xchem
diff --git a/‎js/components/preview/molecule/api/poseApi.js
Lines changed: 48 additions & 0 deletions b/‎js/components/preview/molecule/api/poseApi.js
Lines changed: 48 additions & 0 deletions
diff --git a/‎js/components/preview/molecule/moleculeList.js
Lines changed: 0 additions & 1 deletion b/‎js/components/preview/molecule/moleculeList.js
Lines changed: 0 additions & 1 deletion
diff --git a/‎js/components/preview/molecule/moleculeView/moleculeView.js
Lines changed: 17 additions & 1 deletion b/‎js/components/preview/molecule/moleculeView/moleculeView.js
Lines changed: 17 additions & 1 deletion
diff --git a/‎js/components/preview/molecule/observationCmpList.js
Lines changed: 2 additions & 5 deletions b/‎js/components/preview/molecule/observationCmpList.js
Lines changed: 2 additions & 5 deletions
diff --git a/‎js/components/preview/molecule/observationCmpView/observationCmpView.js
Lines changed: 27 additions & 16 deletions b/‎js/components/preview/molecule/observationCmpView/observationCmpView.js
Lines changed: 27 additions & 16 deletions
@@ -0,0 +1,48 @@
+import { api } from '../../../../utils/api';
+import { base_url } from '../../../routes/constants';
+
+const POSE_ERROR_LABEL_TRANSLATOR = {
+  id: 'Identificator of the pose',
+  display_name: 'Display name of the pose',
+  canon_site: 'Canonical site of the pose',
+  compound: 'Compound of the pose',
+  main_site_observation: 'Main observation of the pose',
+  site_observations: 'All observations of the pose',
+  main_site_observation_cmpd_code: 'Main observation compound code'
+};
+
+export const updatePoseApi = async pose => {
+  return api({ url: `${base_url}/api/poses/${pose.id}/`, method: 'PATCH', data: pose });
+};
+
+export const createPoseApi = async pose => {
+  return api({ url: `${base_url}/api/poses/`, method: 'POST', data: pose }).then(response => response.data);
+};
+
+export const createPoseErrorMessage = error => {
+  let result = null;
+
+  if (error?.response?.data) {
+    const fields = Object.keys(error.response.data);
+    const errorMessages = [];
+    let i = 0;
+
+    fields.forEach(field => {
+      if (Array.isArray(error.response.data[field])) {
+        const arrayOfErrors = error.response.data[field];
+        if (arrayOfErrors.length > 0) {
+          errorMessages[i++] = `${POSE_ERROR_LABEL_TRANSLATOR[field]}:` + '\n';
+        }
+        arrayOfErrors.forEach(errorMsg => {
+          errorMessages[i++] = errorMsg + '\n';
+        });
+      }
+    });
+
+    if (errorMessages) {
+      result = errorMessages.join('');
+    }
+  }
+
+  return result;
+};
@@ -295,7 +295,6 @@ export const MoleculeList = memo(({ hideProjects }) => {
   const categories = useSelector(state => state.apiReducers.categoryList);
 
   const proteinsHasLoaded = useSelector(state => state.nglReducers.proteinsHasLoaded);
-  const currentActionList = useSelector(state => state.trackingReducers.current_actions_list);
 
   const [predefinedFilter, setPredefinedFilter] = useState(filter !== undefined ? filter.predefined : DEFAULT_FILTER);
 
 
@@ -164,6 +164,15 @@ const useStyles = makeStyles(theme => ({
     textOverflow: 'ellipsis',
     lineHeight: '1.45'
   },
+  moleculeTitleLabelMainObs: {
+    ...theme.typography.button,
+    overflow: 'hidden',
+    whiteSpace: 'nowrap',
+    textOverflow: 'ellipsis',
+    lineHeight: '1.45',
+    fontWeight: '900',
+    fontStyle: 'italic'
+  },
   checkbox: {
     padding: 0
   },
@@ -367,6 +376,7 @@ const MoleculeView = memo(
     const hasAdditionalInformation = I;
 
     const allMolecules = useSelector(state => state.apiReducers.all_mol_lists);
+    const allPoses = useSelector(state => state.apiReducers.lhs_compounds_list);
 
     //for some reason when tags are changed for this molecule the data are stale so I need to retrieve them from list of all molecules
     data = allMolecules.filter(mol => mol.id === data.id)[0];
@@ -384,6 +394,8 @@ const MoleculeView = memo(
 
     const colourToggle = getRandomColor(data);
 
+    const pose = useMemo(() => allPoses.find(p => p.id === data.pose), [allPoses, data]);
+
     const getCalculatedProps = useCallback(
       () => [
         // { name: moleculeProperty.mw, value: data.mw ?? 0 },
@@ -1020,7 +1032,11 @@ const MoleculeView = memo(
                     e.preventDefault();
                     setNameCopied(moleculeTitle);
                   }}
-                  className={classes.moleculeTitleLabel}
+                  className={
+                    data.id === pose?.main_site_observation
+                      ? classes.moleculeTitleLabelMainObs
+                      : classes.moleculeTitleLabel
+                  }
                 >
                   {moleculeTitleTruncated}
                 </div>
 
@@ -701,7 +701,7 @@ export const ObservationCmpList = memo(({ hideProjects }) => {
   let filteredLHSCompoundsList = useMemo(() => {
     const compounds = [];
     lhsCompoundsList.forEach(compound => {
-      const molsForCmp = joinedMoleculeLists.some(molecule => molecule.cmpd === compound.origId);
+      const molsForCmp = joinedMoleculeLists.some(molecule => molecule.cmpd === compound.compound);
       if (molsForCmp && compound.associatedObs.some(obs => joinedMoleculeLists.some(mol => mol.id === obs.id))) {
         compounds.push(compound);
       }
@@ -712,7 +712,7 @@ export const ObservationCmpList = memo(({ hideProjects }) => {
   useEffect(() => {
     if (isObservationDialogOpen && observationsForLHSCmp?.length > 0) {
       const cmpId = observationsForLHSCmp[0].cmpd;
-      const cmp = filteredLHSCompoundsList.find(c => c.origId === cmpId);
+      const cmp = filteredLHSCompoundsList.find(c => c.compound === cmpId);
       if (!cmp) {
         dispatch(setObservationsForLHSCmp([]));
         dispatch(setOpenObservationsDialog(false));
@@ -1214,9 +1214,6 @@ export const ObservationCmpList = memo(({ hideProjects }) => {
               >
                 {filteredLHSCompoundsList.map((data, index, array) => {
                   const molsForCmp = data.associatedObs;
-                  // const selected = allSelectedMolecules.some(
-                  //   molecule => molecule.cmpd === data.origId && molecule.canon_site_conf === data.canonSiteConf
-                  // );
                   const selected = allSelectedMolecules.some(molecule =>
                     data.associatedObs.some(obs => obs.id === molecule.id)
                   );
 
@@ -43,7 +43,8 @@ import {
   removeFromMolListToEdit,
   setOpenObservationsDialog,
   setObservationsForLHSCmp,
-  setIsLHSCmpTagEdit
+  setIsLHSCmpTagEdit,
+  setPoseIdForObservationsDialog
 } from '../../../../reducers/selection/actions';
 import { moleculeProperty } from '../helperConstants';
 import { centerOnLigandByMoleculeID } from '../../../../reducers/ngl/dispatchActions';
@@ -387,15 +388,23 @@ const ObservationCmpView = memo(
     const { getNglView } = useContext(NglContext);
     const stage = getNglView(VIEWS.MAJOR_VIEW) && getNglView(VIEWS.MAJOR_VIEW).stage;
 
-    const getFirstObservation = useCallback(() => {
+    const poseIdForObservationsDialog = useSelector(state => state.selectionReducers.poseIdForObservationsDialog);
+
+    useEffect(() => {
+      if (isObservationDialogOpen && poseIdForObservationsDialog === currentID) {
+        dispatch(setObservationsForLHSCmp(observations));
+      }
+    }, [observations, isObservationDialogOpen, dispatch, poseIdForObservationsDialog, currentID]);
+
+    const getMainObservation = useCallback(() => {
       let result = null;
 
-      if (observations && observations.length > 0) {
-        result = observations[0];
+      if (observations && observations.length > 0 && data.main_site_observation) {
+        result = observations.find(o => o.id === data.main_site_observation);
       }
 
       return result;
-    }, [observations]);
+    }, [data, observations]);
 
     const getAllObservationsSelectedInList = list => {
       let result = [];
@@ -481,7 +490,7 @@ const ObservationCmpView = memo(
     const disableMoleculeNglControlButtons =
       useSelector(state => state.previewReducers.molecule.disableNglControlButtons[currentID]) || {};
 
-    const colourToggle = getRandomColor(getFirstObservation());
+    const colourToggle = getRandomColor(getMainObservation());
 
     const getCalculatedProps = useCallback(
       () => [
@@ -808,11 +817,11 @@ const ObservationCmpView = memo(
 
     // componentDidMount
     useEffect(() => {
-      const obs = getFirstObservation();
+      const obs = getMainObservation();
       dispatch(getMolImage(obs.id, MOL_TYPE.HIT, imageWidth, imageHeight)).then(i => {
         setImg_data(i);
       });
-    }, [data.id, data.smiles, imageHeight, imageWidth, dispatch, getFirstObservation]);
+    }, [data.id, data.smiles, imageHeight, imageWidth, dispatch, getMainObservation]);
 
     useEffect(() => {
       dispatch(getQualityInformation(data));
@@ -846,7 +855,7 @@ const ObservationCmpView = memo(
       // }
       dispatch(
         withDisabledMoleculeNglControlButton(currentID, 'ligand', async () => {
-          const firstObs = getFirstObservation();
+          const firstObs = getMainObservation();
           if (firstObs) {
             const color = getRandomColor(firstObs);
             await dispatch(addLigand(stage, firstObs, color, false, true, skipTracking));
@@ -898,7 +907,7 @@ const ObservationCmpView = memo(
       // }
       dispatch(
         withDisabledMoleculeNglControlButton(currentID, 'protein', async () => {
-          const firstObs = getFirstObservation();
+          const firstObs = getMainObservation();
           if (firstObs) {
             const color = getRandomColor(firstObs);
             await dispatch(addHitProtein(stage, firstObs, color, true, skipTracking));
@@ -938,7 +947,7 @@ const ObservationCmpView = memo(
     const addNewComplex = (skipTracking = false) => {
       dispatch(
         withDisabledMoleculeNglControlButton(currentID, 'complex', async () => {
-          const firstObs = getFirstObservation();
+          const firstObs = getMainObservation();
           if (firstObs) {
             const color = getRandomColor(firstObs);
             await dispatch(addComplex(stage, firstObs, color, skipTracking));
@@ -977,7 +986,7 @@ const ObservationCmpView = memo(
     const addNewSurface = () => {
       dispatch(
         withDisabledMoleculeNglControlButton(currentID, 'surface', async () => {
-          const firstObs = getFirstObservation();
+          const firstObs = getMainObservation();
           if (firstObs) {
             const color = getRandomColor(firstObs);
             await dispatch(addSurface(stage, firstObs, color));
@@ -1056,7 +1065,7 @@ const ObservationCmpView = memo(
     const addNewQuality = () => {
       dispatch(
         withDisabledMoleculeNglControlButton(currentID, 'ligand', async () => {
-          const firstObs = getFirstObservation();
+          const firstObs = getMainObservation();
           if (firstObs) {
             const color = getRandomColor(firstObs);
             await dispatch(addQuality(stage, firstObs, color));
@@ -1083,7 +1092,7 @@ const ObservationCmpView = memo(
     const addNewVector = () => {
       dispatch(
         withDisabledMoleculeNglControlButton(currentID, 'vector', async () => {
-          const firstObs = getFirstObservation();
+          const firstObs = getMainObservation();
           if (firstObs) {
             await dispatch(addVector(stage, firstObs));
           }
@@ -1185,7 +1194,8 @@ const ObservationCmpView = memo(
                   const result = e.target.checked;
                   if (result) {
                     if (observations?.length > 0) {
-                      dispatch(appendToMolListToEdit(observations[0].id));
+                      const mainObs = getMainObservation();
+                      mainObs && dispatch(appendToMolListToEdit(mainObs.id));
                     }
                     // dispatch(appendToObsCmpListToEdit(currentID));
                   } else {
@@ -1233,7 +1243,7 @@ const ObservationCmpView = memo(
                       variant="outlined"
                       className={classes.myLocationButton}
                       onClick={() => {
-                        dispatch(centerOnLigandByMoleculeID(stage, getFirstObservation()?.id));
+                        dispatch(centerOnLigandByMoleculeID(stage, getMainObservation()?.id));
                       }}
                       disabled={false || !isLigandOn}
                     >
@@ -1427,6 +1437,7 @@ const ObservationCmpView = memo(
                           dispatch(setObservationsForLHSCmp(observations));
                         }
                         dispatch(setOpenObservationsDialog(!isObservationDialogOpen));
+                        dispatch(setPoseIdForObservationsDialog(data.id));
 
                         if (setRef) {
                           setRef(ref.current);