rdkit/Python/ML/Data/UnitTestMLData.py

#
#  Copyright (C) 2001  greg Landrum
#

""" unit testing code for MLData sets

"""
import unittest
import cPickle
from ML.Data import MLData,DataUtils
import RDConfig
    

class TestCase(unittest.TestCase):
  def setUp(self):
    #print '\n%s: '%self.shortDescription(),
    pass

  def setUpQuantLoad(self):
    self.d = DataUtils.BuildQuantDataSet(RDConfig.RDCodeDir+'/ML/Data/test_data/test.qdat')
  def setUpGeneralLoad(self):
    self.d = DataUtils.BuildDataSet(RDConfig.RDCodeDir+'/ML/Data/test_data/test.dat')

  def testQuantLoad(self):
    " testing QuantDataSet load"
    ok = 1
    try:
      self.d = DataUtils.BuildQuantDataSet(RDConfig.RDCodeDir+'/ML/Data/test_data/test.qdat')
    except:
      ok = 0
    assert ok,'BuildQuantDataSet failed'

  def testQuantProps(self):
    " testing QuantDataSet Properties"
    self.setUpQuantLoad()
    assert self.d.GetNPts()==5,'nPts wrong'
    assert self.d.GetNVars()==4,'nVars wrong'
    assert self.d.GetNResults()==1,'nResults wrong'
    assert self.d.GetVarNames()==['foo1','foo2','foo3','foo4','res'],'varNames wrong'
    assert self.d.GetPtNames()==['p1','p2','p3','p4','p5'],'ptNames wrong'
    assert self.d.GetNPossibleVals()==[3, 3, 2, 2, 2],'nPossible Wrong'
    assert self.d.GetQuantBounds()==[[], [], [], [], []],'quantBounds Wrong'
    assert self.d.GetResults()==[0, 0, 1, 1, 1],'GetResults wrong'
    assert self.d.GetAllData()[1]==[0, 0, 0, 1, 0],'GetAllData wrong'
    assert self.d.GetInputData()[3]==[2, 1, 0, 0],'GetInputData wrong'
    assert self.d.GetNamedData()[2]==['p3', 1, 0, 0, 0, 1],'GetNamedData wrong'

  def testQuantPickle(self):
    " testing QuantDataSet pickling "
    self.setUpQuantLoad()
    DataUtils.WritePickledData(RDConfig.RDCodeDir+'/ML/Data/test_data/testquant.qdat.pkl',self.d)
    f = open(RDConfig.RDCodeDir+'/ML/Data/test_data/testquant.qdat.pkl','rb')
    vNames = cPickle.load(f)
    qBounds = cPickle.load(f)
    ptNames = cPickle.load(f)
    examples = cPickle.load(f)
    d = MLData.MLQuantDataSet(examples,varNames=vNames,qBounds=qBounds,ptNames=ptNames)
    assert self.d.GetNPts()==d.GetNPts(),'nPts wrong'
    assert self.d.GetNVars()==d.GetNVars(),'nVars wrong'
    assert self.d.GetNResults()==d.GetNResults(),'nResults wrong'
    assert self.d.GetVarNames()==d.GetVarNames(),'varNames wrong'
    assert self.d.GetPtNames()==d.GetPtNames(),'ptNames wrong'
    assert self.d.GetNPossibleVals()==d.GetNPossibleVals(),'nPossible Wrong'
    assert self.d.GetQuantBounds()==d.GetQuantBounds(),'quantBounds Wrong'
    assert self.d.GetResults()==d.GetResults(),'GetResults wrong'
    assert self.d.GetAllData()[1]==d.GetAllData()[1],'GetAllData wrong'
    assert self.d.GetInputData()[3]==d.GetInputData()[3],'GetInputData wrong'
    assert self.d.GetNamedData()[2]==d.GetNamedData()[2],'GetNamedData wrong'

  def testGeneralLoad(self):
    " testing DataSet load"
    ok = 1
    try:
      self.d = DataUtils.BuildDataSet(RDConfig.RDCodeDir+'/ML/Data/test_data/test.dat')
    except:
      ok = 0
    assert ok,'BuildDataSet failed'
  def testGeneralProps(self):
    " testing DataSet properties"
    self.setUpGeneralLoad()
    assert self.d.GetNPts()==5,'nPts wrong'
    assert self.d.GetNVars()==4,'nVars wrong'
    assert self.d.GetNResults()==1,'nResults wrong'
    assert self.d.GetVarNames()==['foo1','foo2','foo3','foo4','res'],'varNames wrong'
    assert self.d.GetPtNames()==['p1','p2','p3','p4','p5'],'ptNames wrong'
    assert self.d.GetNPossibleVals()==[0, 6, 0, 0, 3],'nPossible Wrong'
    assert self.d.GetQuantBounds()==[[], [], [], [], [2,4]],'quantBounds Wrong'
    assert self.d.GetResults()==[1.1, 2.1, 3.1, 4.1, 5.1],'GetResults wrong'
    assert self.d.GetAllData()[1]==['foo', 2, 1.0, 1, 2.1],'GetAllData wrong'
    assert self.d.GetInputData()[4]==['foo', 5, 1.1, 1],'GetInputData wrong'
    assert self.d.GetNamedData()[3]==['p4', 'foo', 4, 1.0, 1, 4.1],'GetNamedData wrong'
    assert self.d[1]==['p2','foo', 2, 1.0, 1, 2.1]
    assert self.d[3]==['p4', 'foo', 4, 1.0, 1, 4.1]
    self.d[3]=self.d[1]
    assert self.d[3]==['p2','foo', 2, 1.0, 1, 2.1]
    

  def testGeneralPickle(self):
    " testing DataSet pickling"
    self.setUpGeneralLoad()
    DataUtils.WritePickledData(RDConfig.RDCodeDir+'/ML/Data/test_data/testgeneral.dat.pkl',self.d)
    f = open(RDConfig.RDCodeDir+'/ML/Data/test_data/testgeneral.dat.pkl','rb')
    vNames = cPickle.load(f)
    qBounds = cPickle.load(f)
    ptNames = cPickle.load(f)
    examples = cPickle.load(f)
    d = MLData.MLDataSet(examples,varNames=vNames,qBounds=qBounds,ptNames=ptNames)
    assert self.d.GetNPts()==d.GetNPts(),'nPts wrong'
    assert self.d.GetNVars()==d.GetNVars(),'nVars wrong'
    assert self.d.GetNResults()==d.GetNResults(),'nResults wrong'
    assert self.d.GetVarNames()==d.GetVarNames(),'varNames wrong'
    assert self.d.GetPtNames()==d.GetPtNames(),'ptNames wrong'
    assert self.d.GetNPossibleVals()==d.GetNPossibleVals(),'nPossible Wrong'
    assert self.d.GetQuantBounds()==d.GetQuantBounds(),'quantBounds Wrong'
    assert self.d.GetResults()==d.GetResults(),'GetResults wrong'
    assert self.d.GetAllData()[1]==d.GetAllData()[1],'GetAllData wrong'
    assert self.d.GetInputData()[3]==d.GetInputData()[3],'GetInputData wrong'
    assert self.d.GetNamedData()[2]==d.GetNamedData()[2],'GetNamedData wrong'
    

if __name__ == '__main__':
  unittest.main()