#!/source/python/IRIX-5.3/bin/python
import string, os, sys, re

# Plotsection: create a $plot section for outputting jaguar orbital
# amplitudes
# Copyright 2000, Richard P. Muller and William A. Goddard, III
# All rights reserved.

# Read the file
name = sys.argv[1]
file = open(name,'r')
pattern = re.compile('Input geometry')

r = []

while(1):
    line = file.readline()
    if not line: break
    
    if pattern.search(line):
        file.readline()
        file.readline()
        while(1):
            line = file.readline()
            if not line: break
            words = string.split(line)
            if len(words) < 4: break
            x = eval(words[1])
            y = eval(words[2])
            z = eval(words[3])
            r.append((x,y,z))

xmin = 999999
ymin = 999999
zmin = 999999
xmax = -999999
ymax = -999999
zmax = -999999


for ri in r:
    x,y,z = ri

    if x < xmin : xmin = x
    if y < ymin : ymin = y
    if z < zmin : zmin = z
    if x > xmax : xmax = x
    if y > ymax : ymax = y
    if z > zmax : zmax = z

# Now adjust for the fall-off of the orbitals:
xmin = xmin - 8
ymin = ymin - 8
zmin = zmin - 8
xmax = xmax + 8
ymax = ymax + 8
zmax = zmax + 8

extentx = xmax - xmin
extenty = ymax - ymin
extentz = zmax - zmin

nptsx = int(2.*extentx)
nptsy = int(2.*extenty)
nptsz = int(2.*extentz)

print '&plot'
print 'iorb1a = ?'
print 'iorb2a = ?'
print 'origin = %10.6f %10.6f %10.6f' % (xmin,ymin,zmin)
print 'extentx = %10.6f %10.6f %10.6f' % (extentx,0,0)
print 'extenty = %10.6f %10.6f %10.6f' % (0,extenty,0)
print 'extentz = %10.6f %10.6f %10.6f' % (0,0,extentz)
print 'npts = %6d %6d %6d ' % (nptsx,nptsy,nptsz)
print '&'