Closed ehsanirani closed 2 years ago
Merging #74 (39d51f0) into master (3b5d2b1) will increase coverage by
0.10%
. The diff coverage is93.61%
.
@@ Coverage Diff @@
## master #74 +/- ##
==========================================
+ Coverage 86.79% 86.89% +0.10%
==========================================
Files 28 30 +2
Lines 3052 3099 +47
==========================================
+ Hits 2649 2693 +44
- Misses 403 406 +3
Impacted Files | Coverage Δ | |
---|---|---|
src/Molly.jl | 100.00% <ø> (ø) |
|
src/interactions/fene_bond.jl | 92.59% <92.59%> (ø) |
|
src/interactions/cosine_angle.jl | 95.00% <95.00%> (ø) |
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I will add some unit tests and an example code, hopefully in the next few days.
I revised the code so it respects units now. Also added tests.
Thanks for this!
Hi. Here I provided a small piece of code to add FENE bond (following Kremer, Grest J. Chem. Phys. 92, 5057 (1990)) and the cosine angle potential to it. These are very common interactions for modeling chromatin or many other polymeric systems. I tried to follow the code-style used in Molly and also provided relevant equations in the docs. Please let me know if I missed something. Hope this small piece of code is useful for others.
New files:
src/interactions/fene_bond.jl
src/interactions/cosine_angle.jl