Public Attributes | List of all members
FullAtom Struct Reference

#include <NamdTypes.h>

Inheritance diagram for FullAtom:
CompAtom CompAtomExt InputAtom

Public Attributes

Velocity velocity
Position fixedPosition
double recipMass
Mass mass
union {
   Real   langevinParam
int32 status
Transform transform
int migrationGroupSize
Real rigidBondLength
- Public Attributes inherited from CompAtom
Position position
Charge charge
short vdwType
unsigned char partition
unsigned int nonbondedGroupSize: 3
unsigned int hydrogenGroupSize: 4
unsigned int isWater: 1
- Public Attributes inherited from CompAtomExt
int sortOrder
int id: 30
unsigned int atomFixed: 1
unsigned int groupFixed: 1

Detailed Description

Definition at line 100 of file NamdTypes.h.

Member Data Documentation

union { ... }
Position FullAtom::fixedPosition
Real FullAtom::langevinParam
Mass FullAtom::mass
int FullAtom::migrationGroupSize

Definition at line 117 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists(), 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 103 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists().

Real FullAtom::rigidBondLength
int32 FullAtom::status

Definition at line 115 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists().

Transform FullAtom::transform
Velocity FullAtom::velocity

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