# $Id$ # # Copyright (C) 2007,2008 Greg Landrum # # @@ All Rights Reserved @@ # import os import io import sys import unittest from rdkit import RDConfig #import pickle import pickle 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.assertTrue(len(v1) == 30) self.assertTrue(v1.GetTotalVal() == 15) for i in range(len(v1)): self.assertTrue(v1[i] == (i + 1) % 2) self.assertRaises(ValueError, lambda: v1.__setitem__(5, 2)) v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30) for i in range(len(v1)): v1[i] = i % 4 self.assertTrue(len(v1) == 30) for i in range(len(v1)): self.assertTrue(v1[i] == i % 4) self.assertRaises(ValueError, lambda: v1.__setitem__(10, 6)) v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 30) for i in range(len(v1)): v1[i] = i % 16 self.assertTrue(len(v1) == 30) self.assertTrue(v1.GetTotalVal() == 211) for i in range(len(v1)): self.assertTrue(v1[i] == i % 16) self.assertRaises(ValueError, lambda: v1.__setitem__(10, 16)) v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 32) for i in range(len(v1)): v1[i] = i % 256 self.assertTrue(len(v1) == 32) self.assertTrue(v1.GetTotalVal() == 496) for i in range(len(v1)): self.assertTrue(v1[i] == i % 256) self.assertRaises(ValueError, lambda: v1.__setitem__(10, 256)) v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 300) for i in range(len(v1)): v1[i] = i % 300 self.assertTrue(len(v1) == 300) self.assertTrue(v1.GetTotalVal() == 44850) self.assertRaises(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.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) for i in range(30): if (i % 3 == 0): v2[i] = 1 else: v2[i] = 0 self.assertTrue(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.assertTrue(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.assertTrue(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.assertTrue(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.assertTrue(ds.ComputeL1Norm(v1, v2) == 21000) def test3Pickles(self): #outF = file('dvvs.pkl','wb+') with open(os.path.join(RDConfig.RDBaseDir, 'Code/DataStructs/Wrap/testData/dvvs.pkl'), 'r') as inTF: buf = inTF.read().replace('\r\n', '\n').encode('utf-8') inTF.close() with io.BytesIO(buf) as inF: v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30) for i in range(15): v1[2 * i] = 1 v2 = pickle.loads(pickle.dumps(v1)) self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) # pickle.dump(v1,outF) v2 = pickle.load(inF, encoding='bytes') self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal()) self.assertTrue(v2.GetTotalVal() != 0) v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30) for i in range(30): v1[i] = i % 4 v2 = pickle.loads(pickle.dumps(v1)) self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) # pickle.dump(v1,outF) v2 = pickle.load(inF, encoding='bytes') self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal()) self.assertTrue(v2.GetTotalVal() != 0) v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16) for i in range(16): v1[i] = i % 16 v2 = pickle.loads(pickle.dumps(v1)) self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) # pickle.dump(v1,outF) v2 = pickle.load(inF, encoding='bytes') self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal()) self.assertTrue(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 = pickle.loads(pickle.dumps(v1)) self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) # pickle.dump(v1,outF) v2 = pickle.load(inF, encoding='bytes') self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal()) self.assertTrue(v2.GetTotalVal() != 0) v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3) v1[0] = 2345 v1[1] = 64578 v1[2] = 34 v2 = pickle.loads(pickle.dumps(v1)) self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) # pickle.dump(v1,outF) v2 = pickle.load(inF, encoding='bytes') self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0) self.assertTrue(v1.GetTotalVal() == v2.GetTotalVal()) self.assertTrue(v2.GetTotalVal() != 0) def test4DiscreteVectOps(self): v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 8) for i in range(4): v1[2 * i] = 2 self.assertTrue(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.assertTrue(v2.GetTotalVal() == 12) v3 = v1 | v2 self.assertTrue(len(v3) == len(v2)) self.assertTrue(v3.GetTotalVal() == 16) v3 = v1 & v2 self.assertTrue(len(v3) == len(v2)) self.assertTrue(v3.GetTotalVal() == 4) v4 = v1 + v2 self.assertTrue(len(v4) == len(v2)) self.assertTrue(v4.GetTotalVal() == 20) v4 = v1 - v2 self.assertTrue(v4.GetTotalVal() == 4) v4 = v2 - v1 self.assertTrue(v4.GetTotalVal() == 8) v4 = v2 v4 -= v1 self.assertTrue(v4.GetTotalVal() == 8) v4 -= v4 self.assertTrue(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.assertTrue(len(l1) == len(v1)) for i, v in enumerate(v1): self.assertTrue(l1[i] == v) self.assertRaises(IndexError, lambda: v1[40]) def test9ToNumpy(self): import numpy bv = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 32) bv[0] = 1 bv[1] = 4 bv[17] = 1 bv[23] = 8 bv[31] = 12 arr = numpy.zeros((3, ), 'i') ds.ConvertToNumpyArray(bv, arr) for i in range(len(bv)): self.assertEqual(bv[i], arr[i]) if __name__ == '__main__': unittest.main()