FullAtom Struct Reference

#include <NamdTypes.h>

Inheritance diagram for FullAtom:

CompAtom CompAtomExt InputAtom List of all members.

Public Attributes

Velocity velocity
Position fixedPosition
Mass mass
union {
   Real   langevinParam
}; 
int32 status
Transform transform
int migrationGroupSize
Real rigidBondLength

Detailed Description

Definition at line 98 of file NamdTypes.h.


Member Data Documentation

union { ... }

Position FullAtom::fixedPosition

Definition at line 100 of file NamdTypes.h.

Referenced by Sequencer::berendsenPressure(), Sequencer::calcFixVirial(), WorkDistrib::createAtomLists(), ComputeRestraints::doForce(), Sequencer::langevinPiston(), and PatchMgr::moveAtom().

Real FullAtom::langevinParam

Definition at line 103 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists(), Sequencer::langevinVelocitiesBBK1(), and Sequencer::langevinVelocitiesBBK2().

Mass FullAtom::mass

Definition at line 101 of file NamdTypes.h.

Referenced by Sequencer::berendsenPressure(), Sequencer::calcKineticEnergy(), WorkDistrib::createAtomLists(), Sequencer::langevinPiston(), Sequencer::langevinVelocitiesBBK2(), Sequencer::multigratorPressure(), Sequencer::multigratorTemperature(), ComputeQM::processFullQM(), Sequencer::reassignVelocities(), ComputeGlobal::recvResults(), Sequencer::reinitVelocities(), Sequencer::scalePositionsVelocities(), Sequencer::submitHalfstep(), Sequencer::submitMomentum(), and Sequencer::submitReductions().

int FullAtom::migrationGroupSize

Definition at line 110 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists().

Real FullAtom::rigidBondLength

Definition at line 111 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists().

int32 FullAtom::status

Definition at line 108 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists().

Transform FullAtom::transform

Definition at line 109 of file NamdTypes.h.

Referenced by Sequencer::berendsenPressure(), WorkDistrib::createAtomLists(), ComputeGridForce::do_calc(), Sequencer::langevinPiston(), PatchMgr::moveAtom(), ComputeQM::processFullQM(), and ComputeGlobal::recvResults().

Velocity FullAtom::velocity

Definition at line 99 of file NamdTypes.h.

Referenced by HomePatch::addForceToMomentum(), HomePatch::addForceToMomentum3(), HomePatch::addVelocityToPosition(), Sequencer::calcKineticEnergy(), WorkDistrib::createAtomLists(), Sequencer::langevinPiston(), Sequencer::langevinVelocities(), Sequencer::langevinVelocitiesBBK1(), Sequencer::langevinVelocitiesBBK2(), Sequencer::multigratorPressure(), Sequencer::multigratorTemperature(), Sequencer::newMinimizeDirection(), Sequencer::reinitVelocities(), Sequencer::scalePositionsVelocities(), Sequencer::submitHalfstep(), Sequencer::submitMinimizeReductions(), Sequencer::submitReductions(), and Sequencer::tcoupleVelocities().


The documentation for this struct was generated from the following file:
Generated on Sat Sep 23 01:17:19 2017 for NAMD by  doxygen 1.4.7