NAMD
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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 |
Definition at line 46 of file MoleculeQM.C.
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inline |
Definition at line 53 of file MoleculeQM.C.
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inline |
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inline |
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inline |
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inline |
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().