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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 | 6x 6x 4x 6x 2x 2x 2x 6x | import { bondTable } from "./bondTable"; //attempts to infer atomic element from an atom name export function atomNameToElem(name, nothetero) { var elem = name.replace(/ /g, ""); if(elem.length > 0 && elem[0] == 'H' && elem != 'Hg' && elem != 'He' && elem != 'Hf' && elem != 'Hs' && elem != 'Ho') { elem = 'H'; //workaround weird hydrogen names from MD, note mercury must use lowercase } if(elem.length > 1) { elem = elem[0].toUpperCase() + elem.substr(1).toLowerCase(); if(typeof(bondTable[elem]) === 'undefined') { //not a known element, probably should just use first letter elem = elem[0]; } else IEif(nothetero) { if(elem == 'Ca') { //alpha carbon, not calcium elem = 'C'; } else Iif(elem == 'Cd') { elem = 'C'; } } } return elem; }; |