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Add time step and kT as parameters to components that use them #4247

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RudolfWeeber opened this issue May 11, 2021 · 0 comments · Fixed by #4264
Closed

Add time step and kT as parameters to components that use them #4247

RudolfWeeber opened this issue May 11, 2021 · 0 comments · Fixed by #4264
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@RudolfWeeber
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In preparation for the integrator refactor (#4015):
In order to remove time_step (#3769) and temperature as globals, components that use them should take them as an initialization argument and store their own copy.

This affects e.g.:

  • dpd (time step and temperature)
  • thermalized bonds (tim step and temperature)
  • lb (temperature, time step because of unit conversion)
  • reaciton ensemble (temperature)
  • electrostatics module (no idea, wy. Perhaps Drude)

The best way to identify uses is probably, using and IDE of your choice, to open the headers which define the globals (integrate.hpp and thermostat.hpp), find the definition of the global and use the "find uses" functio of the IDE.
@jngrad jngrad changed the title Add time stepand kT as parameter to components that use them Add time step and kT as parameters to components that use them May 11, 2021
@jngrad jngrad added the Core label May 11, 2021
@jngrad jngrad self-assigned this May 25, 2021
@jngrad jngrad mentioned this issue May 27, 2021
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@kodiakhq kodiakhq bot closed this as completed in #4264 May 28, 2021
kodiakhq bot added a commit that referenced this issue May 28, 2021
@kodiakhq
Pass time step and temperature as function arguments (#4264)
6d93c8d 
Fixes #4247

Description of changes:
- reduce usage of the `temperature` and `time_step` globals
- combine the `int fluidstep` and `double fluidstep` static globals into a single static global
- only increment LB RNG during LB integration (changes the thermalization random sequence when `tau != time_step`)
- reduce code duplication, replace raw pointers by references, improve separation of concerns
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Pass time step and temperature as function arguments jngrad/espresso
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@RudolfWeeber @jngrad