#! /usr/bin/python -t 
# _*_ coding: iso-8859-1 _*_
# Last edited on 2013-02-19 23:51:19 by stolfilocal

PROG_NAME = __file__[len(__file__)-3]
PROG_DESC = "Outputs an SVG 'roadkill' diagram for said molecule"
PROG_VERS = "1.0"

PROG_COPYRIGHT = "Copyright © 2010-02-15 by the State University of Campinas (UNICAMP)"

import sys
import os
import re
import math; from math import sqrt,sin,cos,pi
sys.path[1:0] = [ '.', '..', sys.path[0] + '/../lib', os.path.expandvars('${STOLFIHOME}/lib') ]
# sys.stderr.write(re.sub('[,]', ',\n', "%s: path = %r\n" % (PROG_NAME, sys.path)));
import rn
import mformula; from mformula import MFormula 
import mformula_oxocarbon; from mformula_oxocarbon import build_formula_COO_1neg;
import mformula_svg; from mformula_svg import MFormula_SVG
import mformula_args;
import argparser

PROG_HELP = \
  PROG_NAME + " \\\n" \
  + argparser.help_info_HELP + " \\\n" \
  "    > {FIGURE}.svg"

PROG_INFO = \
  "NAME\n" \
  "  " + PROG_NAME + " - " + PROG_DESC + ".\n" \
  "\n" \
  "DESCRIPTION\n" \
  "  " + PROG_HELP + ".\n" \
  "\n" \
  "DOCUMENTATION OPTIONS\n" \
  + argparser.help_info_INFO + "\n" \
  "\n" \
  "AUTHOR\n" \
  "  Created 2010-02-15 by Jorge Stolfi, IC-UNICAMP.\n" \
  "\n" \
  "MODIFICATION HISTORY\n" \
  "  2010-02-15 by J. Stolfi, IC-UNICAMP: created.\n" \
  "\n" \
  "WARRANTY\n" \
  "  " + argparser.help_info_NO_WARRANTY + "\n" \
  "\n" \
  "RIGHTS\n" \
  "  " + PROG_COPYRIGHT + ".\n" \
  "\n" \
  "  " + argparser.help_info_STANDARD_RIGHTS

style = mformula_args.parse(None); 
  

def build_formula() :
  
  fm = MFormula(style);
  c30 = cos(30*pi/180);
  s30 = sin(30*pi/180);
  
  av = 1.0;                 # Valence of bond from C to OO.
  ab = fm.bond_length(av);  # Relative length of bond from C to OO.
 
  eq = -1.0;                # Mean charge of terminal peroxo O.
  ev = 1.0;                 # Valence of O-O bond.
  eb = fm.bond_length(ev);  # Relative length of O-O bond.
 
  # Atom centers:
  p0 = [0,0];                            # Carbon.
  
  p1 = rn.add(p0, rn.scale(ab, [-1, 00]));
  
  p2 = rn.add(p1, rn.scale(eb,  [-s30, -c30]));
  
  fg = build_formula_COO_1neg(style,120);
  k0 = fm.add_subformula(fg, 0, 0, p0);
  
  k1 = fm.add_atom("O", p1,  0,1);
  k2 = fm.add_atom("O", p2, -1,1);
  if (style == 'S') :
    # Add the "-" symbol next to the {k2} oxygen:
    p2q = rn.add(p2, rn.scale(0.5*eb,  [-s30, -c30]));
    k2q = fm.add_atom("+", p2q, -1,1);
  
  fm.add_bond(k0,k1,av);
  fm.add_bond(k1,k2,ev);
  
  return fm;
    
fm = build_formula();

svg = MFormula_SVG(fm,0);
svg.standard_elem_style_1();
svg.output_figure();