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Rewrite non-bonded interactions as script interface objects #4558
Rewrite non-bonded interactions as script interface objects #4558
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Interactions can now be reset. Skip inactive interactions when reloading from a checkpoint file to avoid triggering range checks. Re-introduce the original cutoff range checks.
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std::swap(::old_nonbonded_ia_params, new_params_); | ||
std::swap(::nonbonded_ia_params, new_params); |
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why do we need a swap here? Probably a move-assignment would be more expressive
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I just looked it up and apparently, a swap was the only way to do a cheap move for std::vector
back in C++03. I'll change it to a std::move
.
@@ -205,6 +205,85 @@ cdef class NonBondedInteraction: | |||
raise Exception( | |||
"Subclasses of NonBondedInteraction must define the required_keys() method.") | |||
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class NewNonBondedInteraction(ScriptInterfaceHelper): |
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Have we ever tested the python abstract base class to work together with the ScriptInterface? Probably a lot of the methods would be perfect candidates for @abc.abstractmethod
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Well, it wasn't used before because everything was in Cython, and abstract classes don't work out-of-the-box in Cython:
Error compiling Cython file:
------------------------------------------------------------
...
import abc
cdef class HydrodynamicInteraction(FluidActor, metaclass=abc.ABCMeta):
^
------------------------------------------------------------
/work/jgrad/es/src/python/espressomd/lb.pyx:172:69: C classes cannot take keyword bases.
or
Error compiling Cython file:
------------------------------------------------------------
...
import abc
cdef class FluidActor(abc.ABC):
^
------------------------------------------------------------
/work/jgrad/es/src/python/espressomd/lb.pyx:34:25: First base of 'FluidActor' is not an extension type
The usual workaround was to declare a python abstract class and use it to register the cdef class to make it abstract, which is less elegant and error-prone. Now that the module is in Python, we can use ABC metaclasses.
Co-authored-by: Alexander Reinauer <[email protected]>
Fixes #4555 and fixes #4569
Description of changes:
interaction.pyx
to Python fileinteraction.py
set_params()
method now raises an error if required arguments are not providedset_params()
is broken #4569