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Only reconstruct SOMD1 system when ghost atom mods are enabled.
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src/somd2/runner/_base.py

Lines changed: 6 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -100,8 +100,12 @@ def __init__(self, system, config):
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raise IOError(msg)
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# If we're not using SOMD1 compatibility, then reconstruct the original
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# perturbable system.
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if not self._config.somd1_compatibility:
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# perturbable system. We only need to do this if applying modifications
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# to ghost atom bonded terms.
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if (
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not self._config.somd1_compatibility
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and self._config.ghost_modifications
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):
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from .._utils._somd1 import reconstruct_system
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self._system = reconstruct_system(self._system)

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