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# testRealValueVect.py
#
# 14.04.2014 by David Hahn, hahnda6
from __future__ import print_function, unicode_literals
from rdkit import RDConfig
import os, sys, pickle
import unittest
from rdkit import DataStructs as ds
class TestCase(unittest.TestCase):
def setUp(self):
pass
def test1Real(self):
v1 = ds.RealValueVect(30)
for i in range(30):
v1[i] = i / 10.0
self.assertTrue(len(v1) == 30)
self.assertAlmostEqual(v1.GetTotalVal(), 43.5)
for i in range(len(v1)):
self.assertAlmostEqual(v1[i], 0.1 * i)
def test2RealVectDistances(self):
v1 = ds.RealValueVect(30)
v2 = ds.RealValueVect(30)
for i in range(15):
v1[2 * i] = 1.3
v2[2 * i] = 1.3
self.assertAlmostEqual(ds.ComputeL1Norm(v1, v2), 0)
for i in range(30):
if (i % 3 == 0):
v2[i] = 1.3
else:
v2[i] = 0
self.assertAlmostEqual(ds.ComputeL1Norm(v1, v2), 19.5)
def test3Pickles(self):
#outF = file('../testData/rvvs.pkl','wb+')
with open(os.path.join(RDConfig.RDBaseDir, 'Code/DataStructs/Wrap/testData/rvvs.pkl'),
'rb') as inF:
v1 = ds.RealValueVect(30)
for i in range(15):
v1[2 * i] = 1.3
v2 = pickle.loads(pickle.dumps(v1))
self.assertAlmostEqual(ds.ComputeL1Norm(v1, v2), 0)
#pickle.dump(v1,outF)
v2 = pickle.load(inF, encoding='bytes')
self.assertAlmostEqual(ds.ComputeL1Norm(v1, v2), 0)
self.assertAlmostEqual(v1.GetTotalVal(), v2.GetTotalVal())
self.assertTrue(v2.GetTotalVal() != 0)
#outF.close()
def test4RealVectOps(self):
v1 = ds.RealValueVect(8)
for i in range(4):
v1[2 * i] = 2.1
self.assertAlmostEqual(v1.GetTotalVal(), 8.4)
v2 = ds.RealValueVect(8)
for i in range(4):
v2[2 * i + 1] = 2.1
v2[2 * i] = 1.1
self.assertAlmostEqual(v2.GetTotalVal(), 12.8)
v3 = v1 | v2
self.assertTrue(len(v3) == len(v2))
self.assertAlmostEqual(v3.GetTotalVal(), 16.8)
v3 = v1 & v2
self.assertTrue(len(v3) == len(v2))
self.assertAlmostEqual(v3.GetTotalVal(), 4.4)
v4 = v1 + v2
self.assertTrue(len(v4) == len(v2))
self.assertAlmostEqual(v4.GetTotalVal(), 21.2)
v4 = v1 - v2
self.assertAlmostEqual(v4.GetTotalVal(), -4.4)
v4 = v2 - v1
self.assertAlmostEqual(v4.GetTotalVal(), 4.4)
v4 = v2
v4 -= v1
self.assertAlmostEqual(v4.GetTotalVal(), 4.4)
v4 -= v4
self.assertAlmostEqual(v4.GetTotalVal(), 0)
def testIterator(self):
v1 = ds.RealValueVect(30)
for i in range(15):
v1[2 * i] = 1.1
l1 = list(v1)
self.assertTrue(len(l1) == len(v1))
for i, v in enumerate(v1):
self.assertAlmostEqual(l1[i], v)
with self.assertRaises(IndexError):
v1[40]
def test9ToNumpy(self):
import numpy
bv = ds.RealValueVect(32)
bv[0] = 1.1
bv[1] = 4.4
bv[17] = 1.2
bv[23] = 8.3
bv[31] = 12.2
arr = numpy.zeros((32, ), numpy.double)
ds.ConvertToNumpyArray(bv, arr)
for i in range(len(bv)):
self.assertAlmostEqual(bv[i], arr[i])
if __name__ == '__main__':
unittest.main()
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