Fix salts and solvents merging with other structures by pasting

epam · Jan 18, 2023 · 829fbf2 · 829fbf2
1 parent 86dea5e
commit 829fbf2
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Showing 2 changed files with 66 additions and 22 deletions.
diff --git a/packages/ketcher-core/src/application/editor/actions/closelyFusing.ts b/packages/ketcher-core/src/application/editor/actions/closelyFusing.ts
@@ -14,12 +14,21 @@
  * limitations under the License.
  ***************************************************************************/
 
+import { ReSGroup } from 'application/render/restruct'
+import { SGroup } from 'domain/entities'
+import closest from '../shared/closest'
+import utils from '../shared/utils'
 import { Action } from './action'
 import { fromAtomMerge } from './atom'
 import { fromBondsMerge } from './bond'
-import utils from '../shared/utils'
+import { PasteItems } from './paste'
 
-export function fromItemsFuse(restruct, items) {
+type MergeMap = {
+  atoms: Map<number, number>
+  bonds: Map<number, number>
+}
+
+export function fromItemsFuse(restruct, items: MergeMap | null) {
   let action = new Action()
 
   if (!items) return action
@@ -40,18 +49,22 @@ export function fromItemsFuse(restruct, items) {
   return action
 }
 
-export function getItemsToFuse(editor, items) {
+export function getItemsToFuse(editor, items: PasteItems) {
   const struct = editor.render.ctab.molecule
 
   const mergeItems = items || {
     atoms: Array.from(struct.atoms.keys()),
     bonds: Array.from(struct.bonds.keys())
   }
 
-  return closestToMerge(
-    struct,
-    editor.findMerge(mergeItems, ['atoms', 'bonds'])
-  )
+  const closestMap = closest.merge(
+    editor.render.ctab,
+    mergeItems,
+    ['atoms', 'bonds'],
+    editor.render.options
+  ) as MergeMap
+
+  return closestToMerge(editor, closestMap)
 }
 
 export function getHoverToFuse(items) {
@@ -65,19 +78,11 @@ export function getHoverToFuse(items) {
   return { map: 'merge', id: +Date.now(), items: hoverItems }
 }
 
-/**
- * @param struct
- * @param closestMap {{
- * 		atoms: Map<number, number>,
- * 		bonds: Map<number, number>
- * }}
- * @return {{
- * 		atoms: Map<number, number>,
- * 		bonds: Map<number, number>
- * }}
- */
-function closestToMerge(struct, closestMap) {
-  const mergeMap = {
+function closestToMerge(editor, closestMap: MergeMap) {
+  const struct = editor.render.ctab.molecule
+  const sgroups = editor.render.ctab.sgroups
+
+  let mergeMap: MergeMap = {
     atoms: new Map(closestMap.atoms),
     bonds: new Map(closestMap.bonds)
   }
@@ -94,7 +99,41 @@ function closestToMerge(struct, closestMap) {
     }
   })
 
+  mergeMap = omitAtomsAndBondsOfSaltsAndSolventsFromMergeMap(mergeMap, sgroups)
+
   if (mergeMap.atoms.size === 0 && mergeMap.bonds.size === 0) return null
 
   return mergeMap
 }
+
+function omitAtomsAndBondsOfSaltsAndSolventsFromMergeMap(
+  mergeMap: MergeMap,
+  sgroups: Map<number, ReSGroup>
+) {
+  const sgroupsOnCanvas = Array.from(sgroups.values()).map(({ item }) => item)
+
+  const newMergeMap: MergeMap = {
+    atoms: new Map<number, number>(),
+    bonds: new Map<number, number>()
+  }
+
+  mergeMap.atoms.forEach((destinationAtomId, sourceAtomId) => {
+    if (
+      !SGroup.isAtomInSaltOrSolvent(destinationAtomId, sgroupsOnCanvas) &&
+      !SGroup.isAtomInSaltOrSolvent(sourceAtomId, sgroupsOnCanvas)
+    ) {
+      newMergeMap.atoms.set(destinationAtomId, sourceAtomId)
+    }
+  })
+
+  mergeMap.bonds.forEach((destinationBondId, sourceBondId) => {
+    if (
+      !SGroup.isBondInSaltOrSolvent(destinationBondId, sgroupsOnCanvas) &&
+      !SGroup.isBondInSaltOrSolvent(sourceBondId, sgroupsOnCanvas)
+    ) {
+      newMergeMap.bonds.set(destinationBondId, sourceBondId)
+    }
+  })
+
+  return newMergeMap
+}
diff --git a/packages/ketcher-core/src/application/editor/actions/paste.ts b/packages/ketcher-core/src/application/editor/actions/paste.ts
@@ -32,6 +32,11 @@ import { Action } from './action'
 import { Vec2 } from 'domain/entities'
 import { fromSgroupAddition } from './sgroup'
 
+export type PasteItems = {
+  atoms: number[]
+  bonds: number[]
+}
+
 export function fromPaste(restruct, pstruct, point, angle = 0) {
   const xy0 = getStructCenter(pstruct)
   const offset = Vec2.diff(point, xy0)
@@ -41,7 +46,7 @@ export function fromPaste(restruct, pstruct, point, angle = 0) {
   const aidMap = new Map()
   const fridMap = new Map()
 
-  const pasteItems: any = {
+  const pasteItems: PasteItems = {
     // only atoms and bonds now
     atoms: [],
     bonds: []
@@ -158,7 +163,7 @@ export function fromPaste(restruct, pstruct, point, angle = 0) {
   })
 
   action.operations.reverse()
-  return [action, pasteItems]
+  return [action, pasteItems] as const
 }
 
 function getStructCenter(struct) {