QMAtomData Struct Reference

List of all members.

Public Member Functions

 QMAtomData ()
 QMAtomData (Position posInit, float chrgInit, int idInit, int bountToIndxInit, int newType, char *elementInit, Real newDist)

Public Attributes

Position position
float charge
int id
int bountToIndx
int type
char element [3]
Real dist

Detailed Description

Definition at line 295 of file ComputeQM.C.


Constructor & Destructor Documentation

QMAtomData::QMAtomData (  )  [inline]

Definition at line 303 of file ComputeQM.C.

00303                  : position(0), charge(0), id(-1), bountToIndx(-1), 
00304                    type(-1), dist(0) {}

QMAtomData::QMAtomData ( Position  posInit,
float  chrgInit,
int  idInit,
int  bountToIndxInit,
int  newType,
char *  elementInit,
Real  newDist 
) [inline]

Definition at line 305 of file ComputeQM.C.

References bountToIndx, charge, dist, element, position, and type.

00307                                                 {
00308         position = posInit;
00309         charge = chrgInit;
00310         id = idInit;
00311         bountToIndx = bountToIndxInit;
00312         type = newType;
00313         strncpy(element,elementInit,3);
00314         dist = newDist;
00315     }


Member Data Documentation

int QMAtomData::bountToIndx

Definition at line 299 of file ComputeQM.C.

Referenced by QMAtomData(), and ComputeQMMgr::recvPntChrg().

float QMAtomData::charge

Definition at line 297 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), QMAtomData(), and ComputeQMMgr::recvPntChrg().

Real QMAtomData::dist

Definition at line 302 of file ComputeQM.C.

Referenced by QMAtomData(), and ComputeQMMgr::recvPntChrg().

char QMAtomData::element[3]

Definition at line 301 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), QMAtomData(), and ComputeQMMgr::recvPntChrg().

int QMAtomData::id

Definition at line 298 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().

Position QMAtomData::position

Definition at line 296 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), QMAtomData(), and ComputeQMMgr::recvPntChrg().

int QMAtomData::type

Definition at line 300 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), QMAtomData(), and ComputeQMMgr::recvPntChrg().


The documentation for this struct was generated from the following file:
Generated on Wed Nov 22 01:17:22 2017 for NAMD by  doxygen 1.4.7