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Description of the error
Normally, the Pair Distribution Function works fine, but it seems to fail at least for one trajectory I tried.
Describe the expected result
PDF should always work.
Describe the actual result
For a DL_POLY water trajectory (TIP4P), it failed instantly with the error:
File "MDANSE/Framework/Jobs/DistanceHistogram.py", line 184, in run_step
van_hove.van_hove_distinct(
File "Extensions/van_hove.pyx", line 110, in MDANSE.Extensions.van_hove.van_hove_distinct
IndexError: Out of bounds on buffer access (axis 0)
Suggested fix
Most likely the problem is caused by dummy atoms in the system.
Additional details
I could get the correct result by removing the dummy atoms using TrajectoryEditor.
Excluding the dummy atoms using AtomSelection was not enough.
The text was updated successfully, but these errors were encountered:
Description of the error
Normally, the Pair Distribution Function works fine, but it seems to fail at least for one trajectory I tried.
Describe the expected result
PDF should always work.
Describe the actual result
For a DL_POLY water trajectory (TIP4P), it failed instantly with the error:
Suggested fix
Most likely the problem is caused by dummy atoms in the system.
Additional details
I could get the correct result by removing the dummy atoms using TrajectoryEditor.
Excluding the dummy atoms using AtomSelection was not enough.
The text was updated successfully, but these errors were encountered: