[us-commits] [ehb54/ultrascan3] d3225f: us_model.cpp: the correct formula to calculate f0 ...

[Borries Demeler]

  Branch: refs/heads/master
  Home:   https://github.com/ehb54/ultrascan3
  Commit: d3225f439138e85fe4732a103584d529ad3ae7bb
      https://github.com/ehb54/ultrascan3/commit/d3225f439138e85fe4732a103584d529ad3ae7bb
  Author: Saeed <saeed.mortezazadeh25 at gmail.com>
  Date:   2025-02-14 (Fri, 14 Feb 2025)

  Changed paths:
    M utils/us_model.cpp

  Log Message:
  -----------
  us_model.cpp: the correct formula to calculate f0 from s, vbar, k: f0(s,k,vbar) = 0.09 * VISC_20W * M_PI * sqrt( 0.02 * vbar * s * VISC_20W * f_f0 / (1.0 - ( vbar * DENS_20W ) ); also the function should return false if (s < 0.0  and  buoyancyb > 0.0) or (s > 0.0  and  buoyancyb < 0.0)


  Commit: 2d2860a265939d7e4945f374bbad5eeb7483d7eb
      https://github.com/ehb54/ultrascan3/commit/2d2860a265939d7e4945f374bbad5eeb7483d7eb
  Author: Saeed <saeed.mortezazadeh25 at gmail.com>
  Date:   2025-02-14 (Fri, 14 Feb 2025)

  Changed paths:
    M utils/us_math2.h

  Log Message:
  -----------
  us_math2.h: Since the Durchschlag method is an approximate way to calculate protein vbar at different temperature and there is no such a way to do so for other molecules, as of now we assume that vbar is not function of the temperature for all molecules. This is a condsistent approach for every molecule to calculate the s and D correction value between 20 degreed standard water and experimental space.


  Commit: 7dba6de43367d73ce744efd4fd8b96f4f8cd76f4
      https://github.com/ehb54/ultrascan3/commit/7dba6de43367d73ce744efd4fd8b96f4f8cd76f4
  Author: Saeed <saeed.mortezazadeh25 at gmail.com>
  Date:   2025-02-14 (Fri, 14 Feb 2025)

  Changed paths:
    M programs/us_mpi_analysis/us_mpi_analysis.cpp

  Log Message:
  -----------
  us_mpi_analysis.cpp: used vbar of the grid point in case that custom grid is called. otherwise, use the dataset->vbar20 to finalize the model components.


  Commit: 16073b18ffbff68d7dc115dfa7d9fe763d4baa80
      https://github.com/ehb54/ultrascan3/commit/16073b18ffbff68d7dc115dfa7d9fe763d4baa80
  Author: Saeed <saeed.mortezazadeh25 at gmail.com>
  Date:   2025-02-14 (Fri, 14 Feb 2025)

  Changed paths:
    M programs/us_astfem_sim/us_astfem_sim.cpp

  Log Message:
  -----------
  us_astfem_sim.cpp: get s20w_correction and D20w_correction for each component separately instead of using the default vbar 0.72 or weight average vbar


  Commit: 6b0bd93671b52b34478e155903d46cc14cd79e13
      https://github.com/ehb54/ultrascan3/commit/6b0bd93671b52b34478e155903d46cc14cd79e13
  Author: Borries Demeler <7659499+demeler at users.noreply.github.com>
  Date:   2025-02-19 (Wed, 19 Feb 2025)

  Changed paths:
    M programs/us_astfem_sim/us_astfem_sim.cpp
    M programs/us_mpi_analysis/us_mpi_analysis.cpp
    M utils/us_math2.h
    M utils/us_model.cpp

  Log Message:
  -----------
  Merge pull request #177 from samo38/issue_416

Ticket 416


Compare: https://github.com/ehb54/ultrascan3/compare/f416f2ff9ac5...6b0bd93671b5

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