ComputeQMAtom Struct Reference

List of all members.

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 65 of file ComputeQM.C.


Constructor & Destructor Documentation

ComputeQMAtom::ComputeQMAtom (  )  [inline]

Definition at line 72 of file ComputeQM.C.

00072                     : position(0), charge(0), id(-1), qmGrpID(-1), 
00073                         homeIndx(-1), vdwType(0) {}

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

Definition at line 74 of file ComputeQM.C.

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

00075                                                            {
00076         position = posInit;
00077         charge = chrgInit;
00078         id = idInit;
00079         qmGrpID = qmInit;
00080         homeIndx = hiInit;
00081         vdwType = newvdwType;
00082     }

ComputeQMAtom::ComputeQMAtom ( const ComputeQMAtom ref  )  [inline]

Definition at line 83 of file ComputeQM.C.

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

00083                                             {
00084         position = ref.position;
00085         charge = ref.charge;
00086         id = ref.id;
00087         qmGrpID = ref.qmGrpID;
00088         homeIndx = ref.homeIndx;
00089         vdwType = ref.vdwType;
00090     }


Member Data Documentation

float ComputeQMAtom::charge

Definition at line 67 of file ComputeQM.C.

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

int ComputeQMAtom::homeIndx

Definition at line 70 of file ComputeQM.C.

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

int ComputeQMAtom::id

Definition at line 68 of file ComputeQM.C.

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

Position ComputeQMAtom::position

Definition at line 66 of file ComputeQM.C.

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

Real ComputeQMAtom::qmGrpID

Definition at line 69 of file ComputeQM.C.

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

int ComputeQMAtom::vdwType

Definition at line 71 of file ComputeQM.C.

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


The documentation for this struct was generated from the following file:
Generated on Wed Sep 20 01:17:17 2017 for NAMD by  doxygen 1.4.7