NAMD
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
 
}; 
 
union {
   PerAtomFlags   flags
 
   int32   status
 Atom status bit fields defined in structures.h. More...
 
}; 
 
Transform transform
 
int32 migrationGroupSize
 
Real rigidBondLength
 
- Public Attributes inherited from CompAtom
Position position
 
Charge charge
 
int16 vdwType
 
uint8 partition
 
uint8 nonbondedGroupSize: 3
 
uint8 hydrogenGroupSize: 4
 
uint8 isWater: 1
 
- Public Attributes inherited from CompAtomExt
int32 sortOrder
 
uint32 id: 30
 
uint32 atomFixed: 1
 
uint32 groupFixed: 1
 

Detailed Description

Definition at line 200 of file NamdTypes.h.

Member Data Documentation

◆ @68

union { ... }

◆ @70

union { ... }

◆ fixedPosition

Position FullAtom::fixedPosition

◆ flags

PerAtomFlags FullAtom::flags

Definition at line 216 of file NamdTypes.h.

◆ langevinParam

Real FullAtom::langevinParam

◆ mass

Mass FullAtom::mass

◆ migrationGroupSize

int32 FullAtom::migrationGroupSize

◆ recipMass

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 203 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists().

◆ rigidBondLength

Real FullAtom::rigidBondLength

◆ status

int32 FullAtom::status

Atom status bit fields defined in structures.h.

Definition at line 217 of file NamdTypes.h.

Referenced by WorkDistrib::createAtomLists().

◆ transform

Transform FullAtom::transform

◆ velocity

Velocity FullAtom::velocity

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