Add vector-valued variants #1685
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Adds a VectorVariant class. Adds VectorVariantBox as a subclass of VectorVariant. Implements VectorVariantBoxConstant and VectorVariantBoxLinear. Moves variant from a module to a package. The code compiles and I am able to get the expected boxes as a function of time for both VectorVariantBoxConstant and VectorVariantBoxLinear objects. More to come before I open a PR.
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joaander
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Dec 21, 2023
Co-authored-by: Joshua A. Anderson <joaander@umich.edu>
melodyyzh
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Moves the scalar variant classes to a separate module, but imports them in hoomd/variant/__init__.py so that they still live in the hoomd.variant namespace. I did this as a workaround for python's import behavior since I kept getting circular import errors when keeping the scalar variant classes in the package's __init__.py file.
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| /// Method to enable unit testing of C++ variant calls from pytest | ||
| std::array<Scalar, 6> testVectorVariantBoxCall(std::shared_ptr<VectorVariantBox> t, uint64_t step) | ||
| { | ||
| return (*t)(step); |
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I personally prefer t->operator()(step), but feel free to leave alone.
Co-authored-by: Brandon Butler <butlerbr@umich.edu>
joaander
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Description
This PR implements a
VectorVariantthat returns array values as a function of time step, in contrast to theVariantclasses that return scalar values as a function of the time step.VectorVariantis templated on the length of the array to take advantage of C++'s strong typing. This PR also implements aVectorVariantBoxand a handful of subclasses ofVectorVariantBoxthat return length-6 arrays for use with functions that take box arguments.The new
VectorVariant*C++ classes are implemented inVectorVariant.[h,cc]. In Python, I created a newvariantpackage. The existing (scalar-valued)Variants are defined in the package's__init__.pyfile, and the box vector variant python classes are inhoomd/variant/box.py.Motivation and context
This functionality is a first step towards fixing several issues, #1640 and #1641. It will also allow us to replace the arguments
box1,box2, andvariantwith a singlehoomd.variant.box.*argument to make the use ofupdate.BoxResizemore intuitive.How has this been tested?
Existing unit tests pass, and my ad-hoc tests of the new box vector variant classes are passing. I still need to add proper unit tests for the vector variants.
Change log
Checklist:
sphinx-doc/credits.rst) in the pull request source branch.