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fix bug of loading coord when data has only one frame #239

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Merged
amcadmus merged 1 commit into from
Jul 21, 2020
Merged

fix bug of loading coord when data has only one frame #239

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6 changes: 6 additions & 0 deletions source/train/Data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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 :
Expand Down Expand Up @@ -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
Expand Down