Merge pull request #239 from amcadmus/devel

fix bug of loading coord when data has only one frame

Author: amcadmus

source/train/Data.py

@@ -97,6 +97,8 @@ def check_batch_size (self, batch_size) :
                 tmpe = np.load(os.path.join(ii, "coord.npy")).astype(global_ener_float_precision)
             else:
                 tmpe = np.load(os.path.join(ii, "coord.npy")).astype(global_np_float_precision)
+            if tmpe.ndim == 1:
+                tmpe = tmpe.reshape([1,-1])            
             if tmpe.shape[0] < batch_size :
                 return ii, tmpe.shape[0]
         return None
@@ -106,6 +108,8 @@ def check_test_size (self, test_size) :
             tmpe = np.load(os.path.join(self.test_dir, "coord.npy")).astype(global_ener_float_precision)
         else:
             tmpe = np.load(os.path.join(self.test_dir, "coord.npy")).astype(global_np_float_precision)            
+        if tmpe.ndim == 1:
+            tmpe = tmpe.reshape([1,-1])            
         if tmpe.shape[0] < test_size :
             return self.test_dir, tmpe.shape[0]
         else :
@@ -271,6 +275,8 @@ def _load_set(self, set_name) :
             coord = np.load(path).astype(global_ener_float_precision)
         else:
             coord = np.load(path).astype(global_np_float_precision)            
+        if coord.ndim == 1:
+            coord = coord.reshape([1,-1])
         nframes = coord.shape[0]
         assert(coord.shape[1] == self.data_dict['coord']['ndof'] * self.natoms)
         # load keys