     {filterSettings.priorityOrder.map(attr => (
                       <Grid item key={`Mol-Tooltip-${attr}`}>
                         <Tooltip
-                          title={`${filterProperties[attr].minValue}-${filterProperties[attr].maxValue} ${filterProperties[attr].order === 1 ? '\u2191' : '\u2193'
-                            }`}
+                          title={`${filterProperties[attr].minValue}-${filterProperties[attr].maxValue} ${
+                            filterProperties[attr].order === 1 ? '\u2191' : '\u2193'
+                          }`}
                           placement="top"
                         >
                           <Chip size="small" label={attr} className={classes.propertyChip} />
@@ -1336,9 +1329,21 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
                             previousItemData={index > 0 && array[index - 1]}
                             nextItemData={index < array?.length && array[index + 1]}
                             L={ligandList?.includes(data.id)}
-                            P={proteinList?.includes(idToFind)}
-                            C={complexList?.includes(idToFind)}
-                            S={surfaceList?.includes(idToFind)}
+                            P={
+                              data.isCustomPdb
+                                ? proteinListDataset?.includes(idToFind)
+                                : proteinList?.includes(idToFind)
+                            }
+                            C={
+                              data.isCustomPdb
+                                ? complexListDataset?.includes(idToFind)
+                                : complexList?.includes(idToFind)
+                            }
+                            S={
+                              data.isCustomPdb
+                                ? surfaceListDataset?.includes(idToFind)
+                                : surfaceList?.includes(idToFind)
+                            }
                             V={false}
                             moveMolecule={moveMolecule}
                             isLocked={locked}
@@ -1396,7 +1401,7 @@ const DatasetMoleculeList = ({ title, datasetID, url }) => {
           </>
         )}
       </Grid>
-    </Panel >
+    </Panel>
   );
 };
 

diff --git a/js/components/datasets/datasetMoleculeView/datasetMoleculeView.js b/js/components/datasets/datasetMoleculeView/datasetMoleculeView.js
@@ -461,7 +461,6 @@ const DatasetMoleculeView = memo(
       // #1249 dataset molecules currently could use side observation molecule for some renders
       const allMolecules = useSelector(state => state.apiReducers.all_mol_lists);
       const [pdbData, setPdbData] = useState(null);
-      const [isCustomPdb, setIsCustomPdb] = useState(false);
       const isPdbAvailable = !!(data && (data.pdb_info || pdbData));
 
       useEffect(() => {
@@ -472,7 +471,6 @@ const DatasetMoleculeView = memo(
           }
         } else {
           setPdbData(data);
-          setIsCustomPdb(true);
         }
       }, [data, allMolecules]);
 
@@ -554,8 +552,11 @@ const DatasetMoleculeView = memo(
       const addNewProtein = (skipTracking = false) => {
         dispatch(
           withDisabledDatasetMoleculeNglControlButton(datasetID, currentID, 'protein', () => {
-            dispatch(addHitProtein(stage, pdbData, colourToggle, true, skipTracking, undefined, true));
-            // dispatch(addDatasetHitProtein(stage, data, colourToggle, datasetID, skipTracking));
+            if (data.isCustomPdb) {
+              dispatch(addDatasetHitProtein(stage, data, colourToggle, datasetID, skipTracking));
+            } else {
+              dispatch(addHitProtein(stage, pdbData, colourToggle, true, skipTracking, undefined, true));
+            }
           })
         );
       };
@@ -588,8 +589,11 @@ const DatasetMoleculeView = memo(
       const addNewComplex = (skipTracking = false) => {
         dispatch(
           withDisabledDatasetMoleculeNglControlButton(datasetID, currentID, 'complex', () => {
-            // dispatch(addDatasetComplex(stage, data, colourToggle, datasetID, skipTracking));
-            dispatch(addComplex(stage, pdbData, colourToggle, skipTracking, undefined, true));
+            if (data.isCustomPdb) {
+              dispatch(addDatasetComplex(stage, data, colourToggle, datasetID, skipTracking));
+            } else {
+              dispatch(addComplex(stage, pdbData, colourToggle, skipTracking, undefined, true));
+            }
           })
         );
       };
@@ -622,8 +626,11 @@ const DatasetMoleculeView = memo(
       const addNewSurface = async () => {
         dispatch(
           withDisabledDatasetMoleculeNglControlButton(datasetID, currentID, 'surface', () => {
-            dispatch(addSurface(stage, pdbData, colourToggle, false, undefined, true));
-            // dispatch(addDatasetSurface(stage, data, colourToggle, datasetID));
+            if (data.isCustomPdb) {
+              dispatch(addDatasetSurface(stage, data, colourToggle, datasetID));
+            } else {
+              dispatch(addSurface(stage, pdbData, colourToggle, false, undefined, true));
+            }
           })
         );
       };

diff --git a/js/components/datasets/redux/dispatchActions.js b/js/components/datasets/redux/dispatchActions.js
@@ -310,6 +310,7 @@ export const loadDatasetCompoundsWithScores = (datasetsToLoad = null) => (dispat
             if (compondMoleculesMap.hasOwnProperty(molecule.name)) {
               molecule['site_observation_code'] = compondMoleculesMap[molecule.name].site_observation_code;
               molecule['pdb_info'] = compondMoleculesMap[molecule.name].pdb_info;
+              molecule['isCustomPdb'] = !!!compondMoleculesMap[molecule.name].site_observation_code;
             }
           });
           // <-----