Disable box length reset when particles are present #4901
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Also veto box change before the box length update to avoid leaving the system in an undefined state.
jngrad
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Apr 8, 2024
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| m_instance->veto_boxl_change(); | ||
| m_instance->box_geo->set_length(new_value); | ||
| m_instance->on_boxl_change(); |
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Note to reviewers: there are long-term plans to replace this clumsy veto/on_change mechanism by a proper message-passing interface (#4762).
reinaual
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Apr 9, 2024
jngrad
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Apr 25, 2024
Fixes espressomd#4834 Description of changes: - Resizing the box via `system.box_l = new_box_l` now throws a runtime error if there are particles present, because particle position folding cannot be guaranteed to be correct; use `system.change_volume_and_rescale_particles()` instead, which properly rescales particle positions.
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Fixes #4834
Description of changes:
system.box_l = new_box_lnow throws a runtime error if there are particles present, because particle position folding cannot be guaranteed to be correct; usesystem.change_volume_and_rescale_particles()instead, which properly rescales particle positions.