qmSolvData Class Reference

Public Member Functions
	qmSolvData ()
	qmSolvData (int newResID, int newBegAtm, int newSize)
	qmSolvData (int newResID, int newBegAtm, int newSize, const char *newSegName, Real newQMID)
bool	operator< (const qmSolvData &ref)
bool	operator== (const qmSolvData &ref)

Public Attributes
char	segName [5]
int	resID
int	begAtmID
int	size
std::vector< int >	atmIDs
Real	qmGrpID

Detailed Description

Definition at line 46 of file MoleculeQM.C.

Constructor & Destructor Documentation

qmSolvData::qmSolvData ( )

inline

Definition at line 53 of file MoleculeQM.C.

: resID(-1), begAtmID(-1), size(0) {}

qmSolvData::qmSolvData ( int  newResID, int  newBegAtm, int  newSize  )

inline

Definition at line 54 of file MoleculeQM.C.

References begAtmID, resID, and size.

                                                         {
        resID = newResID;
        begAtmID = newBegAtm;
        size = newSize;
    }

qmSolvData::qmSolvData ( int  newResID, int  newBegAtm, int  newSize, const char *  newSegName, Real  newQMID  )

inline

Definition at line 59 of file MoleculeQM.C.

References atmIDs, begAtmID, qmGrpID, resID, segName, and size.

                                                     {
        resID = newResID;
        begAtmID = newBegAtm;
        size = newSize;
        strncpy(segName, newSegName,5);
        atmIDs.push_back(newBegAtm) ;
        qmGrpID = newQMID;
    }

Member Function Documentation

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

inline

Definition at line 69 of file MoleculeQM.C.

References begAtmID.

{return begAtmID < ref.begAtmID;}

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

inline

Definition at line 70 of file MoleculeQM.C.

References begAtmID.

{return begAtmID == ref.begAtmID;}

Member Data Documentation

std::vector<int> qmSolvData::atmIDs

Definition at line 50 of file MoleculeQM.C.

Referenced by Molecule::prepare_qm(), and qmSolvData().

int qmSolvData::begAtmID

Definition at line 49 of file MoleculeQM.C.

Referenced by operator<(), operator==(), and qmSolvData().

Real qmSolvData::qmGrpID

Definition at line 51 of file MoleculeQM.C.

Referenced by qmSolvData().

int qmSolvData::resID

Definition at line 49 of file MoleculeQM.C.

Referenced by qmSolvData().

char qmSolvData::segName[5]

Definition at line 48 of file MoleculeQM.C.

Referenced by qmSolvData().

int qmSolvData::size

Definition at line 49 of file MoleculeQM.C.

Referenced by qmSolvData().

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

• MoleculeQM.C