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mdtypes Directory Reference
+ Directory dependency graph for mdtypes:

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.