information and analysis

Overview

Details

espressopp.tools.analyse

espressopp.tools.analyse.final_info(system, integrator, vl, start_time, end_time): final report on the simulation statistics

espressopp.tools.analyse.info(system, integrator, per_atom=False): reports on the simulation progress

espressopp.tools.info.getAllBonds(system): return all bonds of the system (currently only FixedPairLists are supported)

espressopp.tools.info.getAllParticles(system, *properties): returns a list of all particle properties of all particles of the system (currently no atomistic AdResS particles are included)

espressopp.tools.timers.show(alltimers, precision=1): Python functions to print timings from C++.

espressopp.tools.timers.to_dict(alltimers): Converts timing data into a dictionary for easy post-processing.

espressopp.tools.vmd.connect(system, molsize=10, pqrfile=False, vmd_path='vmd')

Connects to the VMD.

Parameters:

system (espressopp.system) – The system object.
molsize (int) – The optional size of the molecule.
pqrfile (bool) – If set to True then the pqr vmd.pqr file will be used otherwise (default) the vmd.pdb file will be used.
vmd_path (str) – The path to the executable of vmd, by default it is set to ‘vmd’.

Returns:

Socket to the VMD.