Output

class openfts.Output(file_format='plain_text', field_errors_file='error.dat', scalar_operators_file='operators.dat', exchange_fields_file='fields', exchange_fields_save_history=False, species_densities_file='density', species_densities_save_history=False)

Contains filenames to outpupt fields to

Parameters:

  • file_format (string) – File format to output fields to (options: “hdf5”, “plain_text”; default: “plain_text”)

  • scalar_operators_file (string) – Scalar Operators specified in Operator. Name of file to save, defaults to “operators.dat”.

  • field_errors_file (string) – Field errors for spefified model (e.g. \(|\frac{\delta H}{\delta \mu_+}|_{L1}\), \(|\frac{\delta H}{\delta \mu_-}|_{L1}\)). These are used to evaluate the convergence of SCFT. Name of file to save, defaults to “errors.dat”

  • species_densities_file (string) – Species densities for specified model (e.g. \(\rho_A\), \(\rho_B\)). Name of file to save, defaults to “density.dat”

  • species_densities_save_history (bool) – should the entire history be saved, or only the final value?

  • exchange_fields_file (string) – Exchange fields for specified model (e.g. \(\mu_+\), \(\mu_-\)). Can be useful for re-initializing a simulation. Name of file to save, defaults to “fields.dat”

  • exchange_fields_save_history (bool) – should the entire history be saved, or only the final value?

One additional file that is output (which cannot be currently customized) is STATUS, the status of the current driver->run() command. Possible values are:

  • 0 - the simulation is still running

  • 1 - the forces in the simulation look fishy, may have diverged

  • 2 - the SCFT converged correctly to the specified tolerance

  • 3 - the run command reached the maximum number of specified steps

Example (python)

# default filenames
fts.output = openfts.Output()

# to change filenames
fts.output = openfts.Output(species_densities_file="density2.dat")
fts.output.fields.exchange_fields.file = "fields2.dat"

Example (json)

"output": {
  "scalar_operators": {"file": "operators.dat"},
  "fields": {
    "species_densities": {
      "file": "density.dat",
      "save_history": false
    },
    "exchange_fields"  : {
      "file": "fields.dat",
      "save_history": false
    }
  },
  "field_errors" : {"file": "error.dat"}
},