Add KremerGrestBeadSpring class to library.forcefields, remove r_cut from various Simulation classes.
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #109 +/- ##
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+ Coverage 94.15% 94.23% +0.07%
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Files 23 23
Lines 1746 1770 +24
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+ Hits 1644 1668 +24
Misses 102 102
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chrisjonesBSU
changed the title
KremerGrestBeadSpring class to library.forcefieldsKremerGrestBeadSpring class to library.forcefields, remove r_cut from various Simulation classes.
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The Kremer-Grest bead spring model is a very popular one for coarse-grained polymer simulations. This PR adds a ready-to-use class that returns a version of this model using hoomd forces.
I also noticed that the
r_cutparameter inbase.Simulationand all of the other simulation sub classes that inherit from it don't actually need ther_cutparameter as it is never used anywhere.r_cutis set in the forcefield methods and classes. So, this PR removes the parameter from the various simulation classes.