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Create CanDo input file #32

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debeshmandal opened this issue Jul 27, 2020 · 1 comment
Open

Create CanDo input file #32

debeshmandal opened this issue Jul 27, 2020 · 1 comment
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io file input/output simulations Coding tasks related to designing and running simulations
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@debeshmandal
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(fill this in more later)

create a function called System.write_CanDo(fout : str = 'out) to create CanDo input files

Depends on #31 being completed

@debeshmandal debeshmandal added simulations Coding tasks related to designing and running simulations io file input/output labels Jul 27, 2020
@debeshmandal debeshmandal added this to the Version 0.2.0 milestone Jul 27, 2020
@debeshmandal
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To do this we need the following information:

For each nucleotide:

  • id
  • up (3' aka before)
  • down (5' aka after)
  • across
  • base

For each base-pair - important not to count twice:

  • COM of the base pair (e0) (aka midpoint between pos_coms)
  • a3 vector (aka e1) [of nucleotide_1]
  • a2 vector (aka e2) [of nucleotide_1]
  • a1 vector (aka e3) [of nucleotide_1]
  • nucleotide 1, nucleotide 2

@debeshmandal debeshmandal modified the milestones: Version 0.2.0, 0.3.x Oct 8, 2020
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