NAMD
Public Attributes | List of all members
CompAtom Struct Reference

#include <NamdTypes.h>

Inheritance diagram for CompAtom:
FullAtom InputAtom

Public Attributes

Position position
 
Charge charge
 
short vdwType
 
unsigned char partition
 
unsigned int nonbondedGroupSize: 3
 
unsigned int hydrogenGroupSize: 4
 
unsigned int isWater: 1
 

Detailed Description

Definition at line 52 of file NamdTypes.h.

Member Data Documentation

Charge CompAtom::charge
unsigned int CompAtom::hydrogenGroupSize
unsigned int CompAtom::isWater

Definition at line 59 of file NamdTypes.h.

unsigned int CompAtom::nonbondedGroupSize
unsigned char CompAtom::partition
Position CompAtom::position

Definition at line 53 of file NamdTypes.h.

Referenced by Sequencer::addMovDragToPosition(), Sequencer::addRotDragToPosition(), average(), Sequencer::berendsenPressure(), ParallelIOMgr::calcAtomsInEachPatch(), ComputeNonbondedUtil::calcGBIS(), AngleElem::computeForce(), CrosstermElem::computeForce(), ImproperElem::computeForce(), DihedralElem::computeForce(), AnisoElem::computeForce(), TholeElem::computeForce(), BondElem::computeForce(), ExclElem::computeForce(), GromacsPairElem::computeForce(), WorkDistrib::createAtomLists(), ComputeGridForce::do_calc(), ComputeConsTorque::doForce(), ComputeSphericalBC::doForce(), ComputeCylindricalBC::doForce(), ComputeLCPO::doForce(), HomePatch::doPairlistCheck(), ComputeExt::doWork(), ComputeFmmSerial::doWork(), ComputeMsmSerial::doWork(), ComputeFullDirect::doWork(), ComputeMsm::doWork(), ComputeGBISser::doWork(), ComputePme::doWork(), ComputeNonbondedCUDA::doWork(), ComputeEwald::doWork(), dumpbench(), ComputeNonbondedCUDA::finishWork(), Sequencer::langevinPiston(), Sequencer::minimizeMoveDownhill(), mollify(), PatchMgr::moveAllBy(), PatchMgr::moveAtom(), Sequencer::multigratorPressure(), Sequencer::multigratorTemperature(), Sequencer::newMinimizePosition(), sortop_x::operator()(), sortop_y::operator()(), sortop_z::operator()(), pairlist_from_pairlist(), pairlistFromAll(), partition(), Patch::positionsReady(), HomePatch::positionsReady(), Sequencer::rattle1(), ComputeGlobal::recvResults(), Sequencer::scalePositionsVelocities(), Sequencer::submitHalfstep(), Sequencer::submitMinimizeReductions(), and Sequencer::submitReductions().

short CompAtom::vdwType

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