util.ts

/**
 * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
 *
 * @author Alexander Rose <alexander.rose@weirdbyte.de>
 */

import { TokenBuilder, Tokens } from 'mol-io/reader/common/text/tokenizer';

export function guessElementSymbolTokens(tokens: Tokens, str: string, start: number, end: number) {
    let s = start, e = end - 1

    // trim spaces and numbers
    let c = str.charCodeAt(s)
    while ((c === 32 || (c >= 48 && c <= 57)) && s <= e) c = str.charCodeAt(++s)
    c = str.charCodeAt(e)
    while ((c === 32 || (c >= 48 && c <= 57)) && e >= s) c = str.charCodeAt(--e)

    ++e

    if (s === e) return TokenBuilder.add(tokens, s, e) // empty
    if (s + 1 === e) return TokenBuilder.add(tokens, s, e) // one char

    c = str.charCodeAt(s)

    if (s + 2 === e) { // two chars
        const c2 = str.charCodeAt(s + 1)
        if (
            ((c === 78 || c === 110) && (c2 === 65 || c2 ===  97)) || // NA na Na nA
            ((c === 67 || c ===  99) && (c2 === 76 || c2 === 108)) || // CL
            ((c === 70 || c === 102) && (c2 === 69 || c2 === 101))    // FE
        ) return TokenBuilder.add(tokens, s, s + 2)
    }

    if (
        c === 67 || c ===  99 || // C c
        c === 72 || c === 104 || // H h
        c === 78 || c === 110 || // N n
        c === 79 || c === 111 || // O o
        c === 80 || c === 112 || // P p
        c === 83 || c === 115    // S s
    ) return TokenBuilder.add(tokens, s, s + 1)

    TokenBuilder.add(tokens, s, s) // no reasonable guess, add empty token
}

export function guessElementSymbolString(str: string) {
    // trim spaces and numbers, convert to upper case
    str = str.trim().toUpperCase()
    const l = str.length

    if (l === 0) return str // empty
    if (l === 1) return str // one char

    if (l === 2) { // two chars
        if (str === 'NA' || str === 'CL' || str === 'FE') return str
    }

    const c = str[0]
    if (c === 'C' || c === 'H' || c === 'N' || c === 'O' || c === 'P' || c === 'S') return c

    return '' // no reasonable guess, return empty string
}