ComputeQMAtom Struct Reference

Public Member Functions
	ComputeQMAtom ()
	ComputeQMAtom (Position posInit, float chrgInit, int idInit, Real qmInit, int hiInit, int newvdwType)
	ComputeQMAtom (const ComputeQMAtom &ref)

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

Detailed Description

Definition at line 66 of file ComputeQM.C.

Constructor & Destructor Documentation

ComputeQMAtom() [1/3]

ComputeQMAtom::ComputeQMAtom ( )

inline

Definition at line 73 of file ComputeQM.C.

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

ComputeQMAtom() [2/3]

ComputeQMAtom::ComputeQMAtom ( Position  posInit, float  chrgInit, int  idInit, Real  qmInit, int  hiInit, int  newvdwType  )

inline

Definition at line 75 of file ComputeQM.C.

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

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

ComputeQMAtom() [3/3]

ComputeQMAtom::ComputeQMAtom ( const ComputeQMAtom &  ref )

inline

Definition at line 84 of file ComputeQM.C.

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

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

Member Data Documentation

charge

float ComputeQMAtom::charge

Definition at line 68 of file ComputeQM.C.

Referenced by ComputeQMAtom(), ComputeQM::doWork(), ComputeQMMgr::recvPartQM(), and ComputeQMMgr::recvPntChrg().

homeIndx

int ComputeQMAtom::homeIndx

Definition at line 71 of file ComputeQM.C.

Referenced by ComputeQMAtom(), ComputeQM::doWork(), and ComputeQMMgr::recvPartQM().

id

int ComputeQMAtom::id

Definition at line 69 of file ComputeQM.C.

Referenced by ComputeQMAtom(), custom_ComputeQMAtom_Less(), ComputeQM::doWork(), ComputeQMMgr::procQMRes(), and ComputeQMMgr::recvPartQM().

position

Position ComputeQMAtom::position

Definition at line 67 of file ComputeQM.C.

Referenced by ComputeQMAtom(), ComputeQM::doWork(), ComputeQM::processFullQM(), ComputeQMMgr::procQMRes(), and ComputeQMMgr::recvPartQM().

qmGrpID

Real ComputeQMAtom::qmGrpID

Definition at line 70 of file ComputeQM.C.

Referenced by ComputeQMAtom(), ComputeQM::doWork(), ComputeQM::processFullQM(), and ComputeQMMgr::recvPartQM().

vdwType

int ComputeQMAtom::vdwType

Definition at line 72 of file ComputeQM.C.

Referenced by ComputeQMAtom(), and ComputeQM::doWork().

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

• ComputeQM.C