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Add patchy pair potential

Open cbkerr opened this issue 3 years ago • 20 comments

Description

Clean and publish code to simulate patchy particles, including janus particles, based on that used in Phase behavior of Janus colloids determined by sedimentation equilibrium.

Using templates, the code can "modulate" any isotropic pair potential by an "envelope" that is created based on an angle dependence factor.

TODOS remaining

  • [x] Add support for patches not aligned with particle orientation.
  • [x] Add tests in a new file
  • [x] Check casting, line 112 of GeneralEnvelope.h
  • [x] Confirm a negative sign relating to dot products, line 78 of JanusFactor.h
  • [x] Confirm math in PairModulator.h, line 218
  • [x] Add type_shapes in aniso.py.

Motivation and context

How has this been tested?

I wrote expressions in Mathematica and had it do the math to check the values used in the potential. That notebook will be attached to this PR.

Old nomenclature lookup table

Use this to translate when comparing old and new versions of the code.

Kind of Entity in Old Plugin in New Code
thing created from template JanusDirectionalEvaluator JanusEnvelope
Header file EvaluatorPairIsoModulated.h PairModulator.h
template typename isoEval pairEvaluator
variable iParam (“isotropic”) pairParam
variable iP (for “isotropic parameter”), _iP pairP, _pairP
template typename dirEval directionalEnvelope
variable ? dParam envelopeParam
variable dP, _dP envelP, _envelP
protected variable iEv (“isotropic (pair) evaluator”) pairEval
protected variable dEv (“directional (pair) evaluator”) envelEval
variable in PairModulator isoModulator envelope
Header file DirectionalEvaluatorPairSphere.h GeneralEnvelope.h
old header file with bugs DirectionalEvaluatorPair  
returned name deps genenv
template typename AngularModulator AngleDependence
Header file ModulatorJanus(“Sphere” in code).h JanusFactor.h
Header file AllAnisoPairPotentialsExt.h Linking done in “module.cc” and “module-md.cc”
exported name PotentialPairJanusLJ PotentialPairJanusLJ
  AnisoPotentialPair [already exists]
Header file EvaluatorPairAnisoModulated.h ?

Change log


Checklist:

cbkerr avatar Oct 04 '22 12:10 cbkerr

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Nov 16 '22 19:11 github-actions[bot]

This pull request has been automatically closed because it has not had recent activity.

github-actions[bot] avatar Nov 27 '22 19:11 github-actions[bot]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Jan 02 '23 19:01 github-actions[bot]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Feb 09 '23 19:02 github-actions[bot]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Mar 13 '23 19:03 github-actions[bot]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Jun 05 '23 19:06 github-actions[bot]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Jul 06 '23 19:07 github-actions[bot]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Aug 21 '23 19:08 github-actions[bot]

@cbkerr continues to work on this pull request.

joaander avatar Aug 23 '23 14:08 joaander

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Sep 12 '23 19:09 github-actions[bot]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Oct 08 '23 19:10 github-actions[bot]

I'm still working on validating the potential

cbkerr avatar Oct 09 '23 18:10 cbkerr

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Jan 07 '24 19:01 github-actions[bot]

Not stale.

joaander avatar Jan 11 '24 19:01 joaander

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Feb 13 '24 19:02 github-actions[bot]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] avatar Mar 05 '24 19:03 github-actions[bot]

This pull request has been automatically closed because it has not had recent activity.

github-actions[bot] avatar Mar 16 '24 19:03 github-actions[bot]