__init__.py

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import os.path
from _ost_mol_alg import *
from ost.mol.alg.superpose import *
import ost.mol.alg.trajectory_analysis
import ost.mol.alg.structure_analysis
import ost.mol.alg.helix_kinks

# Fills a list of reference clashing distances from a file (requires a path to the file)
def FillClashingDistancesFromFile(filename,default_clashing_distance,default_tolerance):
  fh=open(filename,'r')
  lines=fh.readlines()
  fh.close()
  return FillClashingDistances(lines,default_clashing_distance,default_tolerance)

# Fills a list of bond stereo-chemical statistics from a file (requires a path to the file)
def FillBondStereoChemicalParamsFromFile(filename):
  fh=open(filename,'r')
  lines=fh.readlines()
  fh.close()
  return FillBondStereoChemicalParams("Bond",lines)

# Fills a list of angle stereo-chemical statistics from a file (requires a path to the file)
def FillAngleStereoChemicalParamsFromFile(filename):
  fh=open(filename,'r')
  lines=fh.readlines()
  fh.close()
  return FillAngleStereoChemicalParams("Angle",lines)

# Returns the default list of reference clashing distances (from the default OpenStructure parameter file)
def DefaultClashingDistances():
  shared_path=ost.GetSharedDataPath() 
  filename=os.path.join(shared_path,'stereo_chemical_props.txt')
  fh=open(filename,'r')
  lines=fh.readlines()
  fh.close()
  return FillClashingDistances(lines,1.5,0.0)

# Returns the default list of bond stereo-chemical statistics (from the default OpenStructure parameter file)
def DefaultBondStereoChemicalParams():
  shared_path=ost.GetSharedDataPath() 
  filename=os.path.join(shared_path,'stereo_chemical_props.txt')
  fh=open(filename,'r')
  lines=fh.readlines()
  fh.close()
  return FillStereoChemicalParams("Bond",lines)

# Returns the default list of angle stereo-chemical statistics (from the default OpenStructure parameter file)
def DefaultAngleStereoChemicalParams():
  shared_path=ost.GetSharedDataPath() 
  filename=os.path.join(shared_path,'stereo_chemical_props.txt')
  fh=open(filename,'r')
  lines=fh.readlines()
  fh.close()
  return FillStereoChemicalParams("Angle",lines)