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gmx::LegacyMdrunOptions Class Reference

#include <gromacs/mdrun/legacymdrunoptions.h>

+ Collaboration diagram for gmx::LegacyMdrunOptions:


This class provides the same command-line option functionality to both CLI and API sessions.

This class should not exist, but is necessary now to introduce support for the CLI and API without duplicating code. It should be eliminated following the TODOs below.

Modules in mdrun should acquire proper option handling so that all of these declarations and defaults are local to the modules.
Contextual aspects, such as working directory, MPI environment, and environment variable handling are more properly the role of SimulationContext, and should be moved there

Public Member Functions

int updateFromCommandLine (int argc, char **argv, ArrayRef< const char * > desc)
 Parses the command-line input and prepares to start mdrun.

Public Attributes

MdrunOptions mdrunOptions
 Ongoing collection of mdrun options.
DomdecOptions domdecOptions
 Options for the domain decomposition.
gmx_hw_opt_t hw_opt
 Parallelism-related user options.
int nstlist_cmdline = 0
 Command-line override for the duration of a neighbor list with the Verlet scheme.
ReplicaExchangeParameters replExParams
 Parameters for replica-exchange simulations.
std::vector< t_filenmfilenames
 Filename options to fill from command-line argument values.
real pforce = -1
 Print a warning if any force is larger than this (in kJ/mol nm).
gmx_output_env_t * oenv = nullptr
 Output context for writing text files. More...
LogFilePtr logFileGuard = nullptr
 Handle to file used for logging.
t_commrec * cr = nullptr
 Handle to communication object.
gmx_multisim_t * ms = nullptr
 Multi-simulation object.
rvec realddxyz = {0, 0, 0}
 Command line options, defaults, docs and storage for them to fill.
const char * ddrank_opt_choices [static_cast< int >(DdRankOrder::nr)+1]
const char * dddlb_opt_choices [static_cast< int >(DlbOption::nr)+1]
const char * thread_aff_opt_choices [threadaffNR+1]
const char * nbpu_opt_choices [5]
const char * pme_opt_choices [5]
const char * pme_fft_opt_choices [5]
const char * bonded_opt_choices [5]
gmx_bool bTryToAppendFiles = true
const char * gpuIdsAvailable = ""
const char * userGpuTaskAssignment = ""
ImdOptionsimdOptions = mdrunOptions.imdOptions
t_pargs pa [48]

Member Data Documentation

const char* gmx::LegacyMdrunOptions::bonded_opt_choices[5]
Initial value:
{ nullptr, "auto", "cpu", "gpu", nullptr }
const char* gmx::LegacyMdrunOptions::dddlb_opt_choices[static_cast< int >(DlbOption::nr)+1]
Initial value:
{ nullptr, "auto", "no", "yes", nullptr }
const char* gmx::LegacyMdrunOptions::ddrank_opt_choices[static_cast< int >(DdRankOrder::nr)+1]
Initial value:
{ nullptr, "interleave", "pp_pme", "cartesian", nullptr }
const char* gmx::LegacyMdrunOptions::nbpu_opt_choices[5]
Initial value:
{ nullptr, "auto", "cpu", "gpu", nullptr }
gmx_output_env_t* gmx::LegacyMdrunOptions::oenv = nullptr

Output context for writing text files.

Clarify initialization, ownership, and lifetime.
const char* gmx::LegacyMdrunOptions::pme_fft_opt_choices[5]
Initial value:
{ nullptr, "auto", "cpu", "gpu", nullptr }
const char* gmx::LegacyMdrunOptions::pme_opt_choices[5]
Initial value:
{ nullptr, "auto", "cpu", "gpu", nullptr }
const char* gmx::LegacyMdrunOptions::thread_aff_opt_choices[threadaffNR+1]
Initial value:
{ nullptr, "auto", "on", "off", nullptr }

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