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Gromacs
2025.3
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Collaboration diagram for Implementation of mdrun utility functionality:This module contains code that implements general infrastructure for mdrun that does not suit any other module.
Classes | |
| class | gmx::MDModules |
| Manages the collection of all modules used for mdrun. More... | |
Files | |
| file | freeenergy.cpp |
| Defines helper functions for mdrun pertaining to free energy calculations. | |
| file | freeenergy.h |
| Declares helper functions for mdrun pertaining to free energy calculations. | |
| file | handlerestart.cpp |
| This file declares functions for mdrun to call to manage the details of doing a restart (ie. reading checkpoints, appending output files). | |
| file | handlerestart.h |
| This file declares functions for mdrun to call to manage the details of doing a restart (ie. reading checkpoints, appending output files). | |
| file | logging.cpp |
| Implements the MD log file handling routines. | |
| file | logging.h |
| Declares the MD log file handling routines. | |
| file | mdmodulesnotifier.h |
| Declares gmx::MDModulesNotifier and builder. | |
| file | mdmodulesnotifiers.cpp |
| Implements routines in mdmodulesnotifiers.h. | |
| file | mdmodulesnotifiers.h |
| Declares gmx::MDModulesNotifiers. | |
| file | multisim.cpp |
| Implements the multi-simulation support routines. | |
| file | multisim.h |
| Declares the multi-simulation support routines. | |
| file | printtime.h |
| Declares functions that write timestamps to e.g. log files. | |
| file | mdmodulesnotifier.cpp |
| Tests MDModulesNotifier. | |
| file | threadaffinity.h |
| Declares functions for managing mdrun thread affinity. | |
1.8.5