diff --git a/modules/mol/base/tests/CMakeLists.txt b/modules/mol/base/tests/CMakeLists.txt index 1aa275c1adca3bbc7afed1f34b4b3518fcfa6593..0f756cd3c159d204d93c4653e513be0599ca5ac8 100644 --- a/modules/mol/base/tests/CMakeLists.txt +++ b/modules/mol/base/tests/CMakeLists.txt @@ -17,7 +17,7 @@ set(OST_MOL_BASE_UNIT_TESTS ) if (USE_NUMPY) - set(OST_MOST_BASE_UNIT_TESTS "${OST_MOST_BASE_UNIT_TESTS}" test_numpy.py) + list(APPEND OST_MOL_BASE_UNIT_TESTS test_numpy.py) endif (USE_NUMPY) ost_unittest(MODULE mol SOURCES "${OST_MOL_BASE_UNIT_TESTS}") diff --git a/modules/mol/base/tests/test_numpy.py b/modules/mol/base/tests/test_numpy.py index 217ed89dd7adb6380b6fea22719e49f310b2c2cb..27061a234cc96d72ceaeec28ffad6ab18ca44d0a 100644 --- a/modules/mol/base/tests/test_numpy.py +++ b/modules/mol/base/tests/test_numpy.py @@ -5,6 +5,7 @@ if __name__== '__main__': sys.path.insert(0,"../../../../stage/lib/openstructure/") import ost +from ost import geom, mol if ost.WITH_NUMPY: has_numpy=True @@ -16,10 +17,10 @@ else: has_numpy=False def v2v(v): - return ost.geom.Vec3(float(v[0]),float(v[1]),float(v[2])) + return geom.Vec3(float(v[0]),float(v[1]),float(v[2])) def dd(v1,v2): - return ost.geom.Distance(v1,v2)<1e-8 + return geom.Distance(v1,v2)<1e-8 class TestNumpy(unittest.TestCase): def setUp(self): @@ -28,46 +29,46 @@ class TestNumpy(unittest.TestCase): def test_(self): if not has_numpy: return - entity=ost.mol.CreateEntity() + entity=mol.CreateEntity() ed=entity.EditXCS() ch=ed.InsertChain("X") re=ed.AppendResidue(ch,"ALA") - a0=ed.InsertAtom(re,"A",ost.geom.Vec3(0,0,0)) + a0=ed.InsertAtom(re,"A",geom.Vec3(0,0,0)) self.assertEqual(a0.GetIndex(),0) - a1=ed.InsertAtom(re,"B",ost.geom.Vec3(1,0,0)) + a1=ed.InsertAtom(re,"B",geom.Vec3(1,0,0)) self.assertEqual(a1.GetIndex(),1) - a2=ed.InsertAtom(re,"C",ost.geom.Vec3(2,0,0)) + a2=ed.InsertAtom(re,"C",geom.Vec3(2,0,0)) self.assertEqual(a2.GetIndex(),2) - a3=ed.InsertAtom(re,"D",ost.geom.Vec3(3,0,0)) + a3=ed.InsertAtom(re,"D",geom.Vec3(3,0,0)) self.assertEqual(a3.GetIndex(),3) - self.assertTrue(dd(a0.pos,ost.geom.Vec3(0,0,0))) - self.assertTrue(dd(a1.pos,ost.geom.Vec3(1,0,0))) - self.assertTrue(dd(a2.pos,ost.geom.Vec3(2,0,0))) - self.assertTrue(dd(a3.pos,ost.geom.Vec3(3,0,0))) + self.assertTrue(dd(a0.pos,geom.Vec3(0,0,0))) + self.assertTrue(dd(a1.pos,geom.Vec3(1,0,0))) + self.assertTrue(dd(a2.pos,geom.Vec3(2,0,0))) + self.assertTrue(dd(a3.pos,geom.Vec3(3,0,0))) ed.SetAtomTransformedPos(entity.GetAtomList(), numpy.array([[0,1,0],[0,2,0],[0,3,0],[0,4,0]], dtype=numpy.float32)) - self.assertTrue(dd(a0.pos,ost.geom.Vec3(0,1,0))) - self.assertTrue(dd(a1.pos,ost.geom.Vec3(0,2,0))) - self.assertTrue(dd(a2.pos,ost.geom.Vec3(0,3,0))) - self.assertTrue(dd(a3.pos,ost.geom.Vec3(0,4,0))) + self.assertTrue(dd(a0.pos,geom.Vec3(0,1,0))) + self.assertTrue(dd(a1.pos,geom.Vec3(0,2,0))) + self.assertTrue(dd(a2.pos,geom.Vec3(0,3,0))) + self.assertTrue(dd(a3.pos,geom.Vec3(0,4,0))) na=entity.positions - self.assertTrue(dd(v2v(na[0]),ost.geom.Vec3(0,1,0))) - self.assertTrue(dd(v2v(na[1]),ost.geom.Vec3(0,2,0))) - self.assertTrue(dd(v2v(na[2]),ost.geom.Vec3(0,3,0))) - self.assertTrue(dd(v2v(na[3]),ost.geom.Vec3(0,4,0))) + self.assertTrue(dd(v2v(na[0]),geom.Vec3(0,1,0))) + self.assertTrue(dd(v2v(na[1]),geom.Vec3(0,2,0))) + self.assertTrue(dd(v2v(na[2]),geom.Vec3(0,3,0))) + self.assertTrue(dd(v2v(na[3]),geom.Vec3(0,4,0))) ed.SetAtomTransformedPos([3,99,2], numpy.array([[0,0,-3],[-1,-1,-1],[0,0,-2]], dtype=numpy.float32)) - self.assertTrue(dd(a0.pos,ost.geom.Vec3(0,1,0))) - self.assertTrue(dd(a1.pos,ost.geom.Vec3(0,2,0))) - self.assertTrue(dd(a2.pos,ost.geom.Vec3(0,0,-2))) - self.assertTrue(dd(a3.pos,ost.geom.Vec3(0,0,-3))) + self.assertTrue(dd(a0.pos,geom.Vec3(0,1,0))) + self.assertTrue(dd(a1.pos,geom.Vec3(0,2,0))) + self.assertTrue(dd(a2.pos,geom.Vec3(0,0,-2))) + self.assertTrue(dd(a3.pos,geom.Vec3(0,0,-3))) if __name__== '__main__': unittest.main()