Gromacs
2024.4
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#include <gromacs/mdtypes/imdoutputprovider.h>
Interface for handling additional output files during a simulation.
This interface provides a mechanism for additional modules to initialize and finalize output files during the simulation. Writing values to the output files is currently handled elsewhere (e.g., when the module has computed its forces).
The interface is not very generic, as it has been written purely based on extraction of existing functions related to electric field handling. Also, the command-line parameters to specify the output files cannot be specified by the module, but are hard-coded in mdrun. This needs to be generalized when more modules are moved to use the interface.
Public Member Functions | |
virtual void | initOutput (FILE *fplog, int nfile, const t_filenm fnm[], bool bAppendFiles, const gmx_output_env_t *oenv)=0 |
Initializes file output from a simulation run. More... | |
virtual void | finishOutput ()=0 |
Finalizes output from a simulation run. | |
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pure virtual |
Initializes file output from a simulation run.
[in] | fplog | File pointer for log messages |
[in] | nfile | Number of files |
[in] | fnm | Array of filenames and properties |
[in] | bAppendFiles | Whether or not we should append to files |
[in] | oenv | The output environment for xvg files |
Implemented in gmx::anonymous_namespace{qmmm.cpp}::QMMMOutputProvider, gmx::anonymous_namespace{electricfield.cpp}::ElectricField, and gmx::DensityFittingOutputProvider.