#!/usr/local/bin/perl -w

# j2nu v. 6 Apr 96, Dave Schweisguth <dcs@proton.chem.yale.edu>
# Calculates %N, Pavg, v0-v4 from 3J12
# Input is a list of 3J12, one per line

$pn = 9;		# Pseudorotation angle at 100 %N
$ps = 162;		# Pseudorotation angle at   0 %N
$tm = 37;		# Pucker amplitude
$pi = 3.1416;

while (<>) {
    $n = 114.9 - 14.5 * $_;
    $p = ($n/100) * $pn + (1 - ($n/100)) * $ps;
    foreach $i (0 .. 4) {
	$v[$i] = $tm * cos($p * $pi / 180 + 4 * $pi * ($i - 2) / 5);
    }
    write;
}

format STDOUT_TOP =
J	%N	Pavg	v0	v1	v2	v3	v4
.

format STDOUT =
@#.##	@##.#	@##.#	@##.#	@##.#	@##.#	@##.#	@##.#
$_,	$n,	$p,	$v[0],	$v[1],	$v[2],	$v[3],	$v[4]
.