Re: [ESPResSo-users] Calculation of the interaction energies in "object in fluid"

[Ivan Cimrak]

Dear Gianmarco,

The energy calculations are not implemented. There are function prototypes 
implemented, but the calculations itself are not. Thanks for pointing this out,

Ivan

> On 18 Jun 2019, at 19:26, gianmarco <address@hidden> wrote:
> 
> Hi,
> 
> I'm writing this e-mail because I'm trying to calculate the interaction 
> energies between two cellular meshes, created with the help of the Espresso 
> package "object in fluid". I created a system composed of two cells of types 
> 0 and 1, respectively, and tried to calculate the corresponding interaction 
> energies with the command
> 
> ene=system.analysis.energy()
> 
> 
> The following error occurs (the first five rows are only a part, due to the 
> large number of rows of the same type):
> 
> 
> ERROR: add_bonded_energy: bond type (15) of atom 341 unknown
> 
> ERROR: add_bonded_energy: bond type (15) of atom 398 unknown
> 
> ERROR: add_bonded_energy: bond type (15) of atom 624 unknown
> 
> ERROR: add_bonded_energy: bond type (15) of atom 41 unknown
> 
> ERROR: add_bonded_energy: bond type (15) of atom 401 unknown
> 
> Traceback (most recent call last):
>   File "cell_fluid.py", line 259, in <module>
>     ene=system.analysis.energy()
>   File "espressomd/analyze.pyx", line 700, in 
> espressomd.analyze.Analysis.energy 
> (/home/user/espresso-4.0.0/particle/src/python/espressomd/analyze.cpp:8417)
>   File "espressomd/utils.pyx", line 269, in espressomd.utils.handle_errors 
> (/home/user/espresso-4.0.0/particle/src/python/espressomd/utils.cpp:7157)
> Exception: calc_long_range_energies failed: ERROR: add_bonded_energy: bond 
> type (17) of atom 642 unknown
> 
> 
> The command seems to be recognized, therefore I suppose that there is another 
> reason...
> 
> Does anyone knows how to fix this problem?
> 
> 
> Thank you in advance for you answers
> 
> Regards
> 
> 
> 
> 
> 
>