diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py index 44bda643a1d6451110cb4140762716dbf2fe94ac..e9e597d726f5d921fb6938f12a13a221610b16b8 100644 --- a/modules/io/pymod/__init__.py +++ b/modules/io/pymod/__init__.py @@ -481,7 +481,6 @@ def _PDBize(biounit, asu, seqres=None, min_polymer_size=10, a_pos_wrong = a_b move_to_origin = None if a_pos_wrong: - print "IN" start = pdb_bu.bounds.min move_to_origin = geom.Mat4(1,0,0,(-999 - start[0]), 0,1,0,(-999 - start[1]), diff --git a/modules/io/tests/test_io_mmcif.py b/modules/io/tests/test_io_mmcif.py index 94eb063301b5e56f697c7d67f43452c023b38f56..ba3eb6b63e008060e267f3fd8cb97ed838ac5b33 100644 --- a/modules/io/tests/test_io_mmcif.py +++ b/modules/io/tests/test_io_mmcif.py @@ -165,6 +165,21 @@ class TestMMCifInfo(unittest.TestCase): self.assertEquals(len(pdb_seqres_ent.GetChainList()[9].GetResidueList()), 414) + def test_mmcifinfo_biounit_pdbize_transformation(self): + ent, seqres, info = io.LoadMMCIF("testfiles/mmcif/3hqv.cif.gz", + seqres=True, + info=True) + pdb_ent, t = info.GetBioUnits()[0].PDBize(ent, transformation=True) + self.assertAlmostEquals(pdb_ent.GetCenterOfAtoms()[0], -915.759, 3) + self.assertAlmostEquals(pdb_ent.GetCenterOfAtoms()[1], -952.345, 2) + self.assertAlmostEquals(pdb_ent.GetCenterOfAtoms()[2], 3221.75, 2) + self.assertEquals(geom.Equal(t, + geom.Mat4(1,0,0,-920.462, + 0,1,0,-966.654, + 0,0,1,1703, + 0,0,0,1), + epsilon=0.01), True) + def test_mmcifinfo_structdetails(self): d = io.MMCifInfoStructDetails() diff --git a/modules/io/tests/testfiles/mmcif/3hqv.cif.gz b/modules/io/tests/testfiles/mmcif/3hqv.cif.gz new file mode 100644 index 0000000000000000000000000000000000000000..c7f6bcf78e4eef0b9b0e3f27b203263a2f7c56a7 Binary files /dev/null and b/modules/io/tests/testfiles/mmcif/3hqv.cif.gz differ