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Add resize MC move. #58

Merged
merged 23 commits into from
Jan 21, 2017
Merged

Add resize MC move. #58

merged 23 commits into from
Jan 21, 2017

Commits on Jan 18, 2017

  1. Add resize MC move. 

    This was implemented during a pair programming session with @Luthaf and
@g-bauer.
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  2. Changed d_min to rc_max

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  3. Changed lengths function of UnitCell to yield vector. Small changes a… 

    …ccording to revision.
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  4. Fixed bug which let to wrong (and possibly negative) deltas.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  5. Added NPT example for argon

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  6. Added test for MC NPT LJ argon. Not working yet.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  7. Added setup to MC propagator 

    small changes

added largest cutoff computation to setup routine

added TODO to skip com computation
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  8. Changed struct to contain new_system.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  9. Some changes to example

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  10. Added caching function for resize move. Changed sign in p_tail.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  11. Add check in setup to abort simulation when system CellShape is Infin… 

    …ite.
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  12. Add function that returns a new vector that is wrapped into the simul… 

    …ation cell.
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  13. Add function to wrap a molecule using its center-of-mass. Added warni… 

    …ng for com functions.
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  14. Fixed bug in virial and stress computation to account for molecules i… 

    …n the system.
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  15. Molecules are now wrapped when a move is accepted. Added comments to … 

    …make functions more transparent.
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  16. Added comments.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  17. Add restriction to the amplitude for translations in setup and update… 

    …_amplitude.
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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  18. Added example for TraPPE ethane in the NPT ensemble using MC.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  19. Small change to cache due to revision.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  20. Added example for SPCE water.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  21. Changes due to revision.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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  22. Cleaned up remaining code of removed functions.

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    g-bauer authored and Guillaume Fraux committed Jan 18, 2017
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Commits on Jan 21, 2017

  1. Changes due to review.

    @g-bauer
    g-bauer committed Jan 21, 2017
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