[Espressomd-maintainer] [espresso] External Torque on Particles (#73)

[jdegraaf]

I've added an external torque to the particle options and documented it in the user's guide. It was tested by calculating the rotational diffusion coefficient of a colloidal sphere and the obtained results agreed perfectly with previously established results.

Be warned, the 'torque' branch was built upon my previous 'galilei_transform' branch, so the commands in the auxiliary.tcl script are still replaced by new (more appropriately named) commands. However, I have now removed a small bug that occurred in compiling that code without the ROTATION feature. I've also replaced all the instances where the old commands were used in the testsuite and scripts folders, putting the GALILEI feature as a requirement to evaluate those scripts.

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You can merge this Pull Request by running

  git pull https://github.com/jdegraaf/espresso torque

Or view, comment on, or merge it at:

  https://github.com/espressomd/espresso/pull/73

Commit Summary

• testing
• galilei is all finished up, must still work on the reactions
• This commit updates the following elements of ESPResSo.
• Merge branches 'galilei' and 'galilei_transform' into galilei_transform
• Also included the files I missed earlier.
• Simple angular velocity observable added, must still add more complex angular auto-correlation function.
• Repaired compilor error in case ROTATION feature is not compiled in.
• Added external torque to the EXTERNAL_FORCES feature. Added documentation on the external torque to the user's guide as well as on the particle_angular_momentum observable. Removed some depricated commands from the .tcl files in the scripts, samples and testsuite folders, such that the command names from the GALILEI feature are now used.
• Merge branch 'master' into torque

File Changes

• M doc/ug/analysis-core.tex (5)
• M doc/ug/aux.tex (28)
• M doc/ug/features.tex (1)
• M doc/ug/inter.tex (23)
• M doc/ug/part.tex (11)
• M doc/ug/run.tex (14)
• M doc/ug/setup.tex (91)
• M samples/pe_network.tcl (19)
• M scripts/auxiliary.tcl (208)
• M src/Makefile.am (2)
• M src/communication.c (244)
• M src/communication.h (25)
• M src/features.def (1)
• M src/forces.c (8)
• A src/galilei.c (235)
• A src/galilei.h (52)
• M src/initialize.c (1)
• M src/particle_data.c (37)
• M src/particle_data.h (30)
• M src/reaction.c (70)
• M src/reaction.h (3)
• M src/statistics_observable.c (22)
• M src/statistics_observable.h (1)
• A src/tcl/galilei_tcl.c (216)
• A src/tcl/galilei_tcl.h (45)
• M src/tcl/initialize_interpreter.c (8)
• M src/tcl/particle_data_tcl.c (71)
• M src/tcl/reaction_tcl.c (118)
• M src/tcl/statistics_observable_tcl.c (13)
• M testsuite/lb.tcl (3)
• M testsuite/lb_gpu.tcl (3)
• M testsuite/pe_micelle.tcl (4)
• M testsuite/tunable_slip.tcl (4)

Patch Links:

• https://github.com/espressomd/espresso/pull/73.patch
• https://github.com/espressomd/espresso/pull/73.diff