Accessing calculation data directly from python

[Jens]

Hi,

Is it possible to access calculated properties (e.g. the potential energy of a group of particles) directly from python?

I can create a compute thermo and get the data I want printed to a log file with code like the below:

b1 = group.tag_list(name='b1', tags=[0,1,2,3,4,5,6,7,8,9] )

c1 = compute.thermo(group=b1)

analyze.log(filename='mylog.log',

                   quantities=['pair_lj_energy',

                                      'pair_lj_energy',

                                      'potential_energy',

                                      'potential_energy_b1'],

                    period=10, header_prefix='#')

However what I would really like to do is to access (e.g.) the potential energy for the whole system and group b1 after the simulation has finished directly from python - something like c1.getPotentialEnergy().

Is there any way to do this?

Many thanks,

Jens

[Jens Glaser]

Hi Jens

what you are looking for is described here:

http://codeblue.umich.edu/hoomd-blue/doc-master/classhoomd__script_1_1analyze_1_1log.html#a7077167865224233566753fc78aadb36

basically you want to do

#setup logger

logger=analyze.log(filename='mylog.log', quantities=['pair_lj_energy','pair_lj_energy','potential_energy','potential_energy_b1'],period=10, header_prefix='#')

#run simulation

run(100)

# query potential energy

pe_c1 = logger.query('potential_energy_b1')

pe = logger.query('potential_energy')

best

Jens

Is there any way to do this?

Many thanks,

Jens

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[Jens]

Hi Jens,

Thanks - that's just what I was after!

Best wishes,

Jens