String spaceY = getSpace(10, df.format(a.getY())); String spaceZ = getSpace(10, df.format(a.getZ())); String spaceEle = getSpace(4, a.getElement().toString()); atomList.append(spaceX+df.format(a.getX())+spaceY+df.format(a.getY())+spaceZ+df.format(a.getZ())+" "+a.getElement().toString()+spaceEle+"0 0 0 0 0 0 0 0 0 0 0 0\n"); for(Bond b: a.getBonds()){ Atom otherAtom = b.getOther(a);
String eString = e.toString().toUpperCase();
atom.getTempFactor(), atom.getElement().toString(), atom.getCharge()); addBonds(atom, atomsInGroup, allAtoms);
String eString = e.toString().toUpperCase(); if ( e.equals(Element.R)) { eString = "X";