Fix for #40.

Since custom datasets can have custom split names, the code no longer
assumes to know the split names when correcting 1GJJ_1_A.

sidechainnet/utils/manual_adjustment.py

@@ -68,31 +68,37 @@ def _repair_1GJJ_1_A(datadict):
     """
     # Locate positions in data arrays
     found_splits_indices = []
-    for split in scn.DATA_SPLITS:
-        for idx, cur_id in enumerate(datadict[split]["ids"]):
-            if cur_id == '1GJJ_1_A':
+    for split in datadict.keys():
+        try:
+            ids = datadict[split]["ids"]
+        except:
+            continue
+        for idx, cur_id in enumerate(ids):
+            if '1GJJ_1_A' in cur_id:
                 found_splits_indices.append((split, idx))
 
     # Carefully split into two entries containing the appropriate data ranges
     for split, idx in found_splits_indices:
         for key in datadict[split].keys():
             if key == 'res':
-                datadict[split][key].append(datadict[split][key][idx])
+                datadict[split][key].insert(idx + 1, datadict[split][key][idx])
             elif key == 'ids':
-                datadict[split][key].append(datadict[split][key][idx] + "2")
-                datadict[split][key][idx] = datadict[split][key][idx] + "1"
+                original_id = str(datadict[split][key][idx])
+                datadict[split][key].insert(idx + 1, original_id + "2")
+                datadict[split][key][idx] = original_id + "1"
             elif key == 'ums':
-                datadict[split][key].append(" ".join(
-                    datadict[split][key][idx].split()[110:153]))
-                datadict[split][key][idx] = " ".join(
-                    datadict[split][key][idx].split()[0:50])
+                res_list = datadict[split][key][idx].split()
+                datadict[split][key].insert(idx + 1, " ".join(res_list[110:153]))
+                datadict[split][key][idx] = " ".join(res_list[0:50])
             elif key == 'crd':
-                datadict[split][key].append(
-                    datadict[split][key][idx][110 * NUM_COORDS_PER_RES:153 *
-                                              NUM_COORDS_PER_RES])
-                datadict[split][key][idx] = datadict[split][key][idx][
-                    0 * NUM_COORDS_PER_RES:50 * NUM_COORDS_PER_RES]
+                original_crds = datadict[split][key][idx].copy()
+                datadict[split][key].insert(
+                    idx + 1,
+                    original_crds[110 * NUM_COORDS_PER_RES:153 * NUM_COORDS_PER_RES])
+                datadict[split][key][idx] = original_crds[0 * NUM_COORDS_PER_RES:50 *
+                                                          NUM_COORDS_PER_RES]
             else:
-                datadict[split][key].append(datadict[split][key][idx][110:153])
-                datadict[split][key][idx] = datadict[split][key][idx][0:50]
+                original_str = datadict[split][key][idx]
+                datadict[split][key].insert(idx + 1, original_str[110:153])
+                datadict[split][key][idx] = original_str[0:50]
     return datadict