/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrunutility/ |
H A D | handlerestart.cpp | 230 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 …]
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H A D | handlerestart.h | 74 enum class StartingBehavior : int enum 116 std::tuple<StartingBehavior, LogFilePtr> handleRestart(bool isSimulationMaster,
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/imd/ |
H A D | imd.h | 87 enum class StartingBehavior; variable 153 StartingBehavior startingBehavior); 236 StartingBehavior startingBehavior);
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/pulling/ |
H A D | output.h | 61 enum class StartingBehavior; variable 79 gmx::StartingBehavior startingBehavior);
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H A D | pull_rotation.h | 72 enum class StartingBehavior; variable 126 gmx::StartingBehavior startingBehavior);
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
H A D | energydata.h | 62 enum class StartingBehavior; variable 110 StartingBehavior startingBehavior, 212 static void initializeEnergyHistory(StartingBehavior startingBehavior, 283 const StartingBehavior startingBehavior_;
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H A D | trajectoryelement.h | 65 enum class StartingBehavior; variable 143 StartingBehavior startingBehavior,
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H A D | checkpointhelper.cpp | 138 StartingBehavior startingBehavior, in CheckpointHelperBuilder() 140 resetFromCheckpoint_(startingBehavior != StartingBehavior::NewSimulation), in CheckpointHelperBuilder()
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H A D | energydata.cpp | 94 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()
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H A D | signallers.h | 57 enum class StartingBehavior; variable 240 StartingBehavior startingBehavior); 250 const StartingBehavior startingBehavior_;
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H A D | signallers.cpp | 126 StartingBehavior startingBehavior) : in LoggingSignaller() 139 || (step == initStep_ && startingBehavior_ == StartingBehavior::NewSimulation)) in signal()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | runner.h | 286 StartingBehavior startingBehavior = StartingBehavior::NewSimulation; 519 StartingBehavior startingBehavior);
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H A D | isimulator.h | 69 enum class StartingBehavior; variable 120 StartingBehavior startingBehavior, in LegacySimulatorData() 200 const StartingBehavior startingBehavior;
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H A D | simulatorbuilder.h | 81 enum class StartingBehavior; variable 93 StartingBehavior startingBehavior, in SimulatorConfig() 105 StartingBehavior startingBehavior_;
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H A D | md.cpp | 291 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()
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H A D | runner.cpp | 759 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()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/swap/ |
H A D | swapcoords.h | 77 enum class StartingBehavior; variable 117 gmx::StartingBehavior startingBehavior);
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/essentialdynamics/ |
H A D | edsam.h | 74 enum class StartingBehavior; variable 141 gmx::StartingBehavior startingBehavior);
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | mdoutf.h | 58 enum class StartingBehavior; variable 83 gmx::StartingBehavior startingBehavior,
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H A D | energyoutput.h | 77 enum class StartingBehavior; variable 151 StartingBehavior startingBehavior,
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/dports/science/gromacs/gromacs-2021.4/src/programs/mdrun/ |
H A D | mdrun.cpp | 236 StartingBehavior startingBehavior = StartingBehavior::NewSimulation; in gmx_mdrun()
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/dports/science/gromacs/gromacs-2021.4/api/gmxapi/cpp/ |
H A D | context.cpp | 350 StartingBehavior startingBehavior = StartingBehavior::NewSimulation; in launch()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
H A D | runner.cpp | 733 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()
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H A D | md.cpp | 304 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()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
H A D | md.cpp | 310 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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