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gmx::IMDOutputProvider Class Referenceabstract

#include <gromacs/mdtypes/imdoutputprovider.h>

+ Inheritance diagram for gmx::IMDOutputProvider:


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.

Member Function Documentation

virtual void gmx::IMDOutputProvider::initOutput ( FILE *  fplog,
int  nfile,
const t_filenm  fnm[],
bool  bAppendFiles,
const gmx_output_env_t *  oenv 
pure virtual

Initializes file output from a simulation run.

[in]fplogFile pointer for log messages
[in]nfileNumber of files
[in]fnmArray of filenames and properties
[in]bAppendFilesWhether or not we should append to files
[in]oenvThe output environment for xvg files

Implemented in gmx::anonymous_namespace{qmmm.cpp}::QMMMOutputProvider, gmx::anonymous_namespace{electricfield.cpp}::ElectricField, and gmx::DensityFittingOutputProvider.

The documentation for this class was generated from the following file: