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https://github.com/rdkit/rdkit.git
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238 lines
6.9 KiB
Python
238 lines
6.9 KiB
Python
# $Id$
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#
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# Copyright (C) 2007,2008 Greg Landrum
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#
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# @@ All Rights Reserved @@
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#
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from rdkit import RDConfig
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import os,sys,cPickle
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import unittest
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from rdkit import DataStructs as ds
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class TestCase(unittest.TestCase):
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def setUp(self) :
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pass
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def test1Discrete(self):
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
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for i in range(15):
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v1[2*i] = 1;
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self.failUnless(len(v1) == 30)
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self.failUnless(v1.GetTotalVal() == 15)
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for i in range(len(v1)):
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self.failUnless(v1[i] == (i+1)%2)
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self.failUnlessRaises(ValueError, lambda : v1.__setitem__(5, 2))
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
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for i in range(len(v1)):
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v1[i] = i%4;
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self.failUnless(len(v1) == 30)
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for i in range(len(v1)):
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self.failUnless(v1[i] == i%4)
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self.failUnlessRaises(ValueError, lambda : v1.__setitem__(10, 6))
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 30)
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for i in range(len(v1)):
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v1[i] = i%16;
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self.failUnless(len(v1) == 30)
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self.failUnless(v1.GetTotalVal() == 211)
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for i in range(len(v1)):
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self.failUnless(v1[i] == i%16)
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self.failUnlessRaises(ValueError, lambda : v1.__setitem__(10, 16))
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 32)
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for i in range(len(v1)):
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v1[i] = i%256;
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self.failUnless(len(v1) == 32)
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self.failUnless(v1.GetTotalVal() == 496)
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for i in range(len(v1)):
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self.failUnless(v1[i] == i%256)
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self.failUnlessRaises(ValueError, lambda : v1.__setitem__(10, 256))
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 300)
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for i in range(len(v1)):
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v1[i] = i%300;
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self.failUnless(len(v1) == 300)
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self.failUnless(v1.GetTotalVal() == 44850)
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self.failUnlessRaises(ValueError, lambda : v1.__setitem__(10, 65536))
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def test2VectDistances(self):
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
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v2 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
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for i in range(15):
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v1[2*i] = 1
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v2[2*i] = 1
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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for i in range(30):
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if (i%3 == 0):
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v2[i] = 1
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else:
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v2[i] = 0
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 15)
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
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v2 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
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for i in range(30):
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v1[i] = i%4
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v2[i] = (i+1)%4
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 44)
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
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v2 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
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for i in range(16):
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v1[i] = i%16
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v2[i] = i%5
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 90)
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
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v2 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
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v1[0] = 34
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v1[1] = 167
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v1[2] = 3
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v1[3] = 56
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v1[4] = 128
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v2[0] = 14
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v2[1] = 67
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v2[2] = 103
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v2[3] = 6
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v2[4] = 228
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 370)
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
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v2 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
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v1[0] = 2345
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v1[1] = 64578
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v1[2] = 34
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v2[0] = 1345
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v2[1] = 54578
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v2[2] = 10034
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 21000)
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def test3Pickles(self):
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#outF = file('dvvs.pkl','wb+')
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inF = file(os.path.join(RDConfig.RDBaseDir,
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'Code/DataStructs/Wrap/testData/dvvs.pkl'),'rb')
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
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for i in range(15):
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v1[2*i] = 1
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v2 = cPickle.loads(cPickle.dumps(v1))
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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#cPickle.dump(v1,outF)
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v2=cPickle.load(inF)
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
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self.failUnless(v2.GetTotalVal()!=0)
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
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for i in range(30):
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v1[i] = i%4
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v2 = cPickle.loads(cPickle.dumps(v1))
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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#cPickle.dump(v1,outF)
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v2=cPickle.load(inF)
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
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self.failUnless(v2.GetTotalVal()!=0)
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
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for i in range(16):
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v1[i] = i%16
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v2 = cPickle.loads(cPickle.dumps(v1))
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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#cPickle.dump(v1,outF)
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v2=cPickle.load(inF)
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
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self.failUnless(v2.GetTotalVal()!=0)
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
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v1[0] = 34
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v1[1] = 167
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v1[2] = 3
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v1[3] = 56
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v1[4] = 128
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v2 = cPickle.loads(cPickle.dumps(v1))
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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#cPickle.dump(v1,outF)
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v2=cPickle.load(inF)
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
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self.failUnless(v2.GetTotalVal()!=0)
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
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v1[0] = 2345
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v1[1] = 64578
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v1[2] = 34
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v2 = cPickle.loads(cPickle.dumps(v1))
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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#cPickle.dump(v1,outF)
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v2=cPickle.load(inF)
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self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
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self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
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self.failUnless(v2.GetTotalVal()!=0)
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def test4DiscreteVectOps(self):
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 8)
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for i in range(4):
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v1[2*i] = 2
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self.failUnless(v1.GetTotalVal()==8)
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v2 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 8)
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for i in range(4):
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v2[2*i+1] = 2
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v2[2*i] = 1
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self.failUnless(v2.GetTotalVal()==12)
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v3 = v1|v2
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self.failUnless(len(v3)==len(v2))
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self.failUnless(v3.GetTotalVal()==16)
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v3 = v1&v2
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self.failUnless(len(v3)==len(v2))
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self.failUnless(v3.GetTotalVal()==4)
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v4 = v1+v2
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self.failUnless(len(v4)==len(v2))
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self.failUnless(v4.GetTotalVal()==20)
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v4 = v1-v2
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self.failUnless(v4.GetTotalVal()==4)
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v4 = v2-v1
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self.failUnless(v4.GetTotalVal()==8)
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v4 = v2
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v4 -= v1
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self.failUnless(v4.GetTotalVal()==8)
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v4 -= v4
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self.failUnless(v4.GetTotalVal()==0)
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def testIterator(self):
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"""
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connected to sf.net issue 1719831:
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http://sourceforge.net/tracker/index.php?func=detail&aid=1719831&group_id=160139&atid=814650
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"""
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v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
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for i in range(15):
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v1[2*i] = 1;
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l1 = list(v1)
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self.failUnless(len(l1)==len(v1))
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for i,v in enumerate(v1):
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self.failUnless(l1[i]==v)
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self.failUnlessRaises(IndexError,lambda :v1[40])
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if __name__ == '__main__':
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unittest.main()
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