External potentials in HPMC. #1811
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Implement ExternalPotential. Pass trial=true/false to control whether walls will evaluate old energies or assume 0. The old API is not possible to integrate with the new - callers will need to use both for now. Implement the new API in IntegratorHPMCMono.h. TODO: - [ ] Implement in BoxMC and MuVT. - [ ] Implement total energy evaluation (ext.energy and mc.external_energy). - [ ] Python API. - [ ] Gravity potential.
* Use computeTotalExternalEnergy in BoxMC. * Add `mc.external_energy` TODO: - [ ] Implement external in muVT - [ ] Python API. - [ ] Gravity potential.
TODO: - [ ] Python API. - [ ] Gravity potential.
I did not get very far because I ran into errors in my new test that I
could not figure out how to fix.
I wrote a test that tests attaching external potentials to the
simulation.
However, an exception is raised when HOOMD tries to attach the linear
external potential.
The error message I get is
```
TypeError: (): incompatible function arguments. The following argument types are supported:
1. (arg0: hoomd.hpmc._hpmc.ExternalPotentialLinear, arg1: hoomd._hoomd.vec3_double) -> None
Invoked with: <hoomd.hpmc._hpmc.ExternalPotentialLinear object at 0x10706f3f0>, (0.0, 0.0, 0.0)
```
The 2nd argument in the "invoked with:" list is a `_HOOMDTuple` and not
a `vec3_double`. I'm not sure if that's the cause of the error, but it's
my best guess.
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tcmoore3
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| vec3<Scalar> origin(m_pdata->getOrigin()); | ||
| const BoxDim box = this->m_pdata->getGlobalBox(); | ||
| vec3<Scalar> r0 = m_reference_positions[h_tags.data[index]]; | ||
| Scalar3 t = vec_to_scalar3(position - origin); | ||
| box.wrap(t, dummy); | ||
| vec3<Scalar> shifted_pos(t); |
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How did this never trigger an unused variable warning?
| old_mean_z = np.mean(snapshot.particles.position[:, 2]) | ||
| old_energy = ext.energy | ||
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||
| for n in range(10): |
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Given the bug this test uncovered, it's a good thing you happened to realize we could adopt the test from CPPExternalPotential.
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I wonder if our gravity with no walls test would look more reasonable now?
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I wonder if our gravity with no walls test would look more reasonable now?
It won't, we ran than in serial...
tommy-waltmann
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Jun 18, 2024
Also move the slightly longer running z_bias test to validate.
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Description
Motivation and context
Replace
CPPExternalPotential.How has this been tested?
Added unit tests.
Change log
Checklist:
sphinx-doc/credits.rst) in the pull request source branch.