information and analysis¶
Overview
espressopp.tools.analyse |
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espressopp.tools.info |
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espressopp.tools.timers |
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espressopp.tools.vmd |
Details
espressopp.tools.analyse¶
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espressopp.tools.analyse.final_info(system, integrator, vl, start_time, end_time)¶ final report on the simulation statistics
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espressopp.tools.analyse.info(system, integrator, per_atom=False)¶ reports on the simulation progress
espressopp.tools.info¶
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espressopp.tools.info.getAllBonds(system)¶ return all bonds of the system (currently only FixedPairLists are supported)
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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¶
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espressopp.tools.timers.show(alltimers, precision=1)¶ Python functions to print timings from C++.
espressopp.tools.vmd¶
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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.