Data Fields

sVatom Struct Reference
[Vatom class]

Contains public data members for Vatom class/module. More...

#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/vatom.h>

Data Fields

double position [3]
double radius
double charge
double partID
double epsilon
int id
char resName [VMAX_RECLEN]
char atomName [VMAX_RECLEN]

Detailed Description

Contains public data members for Vatom class/module.

Author:
Nathan Baker, David Gohara, Mike Schneiders

Definition at line 73 of file vatom.h.


Field Documentation

char atomName[VMAX_RECLEN]

Atom name from PDB/PDR file

Definition at line 87 of file vatom.h.

double charge

Atomic charge

Definition at line 77 of file vatom.h.

double epsilon

Epsilon value for WCA calculations

Definition at line 80 of file vatom.h.

int id

Atomic ID; this should be a unique non-negative integer assigned based on the index of the atom in a Valist atom array

Definition at line 82 of file vatom.h.

double partID

Partition value for assigning atoms to particular processors and/or partitions

Definition at line 78 of file vatom.h.

double position[3]

Atomic position

Definition at line 75 of file vatom.h.

double radius

Atomic radius

Definition at line 76 of file vatom.h.

char resName[VMAX_RECLEN]

Residue name from PDB/PQR file

Definition at line 86 of file vatom.h.


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