#! /usr/bin/python

import numpy

import math

import physcon as pc

from scipy import special

import comet

temp = numpy.arange(comet.Tkin,1e4,3e4)

temp = numpy.append(temp,1e4)

weight = [9.0, 9.0, 15.0, 15.0, 21.0, 21.0, 21.0]

transitions = [[1,0], [2,0], [3,1], [3,2], [4,2], [5,3], [5,4], [6,2], [6,5]]

# H2O-e collision rates (Xie & Mumma 1992)

linestrength = [1.5, 1.5, 1.5, .0,8333, 1.7441, 0.3003, 2.1809, 0.9225, 2.5434] # King et al 1947

#sigma = 8*math.pi/3/k**2*(2*jp+1)*d**2 * linestrength[transitions.index(i)]/(2*j+1)/(2*jp+1)*math.log((k+kp)/(k-kp))

#nu = sigma * numpy.sqrt(8*pc.k_B*numpy.array(temp)/math.pi/pc.m_e) # rate coefficients

# H2O-H2O collision rates for 100K

sigmah2o = numpy.array([2.924e-18,3.248e-18,2.162e-18,2.327e-18,2.627e-18,6.840e-19,2.204e-18,6.570e-19,2.322e-18]) # m2 (Zakharov et al. 2007)

Ch2o = 4.831e7*sigmah2o*math.sqrt(comet.TH2O) # [cm3 s-1] Buffa et al. 2000 (eq. 12)

# H2O-e collision rates (Zakharov et al. 2007) sec. 3.3

Aeins = numpy.array([ 3.458e-03, 5.593e-02, 2.564e-01, 3.058e-02, 5.048e-02, 2.634e-03, 1.648e-02, 3.318e-01, 2.288e-02]) # s-1

freq = 1e9*numpy.array([ 556.936, 1669.904, 2773.977, 1661.007, 1716.770, 1153.127, 1097.365, 3977.047, 1162.912 ]) # Hz

sigmaeij = 1e4*pc.m_e*pc.e**2*pc.c**3*Aeins/16/math.pi**2/pc.eps_0/pc.h**2/freq**4 # cm2

ve = 1e2*numpy.sqrt(8*pc.k_B*temp/math.pi/pc.m_e) # [cm s-1] averaged thermal speed

# approximate H2O-e collision rates value (Bensch & Bergin 2004)

Ce = 2.e-7 * numpy.ones(temp.size)

# create h2o.dat

print """!MOLECULE

Ortho H2O

!MOLECULAR WEIGHT

18.0

!NUMBER OF ENERGY LEVELS

7

!LEVEL + ENERGIES(cm^-1) + WEIGHT + J

1 23.794356 9.0 1_0_1

2 42.371741 9.0 1_1_0

3 79.496382 15.0 2_1_2

4 134.901638 15.0 2_2_1

5 136.761650 21.0 3_0_3

6 173.365803 21.0 3_1_2

7 212.156362 21.0 3_2_1

!NUMBER OF RADIATIVE TRANSITIONS

9

!TRANS + UP + LOW + EINSTEINA(s^-1) + FREQ(GHz) + E_u(K)

1 2 1 3.458e-03 556.936 26.7

2 3 1 5.593e-02 1669.904 80.2

3 4 2 2.564e-01 2773.977 159.9

4 4 3 3.058e-02 1661.007 159.9

5 5 3 5.048e-02 1716.770 162.5

6 6 4 2.634e-03 1153.127 215.2

7 6 5 1.648e-02 1097.365 215.2

8 7 3 3.318e-01 3977.047 271.0

9 7 6 2.288e-02 1162.912 271.0

!NUMBER OF COLL PARTNERS

2

! COLLISION PARTNER

2 oH2O - oH2O from Buffa et al. 2000

! NUMBER OF COLLISIONAL TRANSITIONS

9

! NUMBER OF COLLISION TEMPERATURES

1

! COLLISION TEMPERATURES

%.1f

! TRANS + UP + LOW + RATE COEFFS(cm^3 s^-1)""" % comet.Tkin

for i in transitions:

print "%d %d %d %.3e" % (transitions.index(i)+1, i[0]+1, i[1]+1, Ch2o[transitions.index(i)])

print """!COLLISIONS BETWEEN

3 H2O - electrons from Zakharov et al (2007)

!NUMBER OF COLL TRANS

%d

!NUMBER OF COLL TEMPS

%d

!COLL TEMPS""" % (freq.size, temp.size)

for i in temp:

print i,

print """

!TRANS + UP + LOW + COLLRATES(cm^3 s^-1)"""

# deexcitation coefficients (i->j)

for i in range(freq.size):

aij = pc.h*freq[i]/2./pc.k_B/temp

gigj = weight[transitions[i][0]]/weight[transitions[i][1]]

Ceij = ve*sigmaeij[i]*2.*aij*numpy.exp(aij)*special.k0(aij)

Ceji = ve*gigj*sigmaeij[i]*2.*aij*numpy.exp(-aij)*special.k0(aij)

print i+1, transitions[i][0]+1, transitions[i][1]+1,

for j in Ceij: print "%.3e"%j,

print

# print 2*i+2, transitions[i][1]+1, transitions[i][0]+1,

# for j in Ceji: print "%.3e"%j,

# print