move symbol

src/extensions/membrane-orientation/ANVIL.ts

@@ -14,8 +14,8 @@ import { Vec3 } from '../../mol-math/linear-algebra';
 import { getElementMoleculeType } from '../../mol-model/structure/util';
 import { MoleculeType } from '../../mol-model/structure/model/types';
 import { AccessibleSurfaceArea } from '../../mol-model-props/computed/accessible-surface-area/shrake-rupley';
-import { MembraneOrientation } from '../../mol-model/structure/model/properties/membrane-orientation';
 import { ParamDefinition as PD } from '../../mol-util/param-definition';
+import { MembraneOrientation } from './membrane-orientation';
 
 export const ANVILParams = {
     numberOfSpherePoints: PD.Numeric(120, { min: 35, max: 700, step: 1 }, { description: 'Number of spheres/directions to test for membrane placement. Original value is 350.' }),
@@ -123,7 +123,13 @@ export async function calculate(runtime: RuntimeContext, structure: Structure, p
 
     const membrane = initialMembrane.qmax! > alternativeMembrane.qmax! ? initialMembrane : alternativeMembrane;
 
-    return MembraneOrientation(membrane.planePoint1, membrane.planePoint2, membrane.normalVector!, ctx.extent, ctx.centroid);
+    return {
+        p1: membrane.planePoint1,
+        p2: membrane.planePoint2,
+        normal: membrane.normalVector!,
+        radius: ctx.extent,
+        centroid: ctx.centroid
+    };
 }
 
 interface MembraneCandidate {

src/extensions/membrane-orientation/behavior.ts

@@ -7,19 +7,11 @@
 
 import { ParamDefinition as PD } from '../../mol-util/param-definition';
 import { StructureRepresentationPresetProvider, PresetStructureRepresentations } from '../../mol-plugin-state/builder/structure/representation-preset';
-import { MembraneOrientationProvider } from './membrane-orientation';
+import { MembraneOrientationProvider, MembraneOrientation } from './membrane-orientation';
 import { StateObjectRef } from '../../mol-state';
 import { Task } from '../../mol-task';
 import { PluginBehavior } from '../../mol-plugin/behavior';
-import { StructureSelectionQuery, StructureSelectionCategory } from '../../mol-plugin-state/helpers/structure-selection-query';
-import { MolScriptBuilder as MS } from '../../mol-script/language/builder';
-import { QuerySymbolRuntime } from '../../mol-script/runtime/query/base';
 import { MembraneOrientationRepresentationProvider } from './representation';
-import { CustomPropSymbol } from '../../mol-script/language/symbol';
-import Type from '../../mol-script/language/type';
-import { isInMembranePlane } from './ANVIL';
-import { StructureProperties } from '../../mol-model/structure';
-import { Vec3 } from '../../mol-math/linear-algebra';
 import { HydrophobicityColorThemeProvider } from '../../mol-theme/color/hydrophobicity';
 
 export const MembraneOrientationData = PluginBehavior.create<{ autoAttach: boolean }>({
@@ -38,7 +30,7 @@ export const MembraneOrientationData = PluginBehavior.create<{ autoAttach: boole
             this.ctx.representation.structure.themes.colorThemeRegistry.add(HydrophobicityColorThemeProvider);
 
             this.ctx.representation.structure.registry.add(MembraneOrientationRepresentationProvider);
-            this.ctx.query.structure.registry.add(isTransmembrane);
+            this.ctx.query.structure.registry.add(MembraneOrientation.isTransmembrane);
 
             this.ctx.builders.structure.representation.registerPreset(MembraneOrientationPreset);
         }
@@ -56,7 +48,7 @@ export const MembraneOrientationData = PluginBehavior.create<{ autoAttach: boole
             this.ctx.representation.structure.themes.colorThemeRegistry.remove(HydrophobicityColorThemeProvider);
 
             this.ctx.representation.structure.registry.remove(MembraneOrientationRepresentationProvider);
-            this.ctx.query.structure.registry.remove(isTransmembrane);
+            this.ctx.query.structure.registry.remove(MembraneOrientation.isTransmembrane);
 
             this.ctx.builders.structure.representation.unregisterPreset(MembraneOrientationPreset);
         }
@@ -66,36 +58,6 @@ export const MembraneOrientationData = PluginBehavior.create<{ autoAttach: boole
     })
 });
 
-const pos = Vec3();
-const isTransmembraneSymbol = QuerySymbolRuntime.Dynamic(CustomPropSymbol('membrane-orientation', 'is-transmembrane', Type.Bool),
-    ctx => {
-        const structure = ctx.currentStructure;
-        const { x, y, z } = StructureProperties.atom;
-        if (!structure.isAtomic) return false;
-        const membraneOrientation = MembraneOrientationProvider.get(structure).value;
-        if (!membraneOrientation) return false;
-        Vec3.set(pos, x(ctx.element), y(ctx.element), z(ctx.element));
-        const { normal, p1, p2 } = membraneOrientation!;
-        return isInMembranePlane(pos, normal, p1, p2);
-    });
-
-const isTransmembrane = StructureSelectionQuery('Residues embedded in membrane', MS.struct.modifier.union([
-    MS.struct.modifier.wholeResidues([
-        MS.struct.modifier.union([
-            MS.struct.generator.atomGroups({
-                'chain-test': MS.core.rel.eq([MS.ammp('objectPrimitive'), 'atomistic']),
-                'atom-test': isTransmembraneSymbol.symbol(),
-            })
-        ])
-    ])
-]), {
-    description: 'Select residues that are embedded between the membrane layers.',
-    category: StructureSelectionCategory.Residue,
-    ensureCustomProperties: (ctx, structure) => {
-        return MembraneOrientationProvider.attach(ctx, structure);
-    }
-});
-
 export const MembraneOrientationPreset = StructureRepresentationPresetProvider({
     id: 'preset-membrane-orientation',
     display: {

src/extensions/membrane-orientation/membrane-orientation.ts

@@ -6,13 +6,18 @@
  */
 
 import { ParamDefinition as PD } from '../../mol-util/param-definition';
-import { Structure } from '../../mol-model/structure';
+import { Structure, StructureProperties } from '../../mol-model/structure';
 import { CustomPropertyDescriptor } from '../../mol-model/custom-property';
-import { ANVILParams, ANVILProps, computeANVIL } from './ANVIL';
-import { MembraneOrientation } from '../../mol-model/structure/model/properties/membrane-orientation';
+import { ANVILParams, ANVILProps, computeANVIL, isInMembranePlane } from './ANVIL';
 import { CustomStructureProperty } from '../../mol-model-props/common/custom-structure-property';
 import { CustomProperty } from '../../mol-model-props/common/custom-property';
 import { AccessibleSurfaceAreaProvider } from '../../mol-model-props/computed/accessible-surface-area';
+import { Vec3 } from '../../mol-math/linear-algebra';
+import { QuerySymbolRuntime } from '../../mol-script/runtime/query/base';
+import { CustomPropSymbol } from '../../mol-script/language/symbol';
+import Type from '../../mol-script/language/type';
+import { StructureSelectionQuery, StructureSelectionCategory } from '../../mol-plugin-state/helpers/structure-selection-query';
+import { MolScriptBuilder as MS } from '../../mol-script/language/builder';
 
 export const MembraneOrientationParams = {
     ...ANVILParams
@@ -20,10 +25,59 @@ export const MembraneOrientationParams = {
 export type MembraneOrientationParams = typeof MembraneOrientationParams
 export type MembraneOrientationProps = PD.Values<MembraneOrientationParams>
 
+interface MembraneOrientation {
+    // point in membrane boundary
+    readonly p1: Vec3,
+    // point in opposite side of membrane boundary
+    readonly p2: Vec3,
+    // normal vector of membrane layer
+    readonly normal: Vec3,
+    // the radius of the membrane layer
+    readonly radius: number,
+    readonly centroid: Vec3
+}
+
+namespace MembraneOrientation {
+    const pos = Vec3();
+    export const symbols = {
+        isTransmembrane: QuerySymbolRuntime.Dynamic(CustomPropSymbol('membrane-orientation', 'is-transmembrane', Type.Bool),
+            ctx => {
+                const structure = ctx.currentStructure;
+                const { x, y, z } = StructureProperties.atom;
+                if (!structure.isAtomic) return false;
+                const membraneOrientation = MembraneOrientationProvider.get(structure).value;
+                if (!membraneOrientation) return false;
+                Vec3.set(pos, x(ctx.element), y(ctx.element), z(ctx.element));
+                const { normal, p1, p2 } = membraneOrientation!;
+                return isInMembranePlane(pos, normal, p1, p2);
+            })
+    };
+
+    export const isTransmembrane = StructureSelectionQuery('Residues embedded in membrane', MS.struct.modifier.union([
+        MS.struct.modifier.wholeResidues([
+            MS.struct.modifier.union([
+                MS.struct.generator.atomGroups({
+                    'chain-test': MS.core.rel.eq([MS.ammp('objectPrimitive'), 'atomistic']),
+                    'atom-test': symbols.isTransmembrane.symbol(),
+                })
+            ])
+        ])
+    ]), {
+        description: 'Select residues that are embedded between the membrane layers.',
+        category: StructureSelectionCategory.Residue,
+        ensureCustomProperties: (ctx, structure) => {
+            return MembraneOrientationProvider.attach(ctx, structure);
+        }
+    });
+}
+
+export { MembraneOrientation };
+
 export const MembraneOrientationProvider: CustomStructureProperty.Provider<MembraneOrientationParams, MembraneOrientation> = CustomStructureProperty.createProvider({
     label: 'Membrane Orientation',
     descriptor: CustomPropertyDescriptor({
         name: 'molstar_computed_membrane_orientation',
+        symbols: MembraneOrientation.symbols
         // TODO `cifExport`
     }),
     type: 'root',

src/extensions/membrane-orientation/representation.ts

@@ -12,7 +12,7 @@ import { Structure } from '../../mol-model/structure';
 import { Spheres } from '../../mol-geo/geometry/spheres/spheres';
 import { SpheresBuilder } from '../../mol-geo/geometry/spheres/spheres-builder';
 import { StructureRepresentationProvider, StructureRepresentation, StructureRepresentationStateBuilder } from '../../mol-repr/structure/representation';
-import { MembraneOrientation } from '../../mol-model/structure/model/properties/membrane-orientation';
+import { MembraneOrientation } from './membrane-orientation';
 import { ThemeRegistryContext } from '../../mol-theme/theme';
 import { ShapeRepresentation } from '../../mol-repr/shape/representation';
 import { Shape } from '../../mol-model/shape';

src/mol-model/structure/model/properties/membrane-orientation.ts

@@ -1,25 +0,0 @@
-/**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author Sebastian Bittrich <sebastian.bittrich@rcsb.org>
- */
-
-import { Vec3 } from '../../../../mol-math/linear-algebra';
-
-interface MembraneOrientation {
-    // point in membrane boundary
-    readonly p1: Vec3,
-    // point in opposite side of membrane boundary
-    readonly p2: Vec3,
-    // normal vector of membrane layer
-    readonly normal: Vec3,
-    // the radius of the membrane layer
-    readonly radius: number,
-    readonly centroid: Vec3
-}
-
-function MembraneOrientation(p1: Vec3, p2: Vec3, normal: Vec3, radius: number, centroid: Vec3): MembraneOrientation {
-    return { p1, p2, normal, radius, centroid };
-}
-
-export { MembraneOrientation };