moorhen 0.0.1 → 0.6.2

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (43) hide show
  1. package/README.md +142 -0
  2. package/baby-gru/CootWorker.js +1 -1071
  3. package/baby-gru/CootWorker.ts +1064 -0
  4. package/baby-gru/monomers/h/HIS.cif +5 -5
  5. package/baby-gru/moorhen.css +280 -0
  6. package/baby-gru/pixmaps/{map.svg → map-grey.svg} +38 -28
  7. package/baby-gru/pixmaps/moorhen-ligand.svg +213 -0
  8. package/baby-gru/pixmaps/secondary-structure-grey.svg +158 -0
  9. package/baby-gru/wasm/RDKit_minimal.js +1 -21
  10. package/baby-gru/wasm/RDKit_minimal.wasm +0 -0
  11. package/baby-gru/wasm/cif_pdb_worker.js +1 -33
  12. package/baby-gru/wasm/coot_env_web.js +1 -5
  13. package/baby-gru/wasm/crystallography_worker.js +1 -610
  14. package/baby-gru/wasm/mini_rsr_worker.js +1 -72
  15. package/baby-gru/wasm/monid_to_pdb_worker.js +1 -253
  16. package/baby-gru/wasm/moorhen.data +2580 -739
  17. package/baby-gru/wasm/moorhen.js +1 -21
  18. package/baby-gru/wasm/moorhen.wasm +0 -0
  19. package/baby-gru/wasm/moorhen.worker.js +1 -1
  20. package/baby-gru/wasm/mtz_arraybuffer_worker.js +1 -59
  21. package/baby-gru/wasm/mtz_worker.js +1 -45
  22. package/baby-gru/wasm/nma_worker.js +1 -103
  23. package/baby-gru/wasm/papaparse.min.js +2 -7
  24. package/baby-gru/wasm/papaparse.min.js.LICENSE.txt +6 -0
  25. package/baby-gru/wasm/pdb_worker.js +1 -282
  26. package/baby-gru/wasm/smiles_to_pdb_worker.js +1 -252
  27. package/baby-gru/wasm/superpose_worker.js +1 -144
  28. package/baby-gru/wasm/web_example.js +1 -21
  29. package/baby-gru/wasm/web_example.wasm +0 -0
  30. package/moorhen.css +1 -276
  31. package/moorhen.js +86 -0
  32. package/moorhen.js.LICENSE.txt +101 -0
  33. package/package.json +72 -51
  34. package/types/emscriptem.d.ts +25 -0
  35. package/types/gemmi.d.ts +115 -0
  36. package/types/index.d.ts +18 -0
  37. package/types/libcoot.d.ts +450 -0
  38. package/types/main.d.ts +428 -0
  39. package/types/mgWebGL.d.ts +398 -0
  40. package/types/moorhen.d.ts +815 -0
  41. package/baby-gru/pixmaps/diff-map.png +0 -0
  42. package/baby-gru/tutorials/legend.html +0 -3
  43. /package/baby-gru/{keyboard-blank.svg → pixmaps/keyboard-blank.svg} +0 -0
@@ -0,0 +1,428 @@
1
+ import { moorhen as _moorhen } from "./moorhen"
2
+ import { webGL } from "./mgWebGL";
3
+ import { libcootApi } from "./libcoot";
4
+ import { gemmi } from "./gemmi";
5
+ import { emscriptem } from "./emscriptem";
6
+
7
+ declare module 'moorhen' {
8
+
9
+ let MoorhenContainer: any;
10
+ module.exports = MoorhenContainer;
11
+
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+ let MoorhenDraggableModalBase: any;
13
+ module.exports = MoorhenDraggableModalBase;
14
+
15
+
16
+ let MoorhenMoleculeSelect: any;
17
+ module.exports = MoorhenMoleculeSelect;
18
+
19
+ let MoorhenQuerySequenceModal: any;
20
+ module.exports = MoorhenQuerySequenceModal;
21
+
22
+ let MoorhenMapSelect: any;
23
+ module.exports = MoorhenMapSelect;
24
+
25
+
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+ let MoorhenSlider: any;
27
+ module.exports = MoorhenSlider;
28
+
29
+
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+ let MoorhenFetchOnlineSourcesForm: any;
31
+ module.exports = MoorhenFetchOnlineSourcesForm;
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+
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+
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+ let MoorhenReduxProvider: any;
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+ module.exports = MoorhenReduxProvider;
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+
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+ class MoorhenPreferences implements _moorhen.Preferences {
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+ name: string;
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+ static defaultPreferencesValues: _moorhen.PreferencesValues;
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+ localStorageInstance: {
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+ clear: () => void;
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+ setItem: (key: string, value: any) => Promise<string>;
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+ getItem: (key: string) => Promise<any>;
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+ };
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+ }
46
+ module.exports.MoorhenPreferences = MoorhenPreferences
47
+
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+ class MoorhenMolecule implements _moorhen.Molecule {
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+ constructor(commandCentre: React.RefObject<_moorhen.CommandCentre>, glRef: React.RefObject<webGL.MGWebGL>, monomerLibrary: string)
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+ animateRefine(n_cyc: number, n_iteration: number, final_n_cyc?: number): Promise<void>;
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+ refineResidueRange(chainId: string, start: number, stop: number, ncyc?: number, redraw?: boolean): Promise<void>;
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+ SSMSuperpose(movChainId: string, refMolNo: number, refChainId: string): Promise<_moorhen.WorkerResponse>;
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+ deleteCid(cid: string, redraw?: boolean): Promise<{first: number, second: number}>;
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+ getNumberOfAtoms(): Promise<number>;
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+ moveMoleculeHere(x: number, y: number, z: number): Promise<void>;
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+ checkHasGlycans(): Promise<boolean>;
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+ fitLigandHere(mapMolNo: number, ligandMolNo: number, redraw?: boolean, useConformers?: boolean, conformerCount?: number): Promise<_moorhen.Molecule[]>;
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+ checkIsLigand(): boolean;
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+ removeRepresentation(representationId: string): void;
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+ addRepresentation(style: string, cid: string, isCustom?: boolean, colour?: _moorhen.ColourRule[], bondOptions?: _moorhen.cootBondOptions, applyColourToNonCarbonAtoms?: boolean): Promise<_moorhen.MoleculeRepresentation>;
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+ getNeighborResiduesCids(selectionCid: string, maxDist: number): Promise<string[]>;
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+ drawWithStyleFromMesh(style: string, meshObjects: any[], cid?: string): Promise<void>;
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+ updateWithMovedAtoms(movedResidues: _moorhen.AtomInfo[][]): Promise<void>;
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+ transformedCachedAtomsAsMovedAtoms(selectionCid?: string): _moorhen.AtomInfo[][];
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+ copyFragmentUsingCid(cid: string, doRecentre?: boolean, style?: string): Promise<_moorhen.Molecule>;
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+ hideCid(cid: string, redraw?: boolean): Promise<void>;
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+ unhideAll(redraw?: boolean): Promise<void>;
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+ drawUnitCell(): void;
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+ gemmiAtomsForCid: (cid: string, omitExcludedCids?: boolean) => Promise<_moorhen.AtomInfo[]>;
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+ mergeMolecules(otherMolecules: _moorhen.Molecule[], doHide?: boolean): Promise<void>;
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+ setBackgroundColour(backgroundColour: [number, number, number, number]): void;
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+ addDict(fileContent: string): Promise<void>;
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+ addDictShim(fileContent: string): void;
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+ toggleSymmetry(): Promise<void>;
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+ getDict(newTlc: string): string;
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+ addLigandOfType(resType: string, fromMolNo?: number): Promise<_moorhen.WorkerResponse>;
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+ updateAtoms(): Promise<void>;
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+ rigidBodyFit(cidsString: string, mapNo: number, redraw?: boolean): Promise<void>;
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+ generateSelfRestraints(cid?: string, maxRadius?: number): Promise<void>;
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+ clearExtraRestraints(): Promise<_moorhen.WorkerResponse>;
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+ refineResiduesUsingAtomCid(cid: string, mode: string, ncyc?: number, redraw?: boolean): Promise<void>;
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+ redo(): Promise<void>;
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+ undo(): Promise<void>;
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+ show(style: string, cid?: string): void;
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+ setSymmetryRadius(radius: number): Promise<void>;
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+ drawSymmetry: (fetchSymMatrix?: boolean) => Promise<void>;
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+ getUnitCellParams(): { a: number; b: number; c: number; alpha: number; beta: number; gamma: number; };
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+ replaceModelWithFile(fileUrl: string, molName: string): Promise<void>
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+ delete(): Promise<_moorhen.WorkerResponse>
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+ fetchDefaultColourRules(): Promise<void>;
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+ fetchIfDirtyAndDraw(arg0: string): Promise<void>;
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+ drawEnvironment: (cid: string, labelled?: boolean) => Promise<void>;
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+ centreOn: (selectionCid?: string, animate?: boolean) => Promise<void>;
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+ drawHover: (cid: string) => Promise<void>;
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+ drawResidueSelection: (cid: string) => Promise<void>;
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+ clearBuffersOfStyle: (style: string) => void;
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+ loadToCootFromURL: (inputFile: string, molName: string, options?: RequestInit) => Promise<_moorhen.Molecule>;
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+ applyTransform: () => Promise<void>;
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+ getAtoms(format?: string): Promise<string>;
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+ hide: (style: string, cid?: string) => void;
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+ redraw: () => Promise<void>;
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+ setAtomsDirty: (newVal: boolean) => void;
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+ hasVisibleBuffers: (excludeBuffers?: string[]) => boolean;
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+ centreAndAlignViewOn(selectionCid: string, animate?: boolean): Promise<void>;
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+ buffersInclude: (bufferIn: { id: string; }) => boolean;
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+ redrawRepresentation: (id: string) => Promise<void>;
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+ isLigand: boolean;
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+ type: string;
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+ excludedCids: string[];
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+ commandCentre: React.RefObject<_moorhen.CommandCentre>;
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+ glRef: React.RefObject<webGL.MGWebGL>;
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+ atomsDirty: boolean;
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+ isVisible: boolean;
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+ name: string;
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+ molNo: number;
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+ gemmiStructure: gemmi.Structure;
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+ sequences: _moorhen.Sequence[];
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+ ligands: _moorhen.LigandInfo[];
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+ atomCount: number;
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+ ligandDicts: {[comp_id: string]: string};
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+ connectedToMaps: number[];
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+ excludedSelections: string[];
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+ symmetryOn: boolean;
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+ symmetryRadius : number;
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+ symmetryMatrices: number[][][];
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+ gaussianSurfaceSettings: {
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+ sigma: number;
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+ countourLevel: number;
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+ boxRadius: number;
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+ gridScale: number;
131
+ };
132
+ isDarkBackground: boolean;
133
+ representations: _moorhen.MoleculeRepresentation[];
134
+ defaultBondOptions: _moorhen.cootBondOptions;
135
+ displayObjectsTransformation: { origin: [number, number, number], quat: any, centre: [number, number, number] }
136
+ uniqueId: string;
137
+ defaultColourRules: _moorhen.ColourRule[];
138
+ restraints: {maxRadius: number, cid: string}[];
139
+ monomerLibraryPath: string;
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+ hoverRepresentation: _moorhen.MoleculeRepresentation;
141
+ unitCellRepresentation: _moorhen.MoleculeRepresentation;
142
+ environmentRepresentation: _moorhen.MoleculeRepresentation;
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+ selectionRepresentation: _moorhen.MoleculeRepresentation;
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+ hasDNA: boolean;
145
+ hasGlycans: boolean;
146
+ }
147
+ module.exports.MoorhenMolecule = MoorhenMolecule
148
+
149
+ class MoorhenMap implements _moorhen.Map {
150
+ constructor(commandCentre: React.RefObject<_moorhen.CommandCentre>, glRef: React.RefObject<webGL.MGWebGL>)
151
+ getHistogram(nBins?: number, zoomFactor?: number): Promise<libcootApi.HistogramInfoJS>;
152
+ setMapWeight(weight?: number): Promise<_moorhen.WorkerResponse>;
153
+ estimateMapWeight(): Promise<void>;
154
+ setAlpha(alpha: number, redraw?: boolean): Promise<void>;
155
+ centreOnMap(): Promise<void>;
156
+ getSuggestedSettings(): Promise<void>;
157
+ duplicate(): Promise<_moorhen.Map>;
158
+ makeCootUnlive(): void;
159
+ makeCootLive(): void;
160
+ setColour(r: number, g: number, b: number, redraw?: boolean): Promise<void> ;
161
+ setDiffMapColour(type: 'positiveDiffColour' | 'negativeDiffColour', r: number, g: number, b: number, redraw?: boolean): Promise<void> ;
162
+ fetchMapRmsd(): Promise<number>;
163
+ fetchSuggestedLevel(): Promise<number>;
164
+ fetchMapCentre(): Promise<[number, number, number]>;
165
+ replaceMapWithMtzFile(fileUrl: RequestInfo | URL, name: string, selectedColumns: _moorhen.selectedMtzColumns, mapColour?: { [type: string]: {r: number, g: number, b: number} }): Promise<void>;
166
+ associateToReflectionData (selectedColumns: _moorhen.selectedMtzColumns, reflectionData: Uint8Array | ArrayBuffer): Promise<void>;
167
+ delete(): Promise<void>
168
+ doCootContour(x: number, y: number, z: number, radius: number, contourLevel: number): Promise<void>;
169
+ fetchReflectionData(): Promise<_moorhen.WorkerResponse<Uint8Array>>;
170
+ getMap(): Promise<_moorhen.WorkerResponse>;
171
+ loadToCootFromMtzURL(url: RequestInfo | URL, name: string, selectedColumns: _moorhen.selectedMtzColumns, options?: RequestInit): Promise<_moorhen.Map>;
172
+ loadToCootFromMapURL(url: RequestInfo | URL, name: string, isDiffMap?: boolean, options?: RequestInit): Promise<_moorhen.Map>;
173
+ setActive(): Promise<void>;
174
+ setupContourBuffers(objects: any[], keepCootColours?: boolean): void;
175
+ setOtherMapForColouring(molNo: number, min?: number, max?: number): void;
176
+ isEM: boolean;
177
+ suggestedContourLevel: number;
178
+ suggestedRadius: number;
179
+ mapCentre: [number, number, number];
180
+ type: string;
181
+ name: string;
182
+ molNo: number;
183
+ commandCentre: React.RefObject<_moorhen.CommandCentre>;
184
+ glRef: React.RefObject<webGL.MGWebGL>;
185
+ contourLevel: number;
186
+ mapRadius: number;
187
+ mapColour: [number, number, number, number];
188
+ webMGContour: boolean;
189
+ cootContour: boolean;
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+ displayObjects: any;
191
+ litLines: boolean;
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+ solid: boolean;
193
+ isDifference: boolean;
194
+ hasReflectionData: boolean;
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+ selectedColumns: _moorhen.selectedMtzColumns;
196
+ associatedReflectionFileName: string;
197
+ uniqueId: string;
198
+ otherMapForColouring: {molNo: number, min: number, max: number};
199
+ mapRmsd: number;
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+ suggestedMapWeight: number;
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+ rgba: {
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+ mapColour: {r: number, g: number, b: number};
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+ positiveDiffColour: {r: number, g: number, b: number};
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+ negativeDiffColour: {r: number, g: number, b: number};
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+ a: number;
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+ }
207
+ }
208
+ module.exports.MoorhenMap = MoorhenMap
209
+
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+ function getMoleculeBfactors(gemmiStructure: gemmi.Structure): { cid: string, bFactor: number, chainId: string, resNum: number, modelName: string }[];
211
+ module.exports = getMoleculeBfactors;
212
+
213
+ function loadSessionData(
214
+ sessionDataString: string,
215
+ monomerLibraryPath: string,
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+ molecules: _moorhen.Molecule[],
217
+ maps: _moorhen.Map[],
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+ commandCentre: React.RefObject<_moorhen.CommandCentre>,
219
+ timeCapsuleRef: React.RefObject<_moorhen.TimeCapsule>,
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+ glRef: React.RefObject<webGL.MGWebGL>,
221
+ dispatch: (reduxStoreAction: any) => void,
222
+ ): Promise<number>;
223
+ module.exports = loadSessionData;
224
+
225
+ function setDefaultBackgroundColor(arg0: [number, number, number, number]): any;
226
+ module.exports = setDefaultBackgroundColor;
227
+
228
+ function setDrawCrosshairs(arg0: boolean): any;
229
+ module.exports = setDrawCrosshairs;
230
+
231
+ function setDrawFPS(arg0: boolean): any;
232
+ module.exports = setDrawFPS;
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+
234
+ function setDrawMissingLoops(arg0: boolean): any;
235
+ module.exports = setDrawMissingLoops;
236
+
237
+ function setDefaultBondSmoothness(arg0: number): any;
238
+ module.exports = setDefaultBondSmoothness;
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+
240
+ function setDrawInteractions(arg0: boolean): any;
241
+ module.exports = setDrawInteractions;
242
+
243
+ function setDoSSAO(arg0: boolean): any;
244
+ module.exports = setDoSSAO;
245
+
246
+ function setSsaoRadius(arg0: number): any;
247
+ module.exports = setSsaoRadius;
248
+
249
+ function setSsaoBias(arg0: number): any;
250
+ module.exports = setSsaoBias;
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+
252
+ function setResetClippingFogging(arg0: boolean): any;
253
+ module.exports = setResetClippingFogging;
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+
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+ function setClipCap(arg0: boolean): any;
256
+ module.exports = setClipCap;
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+
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+ function setUseOffScreenBuffers(arg0: boolean): any;
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+ module.exports = setUseOffScreenBuffers;
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+
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+ function setDoShadowDepthDebug(arg0: boolean): any;
262
+ module.exports = setDoShadowDepthDebug;
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+
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+ function setDoShadow(arg0: boolean): any;
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+ module.exports = setDoShadow;
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+
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+ function setDoSpinTest(arg0: boolean): any;
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+ module.exports = setDoSpinTest;
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+
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+ function setDoOutline(arg0: boolean): any;
271
+ module.exports = setDoOutline;
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+
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+ function setDepthBlurRadius(arg0: number): any;
274
+ module.exports = setDepthBlurRadius;
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+
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+ function setDepthBlurDepth(arg0: number): any;
277
+ module.exports = setDepthBlurDepth;
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+
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+ function setDrawAxes(arg0: boolean): any;
280
+ module.exports = setDrawAxes;
281
+
282
+ function setDoPerspectiveProjection(arg0: boolean): any;
283
+ module.exports = setDoPerspectiveProjection;
284
+
285
+ function setEnableTimeCapsule(arg0: boolean): any;
286
+ module.exports = setEnableTimeCapsule;
287
+
288
+ function setMakeBackups(arg0: boolean): any;
289
+ module.exports = setMakeBackups;
290
+
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+ function setMaxBackupCount(arg0: number): any;
292
+ module.exports = setMaxBackupCount;
293
+
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+ function setModificationCountBackupThreshold(arg0: number): any;
295
+ module.exports = setModificationCountBackupThreshold;
296
+
297
+ function setHeight(arg0: number): any;
298
+ module.exports = setHeight;
299
+
300
+ function setWidth(arg0: number): any;
301
+ module.exports = setWidth;
302
+
303
+ function setIsDark(arg0: boolean): any;
304
+ module.exports = setIsDark;
305
+
306
+ function setBackgroundColor(arg0: [number, number, number, number]): any;
307
+ module.exports = setBackgroundColor;
308
+
309
+ function setNotificationContent(arg0: JSX.Element): any;
310
+ module.exports = setNotificationContent;
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+
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+ function setActiveMap(arg0: _moorhen.Map): any;
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+ module.exports = setActiveMap;
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+
315
+ function setCootInitialized(arg0: boolean): any;
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+ module.exports = setCootInitialized;
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+
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+ function setAppTitle(arg0: string): any;
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+ module.exports = setAppTitle;
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+
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+ function setUserPreferencesMounted(arg0: boolean): any;
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+ module.exports = setUserPreferencesMounted;
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+
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+ function setDevMode(arg0: boolean): any;
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+ module.exports = setDevMode;
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+
327
+ function setTheme(arg0: string): any;
328
+ module.exports = setTheme;
329
+
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+ function setViewOnly(arg0: boolean): any;
331
+ module.exports = setViewOnly;
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+
333
+ function setCursorStyle(arg0: string): any;
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+ module.exports = setCursorStyle;
335
+
336
+ function setEnableAtomHovering(arg0: boolean): any;
337
+ module.exports = setEnableAtomHovering;
338
+
339
+ function setHoveredAtom(arg0: {molecule: null | _moorhen.Molecule; cid: null | string}): any;
340
+ module.exports = setHoveredAtom;
341
+
342
+ function addAvailableFontList(arg0: string): any;
343
+ module.exports = addAvailableFontList;
344
+
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+ function setAtomLabelDepthMode(arg0: boolean): any;
346
+ module.exports = setAtomLabelDepthMode;
347
+
348
+ function setGLLabelsFontFamily(arg0: string): any;
349
+ module.exports = setGLLabelsFontFamily;
350
+
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+ function setGLLabelsFontSize(arg0: number): any;
352
+ module.exports = setGLLabelsFontSize;
353
+
354
+ function setDefaultMapSamplingRate(arg0: number): any;
355
+ module.exports = setDefaultMapSamplingRate;
356
+
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+ function setDefaultMapLitLines(arg0: boolean): any;
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+ module.exports = setDefaultMapLitLines;
359
+
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+ function setMapLineWidth(arg0: number): any;
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+ module.exports = setMapLineWidth;
362
+
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+ function setDefaultMapSurface(arg0: boolean): any;
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+ module.exports = setDefaultMapSurface;
365
+
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+ function setDefaultExpandDisplayCards(arg0: boolean): any;
367
+ module.exports = setDefaultExpandDisplayCards;
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+
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+ function setTransparentModalsOnMouseOut(arg0: boolean): any;
370
+ module.exports = setTransparentModalsOnMouseOut;
371
+
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+ function setEnableRefineAfterMod(arg0: boolean): any;
373
+ module.exports = setEnableRefineAfterMod;
374
+
375
+ function addMolecule(arg0: _moorhen.Molecule): any;
376
+ module.exports = addMolecule;
377
+
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+ function removeMolecule(arg0: _moorhen.Molecule): any;
379
+ module.exports = removeMolecule;
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+
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+ function emptyMolecules(): any;
382
+ module.exports = emptyMolecules;
383
+
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+ function addMoleculeList(arg0: _moorhen.Molecule[]): any;
385
+ module.exports = addMoleculeList;
386
+
387
+ function setContourWheelSensitivityFactor(arg0: number): any;
388
+ module.exports = setContourWheelSensitivityFactor;
389
+
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+ function setZoomWheelSensitivityFactor(arg0: number): any;
391
+ module.exports = setZoomWheelSensitivityFactor;
392
+
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+ function setMouseSensitivity(arg0: number): any;
394
+ module.exports = setMouseSensitivity;
395
+
396
+ function setShowShortcutToast(arg0: boolean): any;
397
+ module.exports = setShowShortcutToast;
398
+
399
+ function setShortcutOnHoveredAtom(arg0: boolean): any;
400
+ module.exports = setShortcutOnHoveredAtom;
401
+
402
+ function setShortCuts(arg0: string): any;
403
+ module.exports = setShortCuts;
404
+
405
+ function setShowScoresToast(arg0: boolean): any;
406
+ module.exports = setShowScoresToast;
407
+
408
+ function addMapUpdatingScore(arg0: _moorhen.Map): any;
409
+ module.exports = addMapUpdatingScore;
410
+
411
+ function removeMapUpdatingScore(arg0: _moorhen.Map): any;
412
+ module.exports = removeMapUpdatingScore;
413
+
414
+ function overwriteMapUpdatingScores(arg0: _moorhen.Map[]): any;
415
+ module.exports = overwriteMapUpdatingScores;
416
+
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+ function addMap(arg0: _moorhen.Map): any;
418
+ module.exports = addMap;
419
+
420
+ function removeMap(arg0: _moorhen.Map): any;
421
+ module.exports = removeMap;
422
+
423
+ function emptyMaps(): any;
424
+ module.exports = emptyMaps;
425
+
426
+ function addMapList(arg0: _moorhen.Map[]): any;
427
+ module.exports = addMapList;
428
+ }