from __future__ import absolute_import, division, print_function
from cctbx.eltbx import xray_scattering
import sys
from six.moves import range
from six.moves import zip

# ITC 2006 Table 6.1.1.2. Spherical bonded hydrogen-atom scattering
# factors from Stewart, Davidson & Simpson (1965)
itc_tab_6112 = [
  (0.0000, 1.0000),
  (0.0215, 0.9924),
  (0.0429, 0.9704),
  (0.0644, 0.9352),
  (0.0859, 0.8892),
  (0.1073, 0.8350),
  (0.1288, 0.7752),
  (0.1503, 0.7125),
  (0.1718, 0.6492),
  (0.1932, 0.5871),
  (0.2147, 0.5277),
  (0.2576, 0.4201),
  (0.3006, 0.3301),
  (0.3435, 0.2573),
  (0.3864, 0.1998),
  (0.4294, 0.1552),
  (0.4723, 0.1208),
  (0.5153, 0.0945),
  (0.5582, 0.0744),
  (0.6011, 0.0592),
  (0.6441, 0.0474),
  (0.6870, 0.0383),
  (0.7300, 0.0311),
  (0.7729, 0.0254),
  (0.8158, 0.0208),
  (0.8588, 0.0171),
  (0.9017, 0.0140),
  (0.9447, 0.0116),
  (0.9876, 0.0096),
  (1.0305, 0.0080),
  (1.0735, 0.0066),
  (1.1164, 0.0056),
  (1.1593, 0.0047),
  (1.2023, 0.0040),
  (1.2452, 0.0035),
  (1.2882, 0.0031),
  (1.3311, 0.0027),
  (1.3740, 0.0025),
  (1.4170, 0.0022),
  (1.4599, 0.0020),
  (1.5029, 0.0018),
  (1.5458, 0.0016),
  (1.5887, 0.0015),
  (1.6317, 0.0013),
  (1.6746, 0.0011),
  (1.7176, 0.0010)]

class fit_input(object):
  def __init__(O):
    from scitbx.array_family import flex
    O.stols, O.data = [flex.double(vals) for vals in zip(*itc_tab_6112)]
    O.stols.append(6)
    O.data.append(0)
    O.sigmas = flex.double(O.data.size(), 0.00005)
    assert sorted(O.stols) == list(O.stols)

def run(args):
  assert len(args) == 0
  sds_it = xray_scattering.it1992("H").fetch()
  sds_wk = xray_scattering.wk1995("H").fetch()
  sds_ng = xray_scattering.n_gaussian_table_entry("H", 6).gaussian()
  iso_it = xray_scattering.it1992("Hiso").fetch()
  iso_wk = xray_scattering.wk1995("Hiso").fetch()
  iso_ng = xray_scattering.n_gaussian_table_entry("Hiso", 6).gaussian()
  print("@with g0")
  print('@ s0 legend "SDS ITC Tab 6.1.1.2"')
  for i,lbl in enumerate(["SDS IT", "SDS WK", "SDS NG",
                          "ISO IT", "ISO WK", "ISO NG"]):
    print('@ s%d legend "%s"' % (i+1, lbl))
  print("@ s0 symbol 1")
  print("@ s0 line linestyle 0")
  for x,y in itc_tab_6112:
    print(x, y)
  print("&")
  n_samples = 1000
  for g in [sds_it, sds_wk, sds_ng, iso_it, iso_wk, iso_ng]:
    for i_stol in range(n_samples+1):
      stol = 6 * i_stol / n_samples
      print(stol, g.at_stol(stol))
    print("&")

if (__name__ == "__main__"):
  run(args=sys.argv[1:])