Gromacs  2018.8
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Class List
Here are the classes, structs, unions and interfaces with brief descriptions:
[detail level 123]
oNgmxGeneric GROMACS namespace
oCdf_history_tFree-energy sampling history struct
oCDomdecOptionsStructure containing all (command line) options for the domain decomposition
oCekinstate_tStruct used for checkpointing only
oCEwaldBoxZScalerClass to handle box scaling for Ewald and PME
oCForceProvidersEvaluates forces from a collection of gmx::IForceProvider
oCgmx_ana_index_tStores a single index group
oCgmx_ana_indexmap_tData structure for calculating index group mappings
oCgmx_ana_pos_tStores a set of positions together with their origins
oCgmx_ga2la_tStructure for all global to local mapping information
oCgmx_laa_tStructure for the local atom info for a plain list
oCgmx_lal_tStructure for the local atom info for a hash table
oCgmx_molblock_tBlock of molecules of the same type, used in gmx_mtop_t
oCgmx_sparsematrixSparse matrix storage format
oCGpuRegionTimerImplThis is a GPU region timing implementation interface. It should provide methods for measuring the last timespan. Copying/assignment is disabled since the underlying timing events are owned by this
oCGpuRegionTimerImpl< GpuFramework::OpenCL >The OpenCL implementation of the GPU code region timing. With OpenCL, one has to use cl_event handle for each API call that has to be timed, and accumulate the timing afterwards. As we would like to avoid overhead on API calls, we only query and accumulate cl_event timing at the end of time steps, not after the API calls. Thus, this implementation does not reuse a single cl_event for multiple calls, but instead maintains an array of cl_events to be used within any single code region. The array size is fixed at a small but sufficiently large value for the number of cl_events that might contribute to a timer region, currently 10
oCGpuRegionTimerWrapperThis is a GPU region timing wrapper class. It allows for host-side tracking of the accumulated execution timespans in GPU code (measuring kernel or transfers duration). It also partially tracks the correctness of the timer state transitions, as far as current implementation allows (see TODO in getLastRangeTime() for a disabled check). Internally it uses GpuRegionTimerImpl for measuring regions
oCGpuTraitsGPU build-path traits such as types
oChistory_tHistory information for NMR distance and orientation restraints
oCnonbonded_verlet_group_tNon-bonded interaction group data structure
oCnonbonded_verlet_tTop-level non-bonded data structure for the Verlet-type cut-off scheme
oCObservablesHistoryObservables history, for writing/reading to/from checkpoint file
oCt_filenmFile name option definition for C code
oCt_mdatomsDeclares mdatom data structure
oCt_pargsCommand-line argument definition for C code
oCt_pbcStructure containing info on periodic boundary conditions
\Ct_stateThe microstate of the system