[Espressomd-maintainer] [espresso] Langevin per particle (#14)

[Georg Rempfer]

Here comes the final commit with the compiler switch as requested by Stefan.

You can merge this Pull Request by running:

  git pull https://github.com/rempferg/espresso langevin_per_particle

Or you can view, comment on it, or merge it online at:

  https://github.com/espressomd/espresso/pull/14

-- Commit Summary --

* Stefan took and old hack of mine that allowed to scale the temperature per 
particle and generalized it so that one can set an arbitrary temperature and 
frictional coefficient for the langevin integrator for every particle. I then 
took this code, cleaned it up, made it switchable by a compiler switch 
TEMPERATURE_PER_PARTICLE and inserted it into a copy of the current master. 
Also made sure all demonstration scripts work with this version. To come: 
performance tests to decide whether to make this feature switchable or 
permanently on; documentation.
* Readded accidentaly overwritten code segment for virtual sites in 
'particle_data.h'
* Initialize particles with invalid T and gamma. Langevin integrator decides, 
based on this information, whether to take the global thermostat parameters or 
the particle specific ones for thermalization.
* Documented the new feature 'part pid temp T gamma g' in the users guide and 
cross referenced the documentation on the 'part' command with the section on 
the Langevin thermostat.
* Retrieved compiler switch from previous commit and renamed it to 
'LANGEVIN_PER_PARTICLE'. Changed Langevin integrator so that one can also only 
specify gamma or temperature for an individual particle. The missing values are 
always going to be taken from the global thermostat parameters. This behaviour 
is in agreement with the documentation. I consider the feature complete.

-- File Changes --

M doc/ug/introduction.tex (2)
M doc/ug/part.tex (4)
M doc/ug/setup.tex (4)
M myconfig-sample.h.in (1)
M src/communication.c (72)
M src/communication.h (8)
M src/particle_data.c (101)
M src/particle_data.h (22)
M src/thermostat.h (28)
D testsuite/constraint_rhomboid.tcl (46)

-- Patch Links --

  https://github.com/espressomd/espresso/pull/14.patch
  https://github.com/espressomd/espresso/pull/14.diff

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