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# $Id: testDiscreteValueVect.py 997 2009-02-25 06:12:43Z glandrum $
#
# Copyright (C) 2007,2008 Greg Landrum
#
# @@ All Rights Reserved @@
#
from rdkit import RDConfig
import os,sys,cPickle
import unittest
from rdkit import DataStructs as ds
class TestCase(unittest.TestCase):
def setUp(self) :
pass
def test1Discrete(self):
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
for i in range(15):
v1[2*i] = 1;
self.failUnless(len(v1) == 30)
self.failUnless(v1.GetTotalVal() == 15)
for i in range(len(v1)):
self.failUnless(v1[i] == (i+1)%2)
self.failUnlessRaises(ValueError, lambda : v1.__setitem__(5, 2))
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
for i in range(len(v1)):
v1[i] = i%4;
self.failUnless(len(v1) == 30)
for i in range(len(v1)):
self.failUnless(v1[i] == i%4)
self.failUnlessRaises(ValueError, lambda : v1.__setitem__(10, 6))
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 30)
for i in range(len(v1)):
v1[i] = i%16;
self.failUnless(len(v1) == 30)
self.failUnless(v1.GetTotalVal() == 211)
for i in range(len(v1)):
self.failUnless(v1[i] == i%16)
self.failUnlessRaises(ValueError, lambda : v1.__setitem__(10, 16))
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 32)
for i in range(len(v1)):
v1[i] = i%256;
self.failUnless(len(v1) == 32)
self.failUnless(v1.GetTotalVal() == 496)
for i in range(len(v1)):
self.failUnless(v1[i] == i%256)
self.failUnlessRaises(ValueError, lambda : v1.__setitem__(10, 256))
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 300)
for i in range(len(v1)):
v1[i] = i%300;
self.failUnless(len(v1) == 300)
self.failUnless(v1.GetTotalVal() == 44850)
self.failUnlessRaises(ValueError, lambda : v1.__setitem__(10, 65536))
def test2VectDistances(self):
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
for i in range(15):
v1[2*i] = 1
v2[2*i] = 1
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
for i in range(30):
if (i%3 == 0):
v2[i] = 1
else:
v2[i] = 0
self.failUnless(ds.ComputeL1Norm(v1, v2) == 15)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
for i in range(30):
v1[i] = i%4
v2[i] = (i+1)%4
self.failUnless(ds.ComputeL1Norm(v1, v2) == 44)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
for i in range(16):
v1[i] = i%16
v2[i] = i%5
self.failUnless(ds.ComputeL1Norm(v1, v2) == 90)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
v1[0] = 34
v1[1] = 167
v1[2] = 3
v1[3] = 56
v1[4] = 128
v2[0] = 14
v2[1] = 67
v2[2] = 103
v2[3] = 6
v2[4] = 228
self.failUnless(ds.ComputeL1Norm(v1, v2) == 370)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
v1[0] = 2345
v1[1] = 64578
v1[2] = 34
v2[0] = 1345
v2[1] = 54578
v2[2] = 10034
self.failUnless(ds.ComputeL1Norm(v1, v2) == 21000)
def test3Pickles(self):
#outF = file('dvvs.pkl','wb+')
inF = file(os.path.join(RDConfig.RDBaseDir,
'Code/DataStructs/Wrap/testData/dvvs.pkl'),'rb')
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
for i in range(15):
v1[2*i] = 1
v2 = cPickle.loads(cPickle.dumps(v1))
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
#cPickle.dump(v1,outF)
v2=cPickle.load(inF)
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
self.failUnless(v2.GetTotalVal()!=0)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
for i in range(30):
v1[i] = i%4
v2 = cPickle.loads(cPickle.dumps(v1))
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
#cPickle.dump(v1,outF)
v2=cPickle.load(inF)
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
self.failUnless(v2.GetTotalVal()!=0)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
for i in range(16):
v1[i] = i%16
v2 = cPickle.loads(cPickle.dumps(v1))
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
#cPickle.dump(v1,outF)
v2=cPickle.load(inF)
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
self.failUnless(v2.GetTotalVal()!=0)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
v1[0] = 34
v1[1] = 167
v1[2] = 3
v1[3] = 56
v1[4] = 128
v2 = cPickle.loads(cPickle.dumps(v1))
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
#cPickle.dump(v1,outF)
v2=cPickle.load(inF)
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
self.failUnless(v2.GetTotalVal()!=0)
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
v1[0] = 2345
v1[1] = 64578
v1[2] = 34
v2 = cPickle.loads(cPickle.dumps(v1))
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
#cPickle.dump(v1,outF)
v2=cPickle.load(inF)
self.failUnless(ds.ComputeL1Norm(v1, v2) == 0)
self.failUnless(v1.GetTotalVal()==v2.GetTotalVal())
self.failUnless(v2.GetTotalVal()!=0)
def test4DiscreteVectOps(self):
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 8)
for i in range(4):
v1[2*i] = 2
self.failUnless(v1.GetTotalVal()==8)
v2 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 8)
for i in range(4):
v2[2*i+1] = 2
v2[2*i] = 1
self.failUnless(v2.GetTotalVal()==12)
v3 = v1|v2
self.failUnless(len(v3)==len(v2))
self.failUnless(v3.GetTotalVal()==16)
v3 = v1&v2
self.failUnless(len(v3)==len(v2))
self.failUnless(v3.GetTotalVal()==4)
v4 = v1+v2
self.failUnless(len(v4)==len(v2))
self.failUnless(v4.GetTotalVal()==20)
v4 = v1-v2
self.failUnless(v4.GetTotalVal()==4)
v4 = v2-v1
self.failUnless(v4.GetTotalVal()==8)
v4 = v2
v4 -= v1
self.failUnless(v4.GetTotalVal()==8)
v4 -= v4
self.failUnless(v4.GetTotalVal()==0)
def testIterator(self):
"""
connected to sf.net issue 1719831:
http://sourceforge.net/tracker/index.php?func=detail&aid=1719831&group_id=160139&atid=814650
"""
v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
for i in range(15):
v1[2*i] = 1;
l1 = list(v1)
self.failUnless(len(l1)==len(v1))
for i,v in enumerate(v1):
self.failUnless(l1[i]==v)
self.failUnlessRaises(IndexError,lambda :v1[40])
if __name__ == '__main__':
unittest.main()
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