Throw on box change #2031
Merged
Throw on box change #2031
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
Some test cases might still contain a check for the constraint feature. E.g. constraint_shape_based.py |
|
Ready for review. |
KaiSzuttor
reviewed
Jul 13, 2018
src/core/constraints/Constraints.hpp
Outdated
| void on_boxl_change() const { | ||
| if (not this->empty()) { | ||
| throw std::runtime_error("The box size can not be changed because there " | ||
| "are active constraints. " + |
There was a problem hiding this comment.
Can you please change the order of the strings, we get a nicer error message then.
Codecov Report
@@ Coverage Diff @@
## python #2031 +/- ##
========================================
Coverage ? 63%
========================================
Files ? 443
Lines ? 28239
Branches ? 0
========================================
Hits ? 17791
Misses ? 10448
Partials ? 0
Continue to review full report at Codecov.
|
kodiakhq bot
added a commit
that referenced
this pull request
Aug 25, 2023
Description of changes: - Resizing the box now throws a runtime error if there are constraints present, since constraint preconditions might no longer be fulfilled (e.g. a wall constraint might end up outside the box boundaries when the box shrinks) - This feature was originally introduced in ESPResSo 4.0.0 (#2031), but never actually worked because the PR accidentally removed the event function call during merge conflict resolution
jngrad
pushed a commit
to jngrad/espresso
that referenced
this pull request
Dec 5, 2023
Description of changes: - Resizing the box now throws a runtime error if there are constraints present, since constraint preconditions might no longer be fulfilled (e.g. a wall constraint might end up outside the box boundaries when the box shrinks) - This feature was originally introduced in ESPResSo 4.0.0 (espressomd#2031), but never actually worked because the PR accidentally removed the event function call during merge conflict resolution
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Preliminary throw an error if the box size is changed with active constraints,
this does not work properly with all shapes and can have some non-intuiitive
side effects. Also removed CONSTRAINT feature and moved constraints out
of the short range loop.