// draws MsMs .vert/.face surface with red/white/blue coloration
// mainly for testing
// Bob Hanson, 5:57 AM 12/26/2010

function writeXyzRn(fileroot) {
	if (!fileroot) fileroot = "jmol"
	var prev = {selected}.spacefill
	set defaultVDW babel
	spacefill
	var x = {selected}.label("%8.3x %8.3y %8.3z %4.2[spacefill] 1 [%n]%r.%a#%i")
	write var x @{fileroot + ".xyzrn"}
	{selected}.spacefill = prev
}

function drawMsMs(fileroot, doShowPoints) {

	draw $msp* delete
	draw $msf* delete
	var colors = ["red","white","blue"]

	var fname = fileroot + ".vert"
	var t = load(fname).lines
	print "vertices: " + fname
 	var nv = 0
	var len = t.length
	for (var i = 1; i <= len; i++) {
		var line = t[i]
		if (line[1] == "#" || line.length < 30) {
			print line
			continue
		}
		var x = 0.0 + line[1][10]
		var y = 0.0 + line[11][20]
		var z = 0.0 + line[21][30]
		var pt = point(x, y, z)
		nv++
		if (doShowPoints) {
			draw ID @{"msp" + nv} @pt 
		} else {
			draw ID @{"msp" + nv} @pt off 
		}
	}
	refresh
	var fname = fileroot + ".face"
	var t = load(fname).lines
	print "faces: " + fname
	var nf = 0
	var len = t.length
	for (var i = 1; i <= len; i++) {
		var line = t[i]
		var code = 0 + line[23]
		if (line[1] == "#" || code == 0) {
			print line
			continue
		}
		var a = "msp" + line[1][7].trim()
		var b = "msp" + line[8][14].trim()
		var c = "msp" + line[15][21].trim()
		var color = colors[code]
		nf++
		if (i % 100 == 0) {
//			print "" + i + ": " + 	line
			refresh
		}
		draw ID @{"msf" + nf} $@a $@b $@c color @color
	}
	print "done -- " + nv + " vertices and " + nf + " faces"
	
}

message writeXyzRn(fileroot) is loaded
message drawMsMs(fileroot,doShowPoints) is loaded