QMAtomData Struct Reference

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 296 of file ComputeQM.C.

Constructor & Destructor Documentation

QMAtomData() [1/2]

QMAtomData::QMAtomData ( )

inline

Definition at line 304 of file ComputeQM.C.

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

QMAtomData() [2/2]

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

inline

Definition at line 306 of file ComputeQM.C.

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

                                                {
        position = posInit;
        charge = chrgInit;
        id = idInit;
        bountToIndx = bountToIndxInit;
        type = newType;
        strncpy(element,elementInit,3);
        dist = newDist;
    }

Member Data Documentation

bountToIndx

int QMAtomData::bountToIndx

Definition at line 300 of file ComputeQM.C.

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

charge

float QMAtomData::charge

Definition at line 298 of file ComputeQM.C.

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

dist

Real QMAtomData::dist

Definition at line 303 of file ComputeQM.C.

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

element

char QMAtomData::element[3]

Definition at line 302 of file ComputeQM.C.

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

id

int QMAtomData::id

Definition at line 299 of file ComputeQM.C.

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

position

Position QMAtomData::position

Definition at line 297 of file ComputeQM.C.

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

type

int QMAtomData::type

Definition at line 301 of file ComputeQM.C.

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

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

• ComputeQM.C