diff --git a/package/MDAnalysis/coordinates/DLPoly.py b/package/MDAnalysis/coordinates/DLPoly.py index 71297f978f..92fbebc3b6 100644 --- a/package/MDAnalysis/coordinates/DLPoly.py +++ b/package/MDAnalysis/coordinates/DLPoly.py @@ -99,7 +99,7 @@ def _read_first_frame(self): if has_vels: velocities = np.array(velocities, dtype=np.float32) if has_forces: - forces = np.array(forces, dtype=np.float32) + forces = np.array(forces, dtype=np.float32) / 100 self.n_atoms = len(coords) if ids: diff --git a/package/MDAnalysis/coordinates/TRZ.py b/package/MDAnalysis/coordinates/TRZ.py index 82ada24e6a..b7c8086103 100644 --- a/package/MDAnalysis/coordinates/TRZ.py +++ b/package/MDAnalysis/coordinates/TRZ.py @@ -605,4 +605,4 @@ def close(self): if self.trzfile is None: return self.trzfile.close() - self.trzfile = None + self.trzfile = None \ No newline at end of file diff --git a/testsuite/MDAnalysisTests/coordinates/test_dlpoly.py b/testsuite/MDAnalysisTests/coordinates/test_dlpoly.py index 63d0a09464..524f6f8979 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_dlpoly.py +++ b/testsuite/MDAnalysisTests/coordinates/test_dlpoly.py @@ -70,8 +70,9 @@ def test_velocities(self, ts): ref = np.array([1.056610291, -1.218664448, 3.345828610]) assert_allclose(ts._velocities[0], ref) + # modified to original numbers / 100 def test_forces(self, ts): - ref = np.array([-1979.558687, 739.7961625, 1027.996603]) + ref = np.array([-19.79558687, 7.397961625, 10.27996603]) assert_allclose(ts._forces[0], ref) @@ -118,8 +119,9 @@ def test_vel(self, u): ref = np.array([2.637614561, 0.5778767520e-01, -1.704765568]) assert_allclose(u.atoms[2].velocity, ref) + # modified to original numbers / 100 def test_for(self, u): - ref = np.array([150.3309776, -812.6932914, 1429.413120]) + ref = np.array([1.503309776, -8.126932914, 14.29413120]) assert_allclose(u.atoms[2].force, ref) def test_number(self, u):