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cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
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Manually define monomer sequence #45

Closed chrisjonesBSU closed 3 years ago

chrisjonesBSU commented 3 years ago

So far, we've been able to control the number and lengths of the polymers generated, and the relative amount of para and meta configurations along the backbone, but the sequence has always been random. This PR will allow a user to manually pass in a sequence.

It should work with any polymer length, and therefore still work with sampling from a PDI. It's designed to follow the sequence until its reached it's terminal length.

For example, a length = 5 and a sequence = "PM" should result in monomer_sequence = "PMPMP". Also, If the length is shorter than the sequence, the same is true. A length = 3 and sequence="PPMMM" would result in monomer_sequence="PPM"

codecov[bot] commented 3 years ago

Codecov Report

Merging #45 (a67b420) into master (967adf5) will increase coverage by 0.13%. The diff coverage is 100.00%.

:exclamation: Current head a67b420 differs from pull request most recent head 46c15f3. Consider uploading reports for the commit 46c15f3 to get more accurate results Impacted file tree graph

@@            Coverage Diff             @@
##           master      #45      +/-   ##
==========================================
+ Coverage   94.86%   95.00%   +0.13%     
==========================================
  Files           4        4              
  Lines         370      380      +10     
==========================================
+ Hits          351      361      +10     
  Misses         19       19
Impacted Files Coverage Δ
uli_init/simulate.py 94.46% <100.00%> (+0.16%) :arrow_up: