CompAtom Struct Reference

#include <NamdTypes.h>

Inheritance diagram for CompAtom:

List of all members.

Public Member Functions
	CompAtom ()
	CompAtom (const CompAtom &a)
CompAtom &	operator= (const CompAtom &a)
Public Attributes
Position	position
Charge	charge
unsigned int	id: 22
unsigned int	hydrogenGroupSize: 3
unsigned int	nonbondedGroupIsAtom: 1
unsigned int	atomFixed: 1
unsigned int	groupFixed: 1
unsigned int	partition: 4

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Constructor & Destructor Documentation

CompAtom::CompAtom (   )  [inline]

Definition at line 59 of file NamdTypes.h. { ; }

CompAtom::CompAtom (  const CompAtom &  a  )  [inline]

Definition at line 62 of file NamdTypes.h. References charge. : position(a.position), charge(a.charge), id(a.id), hydrogenGroupSize(a.hydrogenGroupSize), nonbondedGroupIsAtom(a.nonbondedGroupIsAtom), atomFixed(a.atomFixed), groupFixed(a.groupFixed), partition(a.partition){ ; }

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Member Function Documentation

CompAtom& CompAtom::operator= (  const CompAtom &  a  )  [inline]

Definition at line 72 of file NamdTypes.h. References atomFixed, charge, charge, groupFixed, hydrogenGroupSize, id, nonbondedGroupIsAtom, partition, and position. { position = a.position; charge = a.charge; id = a.id; hydrogenGroupSize = a.hydrogenGroupSize; nonbondedGroupIsAtom = a.nonbondedGroupIsAtom; atomFixed = a.atomFixed; groupFixed = a.groupFixed; partition = a.partition; return *this; }

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Member Data Documentation

unsigned int CompAtom::atomFixed

Definition at line 55 of file NamdTypes.h. Referenced by Sequencer::addMovDragToPosition(), Sequencer::addRotDragToPosition(), Sequencer::berendsenPressure(), WorkDistrib::createAtomLists(), dumpbench(), WorkDistrib::fillOnePatchAtoms(), Sequencer::langevinPiston(), Sequencer::newMinimizeDirection(), operator=(), Sequencer::reassignVelocities(), Sequencer::reinitVelocities(), SELF(), Sequencer::submitMinimizeReductions(), and Sequencer::submitReductions().

Charge CompAtom::charge

Definition at line 51 of file NamdTypes.h. Referenced by WorkDistrib::createAtomLists(), ComputeEField::doForce(), ComputePme::doWork(), ComputeFullDirect::doWork(), ComputeEwald::doWork(), dumpbench(), WorkDistrib::fillOnePatchAtoms(), operator=(), ComputeExtMgr::recvCoord(), Sequencer::reloadCharges(), and SELF().

unsigned int CompAtom::groupFixed

Definition at line 56 of file NamdTypes.h. Referenced by Sequencer::berendsenPressure(), WorkDistrib::createAtomLists(), dumpbench(), WorkDistrib::fillOnePatchAtoms(), Sequencer::langevinPiston(), operator=(), and SELF().

unsigned int CompAtom::hydrogenGroupSize

Definition at line 53 of file NamdTypes.h. Referenced by Sequencer::berendsenPressure(), WorkDistrib::createAtomLists(), dumpbench(), WorkDistrib::fillOnePatchAtoms(), Sequencer::langevinPiston(), operator=(), SELF(), Sequencer::submitHalfstep(), Sequencer::submitMinimizeReductions(), and Sequencer::submitReductions().

unsigned int CompAtom::id

Definition at line 52 of file NamdTypes.h. Referenced by WorkDistrib::createAtomLists(), ComputeStir::doForce(), ComputeConsTorque::doForce(), ComputeConsForce::doForce(), dumpbench(), WorkDistrib::fillOnePatchAtoms(), Sequencer::langevinVelocities(), Sequencer::langevinVelocitiesBBK1(), Sequencer::langevinVelocitiesBBK2(), ComputeHomeTuples< BondElem, Bond, BondValue >::loadTuples(), Sequencer::maximumMove(), operator=(), ComputeExtMgr::recvCoord(), AtomMap::registerIDs(), SELF(), Sequencer::tcoupleVelocities(), and AtomMap::unregisterIDs().

unsigned int CompAtom::nonbondedGroupIsAtom

Definition at line 54 of file NamdTypes.h. Referenced by WorkDistrib::createAtomLists(), dumpbench(), WorkDistrib::fillOnePatchAtoms(), operator=(), and SELF().

unsigned int CompAtom::partition

Definition at line 57 of file NamdTypes.h. Referenced by ImproperElem::computeForce(), DihedralElem::computeForce(), CrosstermElem::computeForce(), BondElem::computeForce(), AngleElem::computeForce(), WorkDistrib::createAtomLists(), ComputePme::doWork(), ComputeEwald::doWork(), dumpbench(), WorkDistrib::fillOnePatchAtoms(), operator=(), SELF(), Sequencer::submitHalfstep(), and Sequencer::submitReductions().

Position CompAtom::position

Definition at line 50 of file NamdTypes.h. Referenced by Sequencer::addMovDragToPosition(), Sequencer::addRotDragToPosition(), HomePatch::addVelocityToPosition(), average(), Sequencer::berendsenPressure(), ImproperElem::computeForce(), DihedralElem::computeForce(), CrosstermElem::computeForce(), BondElem::computeForce(), AngleElem::computeForce(), Sequencer::correctMomentum(), WorkDistrib::createAtomLists(), ComputeSphericalBC::doForce(), ComputeGridForce::doForce(), ComputeCylindricalBC::doForce(), ComputeConsTorque::doForce(), HomePatch::doPairlistCheck(), ComputePme::doWork(), ComputeFullDirect::doWork(), ComputeEwald::doWork(), dumpbench(), WorkDistrib::fillOnePatchAtoms(), Sequencer::langevinPiston(), mollify(), PatchMgr::moveAllBy(), PatchMgr::moveAtom(), Sequencer::newMinimizePosition(), operator=(), pairlist_from_pairlist(), ComputeExtMgr::recvCoord(), ComputeGlobal::recvResults(), SELF(), Sequencer::submitHalfstep(), Sequencer::submitMinimizeReductions(), and Sequencer::submitReductions().

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The documentation for this struct was generated from the following file:

• NamdTypes.h

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