tests: add all necessary files for m7g tutorial

durrantlab · May 22, 2024 · a79e1f3 · a79e1f3
1 parent 4f8553e
commit a79e1f3
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Showing 6 changed files with 20 additions and 19 deletions.
diff --git a/tests/conftest.py b/tests/conftest.py
@@ -22,8 +22,9 @@ def tmp_dir():
 def path_m7g_paths():
     paths = {
         "topo": os.path.join(TEST_DIR, "files/m7g/mol.prmtop"),
-        "ref_pdb": os.path.join(TEST_DIR, "files/m7g/equil_frame_last.pdb"),
-        "traj": os.path.join(TEST_DIR, "files/m7g/equil_frames.nc"),
+        "ref_pdb": os.path.join(TEST_DIR, "files/m7g/mol.pdb"),
+        "traj": os.path.join(TEST_DIR, "files/m7g/mol.nc"),
+        "restart": os.path.join(TEST_DIR, "files/m7g/mol.rst"),
     }
     return paths
 

diff --git a/tests/files/m7g/equil_frames.nc b/tests/files/m7g/equil_frames.nc
diff --git a/tests/files/m7g/mol.nc b/tests/files/m7g/mol.nc
diff --git a/tests/files/m7g/equil_frame_last.pdb → tests/files/m7g/mol.pdb b/tests/files/m7g/equil_frame_last.pdb → tests/files/m7g/mol.pdb
diff --git a/tests/files/m7g/mol.rst b/tests/files/m7g/mol.rst
diff --git a/tests/test_traj_compute.py b/tests/test_traj_compute.py
@@ -75,10 +75,10 @@ def test_traj_data_m7g(path_m7g_paths, m7g_config, tmp_dir):
         np.array(
             [
                 1.1303496360778809,
-                1.1373416185379028,
-                1.0807933807373047,
-                0.9600823521614075,
-                0.8374161720275879,
+                1.0551434755325317,
+                1.0171629190444946,
+                0.9678191542625427,
+                0.0002885486464947462,
             ]
         ),
         np.array(m7g_config.data.aux.backbone_rmsd.values),
@@ -87,10 +87,10 @@ def test_traj_data_m7g(path_m7g_paths, m7g_config, tmp_dir):
         np.array(
             [
                 0.16315789473684206,
-                0.28441127694859036,
-                0.2343059239610964,
-                0.22831858407079642,
-                0.24537037037037035,
+                0.2139737991266376,
+                0.25634517766497467,
+                0.26182432432432434,
+                0.0,
             ]
         ),
         np.array(m7g_config.data.aux.pocket_jd.values),
@@ -99,10 +99,10 @@ def test_traj_data_m7g(path_m7g_paths, m7g_config, tmp_dir):
         np.array(
             [
                 1.5243936777114868,
-                1.889655351638794,
-                2.2993032932281494,
-                1.395134687423706,
-                1.8448500633239746,
+                1.9039777517318726,
+                1.5977983474731445,
+                2.2219390869140625,
+                0.0003747374867089093,
             ]
         ),
         np.array(m7g_config.data.aux.pocket_rmsd.values),
@@ -111,15 +111,15 @@ def test_traj_data_m7g(path_m7g_paths, m7g_config, tmp_dir):
         np.array(
             [
                 3.1923352274061543,
-                3.1152869440628796,
-                3.1127554945582774,
-                3.10684407247731,
-                3.051189269768271,
+                3.12051673064247,
+                3.127790000499829,
+                3.05571329907486,
+                3.2499845795814117,
             ]
         ),
         np.array(m7g_config.data.aux.pocket_rog.values),
     )
     assert np.allclose(
-        np.array([129.625, 126.25, 117.875, 121.5, 109.125]),
+        np.array([129.625, 123.25, 126.25, 124.625, 129.0]),
         np.array(m7g_config.data.aux.pocket_volume.values),
     )