#include <NamdTypes.h>
Public Attributes | |
Velocity | velocity |
Position | fixedPosition |
double | recipMass |
Mass | mass |
union { | |
Real langevinParam | |
}; | |
int32 | status |
Transform | transform |
int | migrationGroupSize |
Real | rigidBondLength |
Definition at line 100 of file NamdTypes.h.
union { ... } |
Definition at line 102 of file NamdTypes.h.
Referenced by Sequencer::calcFixVirial(), WorkDistrib::createAtomLists(), ComputeRestraints::doForce(), PatchMgr::moveAllBy(), and PatchMgr::moveAtom().
Definition at line 110 of file NamdTypes.h.
Referenced by WorkDistrib::createAtomLists(), Sequencer::langevinVelocities(), Sequencer::langevinVelocitiesBBK1(), and Sequencer::langevinVelocitiesBBK2().
Definition at line 108 of file NamdTypes.h.
Referenced by Sequencer::berendsenPressure(), Sequencer::calcKineticEnergy(), WorkDistrib::createAtomLists(), Sequencer::langevinPiston(), Sequencer::langevinVelocitiesBBK1(), Sequencer::langevinVelocitiesBBK2(), Sequencer::multigratorPressure(), Sequencer::multigratorTemperature(), ComputeQM::processFullQM(), Sequencer::reassignVelocities(), ComputeGlobal::recvResults(), Sequencer::reinitVelocities(), Sequencer::scalePositionsVelocities(), Sequencer::submitHalfstep(), Sequencer::submitMinimizeReductions(), Sequencer::submitMomentum(), and Sequencer::submitReductions().
Definition at line 117 of file NamdTypes.h.
Referenced by WorkDistrib::createAtomLists(), HomePatch::depositMigration(), HomePatch::doAtomMigration(), and sortAtomsForPatches().
double FullAtom::recipMass |
The reciprocal mass is set to 1/mass or to 0 for massless particles. Calculating this apriori allows us to remove the divide instruction from the integration loops and the Langevin velocity updates.
Definition at line 104 of file NamdTypes.h.
Referenced by WorkDistrib::createAtomLists().
Definition at line 118 of file NamdTypes.h.
Referenced by WorkDistrib::createAtomLists(), and ParallelIOMgr::integrateMigratedAtoms().
Definition at line 115 of file NamdTypes.h.
Referenced by WorkDistrib::createAtomLists().
Definition at line 116 of file NamdTypes.h.
Referenced by WorkDistrib::createAtomLists(), HomePatch::depositMigration(), ComputeGridForce::do_calc(), PatchMgr::moveAllBy(), PatchMgr::moveAtom(), and ComputeGlobal::recvResults().
Definition at line 101 of file NamdTypes.h.
Referenced by Sequencer::calcKineticEnergy(), WorkDistrib::createAtomLists(), Sequencer::langevinPiston(), Sequencer::langevinVelocities(), Sequencer::langevinVelocitiesBBK1(), Sequencer::langevinVelocitiesBBK2(), Sequencer::maximumMove(), Sequencer::minimizationQuenchVelocity(), Sequencer::multigratorPressure(), Sequencer::multigratorTemperature(), Sequencer::newMinimizeDirection(), Sequencer::newMinimizePosition(), Sequencer::quenchVelocities(), Sequencer::rattle1(), Sequencer::reassignVelocities(), Sequencer::reinitVelocities(), Sequencer::rescaleVelocities(), Sequencer::rescaleVelocitiesByFactor(), Sequencer::scalePositionsVelocities(), Sequencer::scaleVelocities(), Sequencer::stochRescaleVelocities(), Sequencer::submitHalfstep(), Sequencer::submitMinimizeReductions(), Sequencer::submitMomentum(), Sequencer::submitReductions(), and Sequencer::tcoupleVelocities().