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Polymer generation does not obey minimum image convention #3483

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fweik opened this issue Feb 14, 2020 · 1 comment · Fixed by #3484
Closed

Polymer generation does not obey minimum image convention #3483

fweik opened this issue Feb 14, 2020 · 1 comment · Fixed by #3484
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Espresso 4.1.3

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fweik commented Feb 14, 2020

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@fweik fweik self-assigned this Feb 14, 2020
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fweik commented Feb 14, 2020

Also it compares its trial points to positions that have not been set, because is_valid_position always checks the complete positions array.

@fweik fweik mentioned this issue Feb 14, 2020
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@jngrad jngrad added this to the Espresso 4.1.3 milestone Feb 14, 2020
@kodiakhq kodiakhq bot closed this as completed in #3484 Feb 14, 2020
kodiakhq bot added a commit that referenced this issue Feb 14, 2020
@kodiakhq
Fix polymer generation (#3484)
9c2c70d 
Fixes #3483.

Description of changes:
 - Obey minimum image convention
 - To not falsely pre-populate all positions with the zero vector
 - Refactored generation loop to make it more redable
 - Check for constraint violations between starting positions
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Fix polymer generation
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@fweik @jngrad