CompAtom Struct Reference

#include <NamdTypes.h>

Inheritance diagram for CompAtom:

FullAtom InputAtom List of all members.

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

Definition at line 54 of file NamdTypes.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), ExclElem::computeForce(), WorkDistrib::createAtomLists(), ComputeNonbondedCUDA::doWork(), HomePatch::positionsReady(), HomePatch::qmSwapAtoms(), and SELF().

unsigned int CompAtom::hydrogenGroupSize

Definition at line 58 of file NamdTypes.h.

Referenced by Sequencer::berendsenPressure(), WorkDistrib::createAtomLists(), ComputeLCPO::doForce(), Sequencer::langevinPiston(), Sequencer::minimizeMoveDownhill(), Sequencer::submitHalfstep(), and Sequencer::submitReductions().

unsigned int CompAtom::isWater

Definition at line 59 of file NamdTypes.h.

unsigned int CompAtom::nonbondedGroupSize

Definition at line 57 of file NamdTypes.h.

Referenced by ComputeNonbondedUtil::calcGBIS(), WorkDistrib::createAtomLists(), pairlistFromAll(), and SELF().

unsigned char CompAtom::partition

Definition at line 56 of file NamdTypes.h.

Referenced by TholeElem::computeForce(), ImproperElem::computeForce(), GromacsPairElem::computeForce(), DihedralElem::computeForce(), CrosstermElem::computeForce(), BondElem::computeForce(), AnisoElem::computeForce(), AngleElem::computeForce(), WorkDistrib::createAtomLists(), SELF(), and Sequencer::submitHalfstep().

Position CompAtom::position

Definition at line 53 of file NamdTypes.h.

Referenced by Sequencer::addMovDragToPosition(), Sequencer::addRotDragToPosition(), HomePatch::addVelocityToPosition(), average(), Sequencer::berendsenPressure(), ComputeNonbondedUtil::calcGBIS(), TholeElem::computeForce(), ExclElem::computeForce(), ImproperElem::computeForce(), GromacsPairElem::computeForce(), DihedralElem::computeForce(), CrosstermElem::computeForce(), BondElem::computeForce(), AnisoElem::computeForce(), AngleElem::computeForce(), WorkDistrib::createAtomLists(), ComputeGridForce::do_calc(), HomePatch::doAtomMigration(), ComputeConsTorque::doForce(), ComputeNonbondedCUDA::doWork(), Sequencer::langevinPiston(), PatchMgr::moveAtom(), Sequencer::multigratorPressure(), Sequencer::multigratorTemperature(), sortop_z::operator()(), sortop_y::operator()(), sortop_x::operator()(), pairlistFromAll(), Patch::positionsReady(), HomePatch::positionsReady(), ComputeGlobal::recvResults(), Sequencer::scalePositionsVelocities(), SELF(), Sequencer::submitMinimizeReductions(), and Sequencer::submitReductions().

short CompAtom::vdwType

Definition at line 55 of file NamdTypes.h.

Referenced by ExclElem::computeForce(), WorkDistrib::createAtomLists(), ComputeQM::doWork(), ComputeNonbondedCUDA::doWork(), Patch::positionsReady(), ComputeQM::processFullQM(), and HomePatch::qmSwapAtoms().


The documentation for this struct was generated from the following file:
Generated on Wed Sep 20 01:17:16 2017 for NAMD by  doxygen 1.4.7