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src/b/i/biskit-2.4/Biskit/PDBCleaner.py   biskit(Download)
        self.m = self.c.process()
 
        self.assertAlmostEqual( self.m.mass(), 34029.0115499993, 7 )
 
    def test_DNACleaning( self ):
        self.dna = self.c.process(amber=True)
 
        self.assertAlmostEqual( self.dna.mass(), 26953.26, 1 )
 
 

src/b/i/biskit-2.4/Biskit/Statistics/ROCalyzer_2.py   biskit(Download)
        self.avg = N.average( N.array( rand ), axis=0 )
 
        self.assertAlmostEqual( a.area(self.avg), 0.5, 1 )
 
        p1 = a.isnoise( self.score, n_samples=1000 )
            print "mannwithney P: ", p2
 
        self.assertAlmostEqual( p1, 0.0, 3 )
        self.assertAlmostEqual( p2, 0.0, 3 )
 
        self.perfect = zip( perfect_x, perfect_y )
 
        self.assertAlmostEqual( a.area( self.perfect ), 0.5, 5 )
 
 

src/b/i/biskit-2.4/Biskit/Statistics/ROCalyzer.py   biskit(Download)
        self.avg = N.average( N.array( rand ), axis=0 )
 
        self.assertAlmostEqual( a.area(self.avg), 0.5, 1 )
 
        p1 = a.isnoise( self.score, n_samples=500 )
            print "mannwithney P: ", p2
 
        self.assertAlmostEqual( p1, 0.0, 3 )
        self.assertAlmostEqual( p2, 0.0, 3 )
 
        self.perfect = zip( perfect_x, perfect_y )
 
        self.assertAlmostEqual( a.area( self.perfect ), 0.5, 5 )
 
    def test_threshold(self):
    def test_pfisher( self ):
        """Statistics.ROCalyzer.pfisher test"""
        p = pfisher( [0.046, .072, .0005, .999, 0.198, .944, .0015, 0.0075,
                      .0625, .003, .0014, .0005, .238, .988])
        self.assertAlmostEqual( p, 3.2675687582319262e-10, 5 )

src/b/i/biskit-2.4/Biskit/PDBModel.py   biskit(Download)
        self._m.removeRes(['TIP3', 'HOH'])
        self.assertEqual( len(self._m), 1968)
        self.assertAlmostEqual( self._m.mass(), 21325.90004, 3 )
        if self.local: print "removeRes: ", time.clock() - t
 
        m2 = m2.sort( sort )
 
        self.assertAlmostEqual( N.sum( m2.centerOfMass() ),  23.1032009125,2)
 
 

src/b/i/biskit-2.4/Biskit/atomCharger.py   biskit(Download)
        ac.charge( self.m2 )
 
        self.assertAlmostEqual( N.sum(self.m1['partial_charge']), -6, 2 )
        self.assertAlmostEqual( N.sum(self.m2['partial_charge']), -4, 2 )
        self.assert_(N.all(self.m1['partial_charge'] != 0),'unmatched atoms 1')
        ac.charge( self.m3 )
 
        self.assertAlmostEqual( N.sum(self.m3['partial_charge']),-8.21, 2)
 
 

src/b/i/biskit-2.4/Biskit/AmberEntropist.py   biskit(Download)
        self.r = self.a.run()
        self.assertEqual( int(self.r['S_total']), 398 )
        self.assertAlmostEqual( self.r['mass'], 3254, 0 )
        self.assertAlmostEqual( self.r['S_vibes'], 298, 0 )
        self.assertEqual( int(self.r['S_rot']), 50 )

src/b/i/biskit-2.4/Biskit/delphi.py   biskit(Download)
 
        for k, v in expect.items():
            self.assertAlmostEqual( expect[k], self.r[k], -1 )
 
        self.assert_(os.path.exists( self.fmap ), 'Potential map not found' )

src/b/i/biskit-2.4/Biskit/Dock/ContactMaster.py   biskit(Download)
                self.p.show()
 
            self.assertAlmostEqual(N.sum(self.cl_cont.valuesOf('fnac_10')),
                                   0.50811038550663579, 5 )
 

src/b/i/biskit-2.4/Biskit/mathUtils.py   biskit(Download)
        self.t = eulerRotation( self.a[0][0], self.a[0][1], self.a[0][2]  )
 
        self.assertAlmostEqual( N.sum( SD(self.a) ), self.EXPECT )
 
    def test_area(self):
        """mathUtils.area test"""
        self.c = zip( N.arange(0,1.01,0.1), N.arange(0,1.01,0.1) )
        self.area = area( self.c )
        self.assertAlmostEqual( self.area, 0.5, 7 )

src/b/i/biskit-2.4/Biskit/PDBDope.py   biskit(Download)
        self.d.addDelphi( scale=1.2 )
 
        self.assertAlmostEqual( self.M['delphi']['scharge'], 0.95, 1 )
 
 

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