// BH 2024.03.28 creates the list of space groups and all their operators for insertion into sg_all.xls // this is the starting point for creating sg_all.txt and x = spacegroup("all") types = {"all":[1, 230]} issues = []; found = ""; for (name in types) { lat = types[name] nsg = 0; a = "" for (var sg in x) { print sg.jmolId + " " + sg.ita; key = ";" + sg.jmolId + ";" if (found.find(key) || sg.jmolId.find("*") > 0) { //|| sg.ita < lat[1] || sg.ita > lat[2]) { print "dup " + sg.jmolId issues += [sg.jmolId + " " + sg.ita + " " + sg.itaIndex] continue } nsg++; found += key; var s = sg.jmolId.split(":") var post = (s.length == 1 ? "" : ":" + s[2]) var pre = "\n\"" + s[1].format("%03s")+post + "\"\t\"" var list = sg.operationsXYZ var n = sg.operationCount for (var i = 1; i <= n; i++){ a += pre + list[i] + "\"" } } write var a @{"c:/temp/sg_"+name} print issues print "" + nsg + " " + issues.length }