To change what gets written we call the
SetOutputMetaData method, which
functions similar to
SetOutputScheduling in that it takes a string with
the name of the output manager, and one or more keyword arguments specifying
either that a parameter should be included or not, or what the overall
precision should be.
sim.SetOutputMetaData("energies",totalEnergy=False,stress_xy=True, precision=7)which turns off writing the total energy, turns on writing the xy component of the stress tensor, and sets the precision to seven decimal places. Table 3 shows the most important available quantities. To each of these are associated two strings: an ``identifier'' for use in scripts, to refer to a given quantity when turning it ``on'' or ``off''; and a ``column-label'', which appears in the comment-line of the energies file to identify which column corresponds to which quantity.
For simulations in which more than one potential is present,
the contributions from different terms
to the total potential energy can be included in the energies file. Each
potential class has an ID string. For example for
Pot_LJ_12_6 it is
``potLJ''. If desired the ID string can be changed (for example to the simpler
pot.SetID_String("LJ")In the case of contributions to potential energy this ID-string functions as both the identifier in scripts, and the column-label in the energies-file. So for example, after changing the ID-string to ``LJ'' as above, to cause it to be written we would write
sim.SetOutputMetaData("energies", LJ=True)There is a mechanism for additional quantities to be defined and included in the energies file, via classes of type
ExternalCalculator. This is described in the user manual.
Heine Larsen 2017-07-21