chore: correct use of generalized lorentzian

cheminfo · Oct 13, 2024 · 7a4c39d · 7a4c39d
1 parent 5e6622b
commit 7a4c39d
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Showing 5 changed files with 44 additions and 4 deletions.
diff --git a/src/component/modal/EditPeakShapeModal.tsx b/src/component/modal/EditPeakShapeModal.tsx
@@ -24,7 +24,9 @@ function getKindDefaultValues(kind: Kind) {
   return {
     kind,
     fwhm: 500,
-    ...(kind === 'pseudoVoigt' && { mu: 0.5 }),
+    ...(kind === 'pseudoVoigt'
+      ? { mu: 0.5 }
+      : kind === 'generalizedLorentzian' && { gamma: 0.5 }),
   };
 }
 function getValues(peak: Peak1D, kind: Kind): Shape {
@@ -60,6 +62,10 @@ const KINDS: Array<{ label: string; value: Kind }> = [
     value: 'pseudoVoigt',
     label: 'PseudoVoigt',
   },
+  {
+    value: 'generalizedLorentzian',
+    label: 'Generalized Lorentzian',
+  },
 ];
 
 const labelStyle: LabelStyle = {
@@ -147,6 +153,16 @@ function InnerEditPeakShapeModal(props: Required<EditPeakShapeModalProps>) {
               <NumberInput2Controller min={0} control={control} name="mu" />
             </Label>
           )}
+          {kind === 'generalizedLorentzian' && (
+            <Label title="Gamma:" style={labelStyle}>
+              <NumberInput2Controller
+                min={-1}
+                max={2}
+                control={control}
+                name="gamma"
+              />
+            </Label>
+          )}
         </>
       </DialogBody>
       <DialogFooter>

diff --git a/src/component/panels/PeaksPanel/PeaksPreferences.tsx b/src/component/panels/PeaksPanel/PeaksPreferences.tsx
@@ -60,6 +60,12 @@ const formatFields: NucleusPreferenceField[] = [
     checkFieldName: 'mu.show',
     formatFieldName: 'mu.format',
   },
+  {
+    id: 11,
+    label: 'gamma :',
+    checkFieldName: 'gamma.show',
+    formatFieldName: 'gamma.format',
+  },
   {
     id: 9,
     label: 'Delete action :',

diff --git a/src/component/panels/PeaksPanel/PeaksTable.tsx b/src/component/panels/PeaksPanel/PeaksTable.tsx
@@ -141,6 +141,23 @@ function PeaksTable({ activeTab, data, info }: PeaksTableProps) {
           return '';
         },
       },
+      {
+        showWhen: 'gamma.show',
+        index: 9,
+        Header: 'gamma',
+        accessor: (row) =>
+          (row?.shape?.kind === 'generalizedLorentzian' && row?.shape?.gamma) ||
+          '',
+        Cell: ({ row }) => {
+          const gamma =
+            row.original?.shape?.kind === 'generalizedLorentzian' &&
+            row.original?.shape?.gamma;
+          if (gamma) {
+            return formatNumber(gamma, peaksPreferences.gamma.format);
+          }
+          return '';
+        },
+      },
       {
         showWhen: 'showEditPeakShapeAction',
         ...createActionColumn<PeakRecord>({

diff --git a/src/component/reducer/actions/PeaksActions.ts b/src/component/reducer/actions/PeaksActions.ts
@@ -86,7 +86,7 @@ function handleAddPeak(draft: Draft<State>, action: AddPeakAction) {
         originalX: candidatePeak.x - shiftX,
         x: candidatePeak.x,
         y: candidatePeak.y,
-        width: 0.001,
+        width: 1,
         shape: {
           kind: 'generalizedLorentzian',
           fwhm: 1,
@@ -123,10 +123,10 @@ function handleAddPeaks(draft: Draft<State>, action: AddPeaksAction) {
           originalX: peak.x - shiftX,
           x: peak.x,
           y: peak.y,
-          width: 0,
+          width: 1,
           shape: {
             kind: 'generalizedLorentzian',
-            fwhm: 0.001,
+            fwhm: 1,
             gamma: 0.5,
           },
         };

diff --git a/src/component/reducer/preferences/panelsPreferencesDefaultValues.ts b/src/component/reducer/preferences/panelsPreferencesDefaultValues.ts
@@ -140,6 +140,7 @@ const getPeaksDefaultValues = (
     intensity: { show: true, format: '0.00' },
     fwhm: { show: true, format: '0.00000' },
     mu: { show: false, format: '0.00000' },
+    gamma: { show: false, format: '0.000' },
     showDeleteAction: true,
     showEditPeakShapeAction: true,
     showKind: true,