from __future__ import division
import iotbx.phil
from mmtbx import polygon
from libtbx.test_utils import approx_equal
import libtbx, os

params1 = iotbx.phil.parse("""\
polygon {
  keys_to_show = *r_work *r_free *bond_rmsd *angle_rmsd *adp_mean_all
  filter
  {
    key = *high_resolution
    value_min = 2
    value_max = 2.5
  }
  filter
  {
    key = *number_of_atoms
    value_min = 0
    value_max = 50000
  }
}
""")

params2 = iotbx.phil.parse("""\
polygon {
  keys_to_show = *r_work *r_free *bond_rmsd *angle_rmsd *adp_mean_all
}
""")

params3 = iotbx.phil.parse("""\
polygon {
  keys_to_show = %s
}
""" % " ".join([ "*%s" % k for k in polygon.keys_to_show ]))

def example_1():
  # show selected characteristics, apply pre-defined filters
  pr, unused_definitions = polygon.master_params.fetch(sources = [params1],
    track_unused_definitions = True)
  polygon.polygon(params = pr.extract())

def example_2():
  #
  #pr, unused_definitions = polygon.master_params.fetch(sources = [params2],
  #  track_unused_definitions = True, d_min=1.0)
  polygon.polygon(d_min=1.0)

def example_3():
  # show selected characteristics, apply default selection
  # d_min comes from the structure that we are comparing against database
  pr, unused_definitions = polygon.master_params.fetch(sources = [params2],
    track_unused_definitions = True)
  polygon.polygon(params = pr.extract(),
                  d_min  = 2.0)

def test_all () :
  pr, unused_definitions = polygon.master_params.fetch(sources = [params3],
    track_unused_definitions = True)
  polygon.polygon(params = pr.extract())
  working_phil = polygon.master_params.fetch(source=pr)
  percentiles = polygon.get_statistics_percentiles(d_min=1.5,
    stats={ "clashscore" : 21, "r_work" : 0.174, "r_free" : 0.19 })
  # XXX This will change when the database is updated
  assert approx_equal(percentiles['clashscore'], 1.10791, 1.e-4)

if (__name__ == "__main__"):
  file_name = libtbx.env.find_in_repositories(
      relative_path = "chem_data/polygon_data/all_mvd.pickle",
      test = os.path.isfile)
  if(file_name is None):
    print "Skip POLYGON test: database file is not available."
  else:
    print "\nEXAMPLE 1:"
    example_1()
    print "\nEXAMPLE 2:"
    example_2()
    print "\nEXAMPLE 3:"
    example_3()
    print "\nALL STATS:"
    test_all()