diff --git a/package/MDAnalysis/analysis/align.py b/package/MDAnalysis/analysis/align.py index 69465ba2f8f..227752bd52a 100644 --- a/package/MDAnalysis/analysis/align.py +++ b/package/MDAnalysis/analysis/align.py @@ -242,7 +242,6 @@ def rotation_matrix(a, b, weights=None): rot = np.zeros(9, dtype=np.float64) rmsd = qcp.CalcRMSDRotationalMatrix(a.T, b.T, N, rot, weights) - logger.info("qcp: %d", rmsd) return np.matrix(rot.reshape(3, 3)), rmsd diff --git a/package/MDAnalysis/analysis/diffusionmap.py b/package/MDAnalysis/analysis/diffusionmap.py index e8eaa194a25..6dab1558620 100644 --- a/package/MDAnalysis/analysis/diffusionmap.py +++ b/package/MDAnalysis/analysis/diffusionmap.py @@ -182,7 +182,6 @@ def _prepare(self): self.rot = np.zeros(9) def _single_frame(self): - logger.info("_ts.frame {0}, numframes{1}".format(self._ts.frame, self.nframes)) traj_index = self._ts.frame i_ref = np.copy(self.u.trajectory[traj_index].positions-self.atoms.center_of_mass()) @@ -190,7 +189,7 @@ def _single_frame(self): for j in range(self.nframes-1, self._ts.frame-1, -1): j_ref = np.copy(self.u.trajectory[j].positions-self.atoms.center_of_mass()) self.rmsd_matrix[traj_index, j] = self.metric(i_ref.T.astype(np.float64),\ - j_ref.T.astype(np.float64), self.natoms, self.rot, self.weights) + j_ref.T.astype(np.float64), self.natoms, self.rot, None) def _conclude(self): self.rmsd_matrix = self.rmsd_matrix + self.rmsd_matrix.T - \ diff --git a/testsuite/MDAnalysisTests/analysis/test_diffusionmap.py b/testsuite/MDAnalysisTests/analysis/test_diffusionmap.py index 8242d5890e6..7bb98cb1a40 100644 --- a/testsuite/MDAnalysisTests/analysis/test_diffusionmap.py +++ b/testsuite/MDAnalysisTests/analysis/test_diffusionmap.py @@ -34,20 +34,21 @@ def __init__(self): #assert_almost_equal(self.ev[0,0], .095836037343022831) #faster u = MDAnalysis.Universe(PDB, XTC) - eg, ev = diffusionmap.diffusionmap(u, select = 'backbone', k = 5) - self.eg = eg - self.ev = ev + dmap = diffusionmap.DiffusionMap(u, select='backbone', k = 5) + dmap.run() + self.eigvals = dmap.eigenvalues + self.eigvects = dmap.eigenvectors def test_eg(self): - assert_equal(self.eg.shape, (10, )) - assert_almost_equal(self.eg[0], 1.0, decimal=5) - assert_almost_equal(self.eg[-1], 0.0142, decimal = 3) + assert_equal(self.eigvals.shape, (10, )) + assert_almost_equal(self.eigvals[0], 1.0, decimal=5) + assert_almost_equal(self.eigvals[-1], 0.0142, decimal = 3) def test_ev(self): - assert_equal(self.ev.shape, (10, 10)) - assert_almost_equal(self.ev[0, 0], -0.3019, decimal = 2) + assert_equal(self.eigvects.shape, (10, 10)) + assert_almost_equal(self.eigvects[0, 0], -0.3019, decimal = 2)