react-ngl
Version:
React wrapper for ngl
40 lines (39 loc) • 1.85 kB
TypeScript
/**
* @file Structure Utils
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @private
*/
import Structure from '../structure/structure';
import ResidueProxy from '../proxy/residue-proxy';
export declare function reorderAtoms(structure: Structure): void;
export interface SecStruct {
helices: [string, number, string, string, number, string, number][];
sheets: [string, number, string, string, number, string][];
}
export declare function assignSecondaryStructure(structure: Structure, secStruct: SecStruct): void;
export declare const calculateSecondaryStructure: (structure: Structure) => void;
export declare function getChainname(index: number): string;
export declare function calculateChainnames(structure: Structure, useExistingBonds?: boolean): void;
export declare function calculateBonds(structure: Structure): void;
export interface ResidueBonds {
atomIndices1: number[];
atomIndices2: number[];
bondOrders: number[];
}
export declare function calculateResidueBonds(r: ResidueProxy): {
atomIndices1: number[];
atomIndices2: number[];
bondOrders: number[];
};
export declare function calculateAtomBondMap(structure: Structure): number[][];
export declare function calculateBondsWithin(structure: Structure, onlyAddRung?: boolean): void;
export declare function calculateBondsBetween(structure: Structure, onlyAddBackbone?: boolean, useExistingBonds?: boolean): void;
export declare function buildUnitcellAssembly(structure: Structure): void;
export declare function guessElement(atomName: string): string;
/**
* Assigns ResidueType bonds.
* @param {Structure} structure - the structure object
* @return {undefined}
*/
export declare function assignResidueTypeBonds(structure: Structure): void;
export declare function concatStructures(name: string, ...structures: Structure[]): Structure;