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import re
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import numpy as np
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- from scipy .io import netcdf
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+ from scipy .io import netcdf_file
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from dpdata .amber .mask import pick_by_amber_mask
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from dpdata .unit import EnergyConversion
@@ -77,7 +77,7 @@ def read_amber_traj(
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for ii in use_element_symbols :
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amber_types [ii ] = symbols [atomic_number [ii ]]
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- with netcdf . netcdf_file (nc_file , "r" ) as f :
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+ with netcdf_file (nc_file , "r" ) as f :
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coords = np .array (f .variables ["coordinates" ][:])
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cell_lengths = np .array (f .variables ["cell_lengths" ][:])
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cell_angles = np .array (f .variables ["cell_angles" ][:])
@@ -92,7 +92,7 @@ def read_amber_traj(
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raise RuntimeError ("Unsupported cells" )
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if labeled :
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- with netcdf . netcdf_file (mdfrc_file , "r" ) as f :
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+ with netcdf_file (mdfrc_file , "r" ) as f :
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forces = np .array (f .variables ["forces" ][:])
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# load energy from mden_file or mdout_file
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