ComputeQMPntChrg Struct Reference

Public Member Functions
	ComputeQMPntChrg ()
	ComputeQMPntChrg (Position posInit, float chrgInit, int idInit, Real qmInit, int hiInit, Real newDist, Mass newM, int newvdwType)
	ComputeQMPntChrg (const ComputeQMPntChrg &ref)
bool	operator< (const ComputeQMPntChrg &ref)
bool	operator== (const ComputeQMPntChrg &ref)

Public Attributes
Position	position
float	charge
int	id
Real	qmGrpID
int	homeIndx
Real	dist
Mass	mass
int	vdwType

Detailed Description

Definition at line 125 of file ComputeQM.C.

Constructor & Destructor Documentation

ComputeQMPntChrg::ComputeQMPntChrg ( )

inline

Definition at line 134 of file ComputeQM.C.

                       : position(0), charge(0), id(-1), qmGrpID(-1), 
        homeIndx(-1), dist(0), mass(0), vdwType(0) {}

ComputeQMPntChrg::ComputeQMPntChrg ( Position  posInit, float  chrgInit, int  idInit, Real  qmInit, int  hiInit, Real  newDist, Mass  newM, int  newvdwType  )

inline

Definition at line 136 of file ComputeQM.C.

References charge, dist, homeIndx, mass, position, qmGrpID, and vdwType.

                                                {
        position = posInit;
        charge = chrgInit;
        id = idInit;
        qmGrpID = qmInit;
        homeIndx = hiInit;
        dist = newDist;
        mass = newM;
        vdwType = newvdwType;
    }

ComputeQMPntChrg::ComputeQMPntChrg ( const ComputeQMPntChrg &  ref )

inline

Definition at line 148 of file ComputeQM.C.

References charge, dist, homeIndx, id, mass, position, qmGrpID, and vdwType.

                                                  {
        position = ref.position;
        charge = ref.charge;
        id = ref.id;
        qmGrpID = ref.qmGrpID;
        homeIndx = ref.homeIndx;
        dist = ref.dist;
        mass = ref.mass;
        vdwType = ref.vdwType;
    }

Member Function Documentation

bool ComputeQMPntChrg::operator< ( const ComputeQMPntChrg &  ref )

inline

Definition at line 159 of file ComputeQM.C.

References id.

                                                 {
        return (id < ref.id);
    }

bool ComputeQMPntChrg::operator== ( const ComputeQMPntChrg &  ref )

inline

Definition at line 162 of file ComputeQM.C.

References id.

                                                  {
        return (id == ref.id) ;
    }

Member Data Documentation

float ComputeQMPntChrg::charge

Definition at line 127 of file ComputeQM.C.

Referenced by ComputeQMPntChrg(), and ComputeQMMgr::recvPartQM().

Real ComputeQMPntChrg::dist

Definition at line 131 of file ComputeQM.C.

Referenced by ComputeQMPntChrg(), and ComputeQMMgr::recvPartQM().

int ComputeQMPntChrg::homeIndx

Definition at line 130 of file ComputeQM.C.

Referenced by ComputeQMPntChrg(), and ComputeQMMgr::recvPartQM().

int ComputeQMPntChrg::id

Definition at line 128 of file ComputeQM.C.

Referenced by ComputeQMPntChrg(), operator<(), operator==(), ComputeQMMgr::procQMRes(), and ComputeQMMgr::recvPartQM().

Mass ComputeQMPntChrg::mass

Definition at line 132 of file ComputeQM.C.

Referenced by ComputeQMPntChrg(), and ComputeQMMgr::recvPartQM().

Position ComputeQMPntChrg::position

Definition at line 126 of file ComputeQM.C.

Referenced by ComputeQMPntChrg(), and ComputeQMMgr::recvPartQM().

Real ComputeQMPntChrg::qmGrpID

Definition at line 129 of file ComputeQM.C.

Referenced by ComputeQMPntChrg(), and ComputeQMMgr::recvPartQM().

int ComputeQMPntChrg::vdwType

Definition at line 133 of file ComputeQM.C.

Referenced by ComputeQMPntChrg(), and ComputeQMMgr::recvPartQM().

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

• ComputeQM.C