Gromacs
2026.0-dev-20241106-9ba7f4d
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Directories | |
directory | tests |
Files | |
file | atominfo.h |
This file makes declarations used for storing bitfields describing each atom so that other modules can efficiently process them. | |
file | awh_correlation_history.h |
Contains datatypes and function declarations needed by AWH to have its force correlation data checkpointed. | |
file | awh_history.cpp |
Defines functions of the AWH history used by modular checkpointing. | |
file | awh_history.h |
Contains datatypes and function declarations needed by AWH to have its data checkpointed. | |
file | awh_params.h |
Declares AWH parameter data types. | |
file | checkpointdata.cpp |
Defines the checkpoint data structure for the modular simulator. | |
file | checkpointdata.h |
Provides the checkpoint data structure for the modular simulator. | |
file | commrec.cpp |
file | commrec.h |
file | df_history.cpp |
file | df_history.h |
file | edsamhistory.h |
file | enerdata.h |
file | energyhistory.cpp |
file | energyhistory.h |
This file contains datatypes for energy statistics history. | |
file | fcdata.h |
file | forcebuffers.cpp |
Implements the ForceBuffers class. | |
file | forcebuffers.h |
This file contains the definition of a container for force buffers. | |
file | forceoutput.h |
This file contains the definition of a container for force and virial output. | |
file | forcerec.h |
file | group.cpp |
Implements classes from group.h. | |
file | group.h |
file | iforceprovider.cpp |
Implements classes from iforceprovider.h. | |
file | iforceprovider.h |
Declares gmx::IForceProvider and ForceProviders. | |
file | imdmodule.h |
Declares gmx::IMDModule. | |
file | imdoutputprovider.h |
Declares gmx::IMDOutputProvider. | |
file | imdpoptionprovider.h |
Declares gmx::IMdpOptionProvider. | |
file | inputrec.cpp |
file | interaction_const.cpp |
file | interaction_const.h |
file | locality.h |
Defines atom and atom interaction locality enums. | |
file | md_enums.cpp |
file | mdatom.h |
file | mdrunoptions.h |
This file declares helper functionality for legacy option handling for mdrun. | |
file | multipletimestepping.cpp |
file | multipletimestepping.h |
file | nblist.h |
Declares atom pair list class t_nblist. | |
file | observableshistory.cpp |
file | observableshistory.h |
This file contains the definition of a container for history data for simulation observables. | |
file | observablesreducer.cpp |
Defines gmx::ObservablesReducer and its builder. | |
file | observablesreducer.h |
Declares gmx::ObservablesReducer and builder. | |
file | pull_params.h |
This file contains datatypes for the mdp options used by the pull code. | |
file | pullhistory.h |
This file contains datatypes for pull statistics history. | |
file | simulation_workload.h |
Declares step, domain-lifetime, and run workload managers. | |
file | state.cpp |
file | state.h |
This file contains the definition of the microstate of the simulated system. | |
file | state_propagator_data_gpu.h |
Declaration of interfaces for GPU state data propagator object. | |
file | state_propagator_data_gpu_impl.cpp |
The CPU stub for the state propagator data class. | |
file | state_propagator_data_gpu_impl.h |
Declaration of low-level functions and fields of GPU state propagator object. | |
file | state_propagator_data_gpu_impl_gpu.cpp |
Definitions of interfaces for GPU state data propagator object. | |
file | swaphistory.h |
file | threaded_force_buffer.cpp |
This file defines the implementation of ThreadForceBuffer and ThreadedForceBuffer. | |
file | threaded_force_buffer.h |
This file contains the declaration of ThreadForceBuffer and ThreadedForceBuffer. | |