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Searched refs:StartingBehavior (Results 1 – 25 of 47) sorted by relevance

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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrunutility/
H A Dhandlerestart.cpp230 StartingBehavior startingBehavior = StartingBehavior::NewSimulation;
255 handler.startingBehavior = StartingBehavior::NewSimulation; in chooseStartingBehavior()
274 handler.startingBehavior = StartingBehavior::NewSimulation; in chooseStartingBehavior()
375 handler = { StartingBehavior::RestartWithAppending, headerContents, outputFiles }; in chooseStartingBehavior()
386 handler = { StartingBehavior::RestartWithoutAppending, headerContents, outputFiles }; in chooseStartingBehavior()
550 const EnumerationArray<StartingBehavior, std::string> behaviorStrings = { in ensureMultiSimBehaviorsMatch()
571 auto behavior = static_cast<StartingBehavior>(startingBehaviors[simIndex]); in ensureMultiSimBehaviorsMatch()
578 if (startingBehavior == StartingBehavior::NewSimulation) in ensureMultiSimBehaviorsMatch()
621 if (startingBehavior == StartingBehavior::RestartWithoutAppending) in makeIndexOfNextPart()
625 else if (startingBehavior == StartingBehavior::NewSimulation in makeIndexOfNextPart()
[all …]
H A Dhandlerestart.h74 enum class StartingBehavior : int enum
116 std::tuple<StartingBehavior, LogFilePtr> handleRestart(bool isSimulationMaster,
/dports/science/gromacs/gromacs-2021.4/src/gromacs/imd/
H A Dimd.h87 enum class StartingBehavior; variable
153 StartingBehavior startingBehavior);
236 StartingBehavior startingBehavior);
/dports/science/gromacs/gromacs-2021.4/src/gromacs/pulling/
H A Doutput.h61 enum class StartingBehavior; variable
79 gmx::StartingBehavior startingBehavior);
H A Dpull_rotation.h72 enum class StartingBehavior; variable
126 gmx::StartingBehavior startingBehavior);
/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/
H A Denergydata.h62 enum class StartingBehavior; variable
110 StartingBehavior startingBehavior,
212 static void initializeEnergyHistory(StartingBehavior startingBehavior,
283 const StartingBehavior startingBehavior_;
H A Dtrajectoryelement.h65 enum class StartingBehavior; variable
143 StartingBehavior startingBehavior,
H A Dcheckpointhelper.cpp138 StartingBehavior startingBehavior, in CheckpointHelperBuilder()
140 resetFromCheckpoint_(startingBehavior != StartingBehavior::NewSimulation), in CheckpointHelperBuilder()
H A Denergydata.cpp94 StartingBehavior startingBehavior, in EnergyData()
446 void EnergyData::initializeEnergyHistory(StartingBehavior startingBehavior, in initializeEnergyHistory()
450 if (startingBehavior != StartingBehavior::NewSimulation) in initializeEnergyHistory()
453 if (startingBehavior == StartingBehavior::RestartWithAppending) in initializeEnergyHistory()
H A Dsignallers.h57 enum class StartingBehavior; variable
240 StartingBehavior startingBehavior);
250 const StartingBehavior startingBehavior_;
H A Dsignallers.cpp126 StartingBehavior startingBehavior) : in LoggingSignaller()
139 || (step == initStep_ && startingBehavior_ == StartingBehavior::NewSimulation)) in signal()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/
H A Drunner.h286 StartingBehavior startingBehavior = StartingBehavior::NewSimulation;
519 StartingBehavior startingBehavior);
H A Disimulator.h69 enum class StartingBehavior; variable
120 StartingBehavior startingBehavior, in LegacySimulatorData()
200 const StartingBehavior startingBehavior;
H A Dsimulatorbuilder.h81 enum class StartingBehavior; variable
93 StartingBehavior startingBehavior, in SimulatorConfig()
105 StartingBehavior startingBehavior_;
H A Dmd.cpp291 if (startingBehavior != StartingBehavior::RestartWithAppending) in do_md()
448 … init_expanded_ensemble(startingBehavior != StartingBehavior::NewSimulation, ir, state->dfhist); in do_md()
457 startingBehavior != StartingBehavior::NewSimulation); in do_md()
461 startingBehavior != StartingBehavior::NewSimulation, in do_md()
622 if (startingBehavior == StartingBehavior::NewSimulation) in do_md()
692 bInitStep = startingBehavior == StartingBehavior::NewSimulation || EI_VV(ir->eI); in do_md()
791 … || (bFirstStep && startingBehavior == StartingBehavior::NewSimulation) || bLastStep); in do_md()
956 if (EI_VV(ir->eI) && (!bFirstStep || startingBehavior == StartingBehavior::NewSimulation)) in do_md()
1166 if (startingBehavior != StartingBehavior::NewSimulation && bFirstStep in do_md()
H A Drunner.cpp759 if (logFileHandle != nullptr && startingBehavior != StartingBehavior::RestartWithAppending) in mdrunner()
1080 if (startingBehavior != StartingBehavior::NewSimulation) in mdrunner()
1110 if (startingBehavior == StartingBehavior::RestartWithAppending && logFileHandle) in mdrunner()
1916 StartingBehavior startingBehavior);
1980 StartingBehavior startingBehavior_ = StartingBehavior::NewSimulation;
2039 const StartingBehavior startingBehavior) in setExtraMdrunOptions()
2248 const StartingBehavior startingBehavior) in addSimulationMethod()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/swap/
H A Dswapcoords.h77 enum class StartingBehavior; variable
117 gmx::StartingBehavior startingBehavior);
/dports/science/gromacs/gromacs-2021.4/src/gromacs/essentialdynamics/
H A Dedsam.h74 enum class StartingBehavior; variable
141 gmx::StartingBehavior startingBehavior);
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dmdoutf.h58 enum class StartingBehavior; variable
83 gmx::StartingBehavior startingBehavior,
H A Denergyoutput.h77 enum class StartingBehavior; variable
151 StartingBehavior startingBehavior,
/dports/science/gromacs/gromacs-2021.4/src/programs/mdrun/
H A Dmdrun.cpp236 StartingBehavior startingBehavior = StartingBehavior::NewSimulation; in gmx_mdrun()
/dports/science/gromacs/gromacs-2021.4/api/gmxapi/cpp/
H A Dcontext.cpp350 StartingBehavior startingBehavior = StartingBehavior::NewSimulation; in launch()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/
H A Drunner.cpp733 if (logFileHandle != nullptr && startingBehavior != StartingBehavior::RestartWithAppending) in mdrunner()
1046 if (startingBehavior != StartingBehavior::NewSimulation) in mdrunner()
1064 if (startingBehavior == StartingBehavior::RestartWithAppending && logFileHandle) in mdrunner()
1760 StartingBehavior startingBehavior);
1817 StartingBehavior startingBehavior_ = StartingBehavior::NewSimulation;
1863 const StartingBehavior startingBehavior) in setExtraMdrunOptions()
2035 const StartingBehavior startingBehavior) in addSimulationMethod()
H A Dmd.cpp304 if (startingBehavior != StartingBehavior::RestartWithAppending) in do_md()
451 … init_expanded_ensemble(startingBehavior != StartingBehavior::NewSimulation, ir, state->dfhist); in do_md()
460 startingBehavior != StartingBehavior::NewSimulation); in do_md()
464 startingBehavior != StartingBehavior::NewSimulation, in do_md()
624 if (startingBehavior == StartingBehavior::NewSimulation) in do_md()
692 …if( (startingBehavior != StartingBehavior::NewSimulation) ) plumed_cmd(plumedmain,"setRestart",&re… in do_md()
743 bInitStep = startingBehavior == StartingBehavior::NewSimulation || EI_VV(ir->eI); in do_md()
871 … || (bFirstStep && startingBehavior == StartingBehavior::NewSimulation) || bLastStep); in do_md()
1158 if (EI_VV(ir->eI) && (!bFirstStep || startingBehavior == StartingBehavior::NewSimulation)) in do_md()
1369 if (startingBehavior != StartingBehavior::NewSimulation && bFirstStep in do_md()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/
H A Dmd.cpp310 if (startingBehavior != StartingBehavior::RestartWithAppending) in do_md()
467 … init_expanded_ensemble(startingBehavior != StartingBehavior::NewSimulation, ir, state->dfhist); in do_md()
476 startingBehavior != StartingBehavior::NewSimulation); in do_md()
480 startingBehavior != StartingBehavior::NewSimulation, in do_md()
641 if (startingBehavior == StartingBehavior::NewSimulation) in do_md()
709 …if( (startingBehavior != StartingBehavior::NewSimulation) ) plumed_cmd(plumedmain,"setRestart",&re… in do_md()
760 bInitStep = startingBehavior == StartingBehavior::NewSimulation || EI_VV(ir->eI); in do_md()
859 … || (bFirstStep && startingBehavior == StartingBehavior::NewSimulation) || bLastStep); in do_md()
1158 if (EI_VV(ir->eI) && (!bFirstStep || startingBehavior == StartingBehavior::NewSimulation)) in do_md()
1368 if (startingBehavior != StartingBehavior::NewSimulation && bFirstStep in do_md()

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