| _connect | QCAtoms | [protected] |
| _fragName | QCAtoms | [protected] |
| _nbAA | QCAtoms | [protected] |
| _nbLinks | QCAtoms | [protected] |
| allocateAtoms(int nb) | QCAtoms | [inline] |
| allocateCells(const int size) | QCOrdering | [inline, protected] |
| allocateDisps(void) | QCAtoms | [inline] |
| asBase(void) | QCSystem | [inline, protected] |
| asBase(void) const | QCSystem | [inline, protected] |
| atoms | QCAtoms | [protected] |
| atomType | QCAtoms | [protected] |
| buildGravityCenter(QCPoint3D &G) const | QCAtoms | [inline] |
| cells | QCOrdering | [protected] |
| DIMENSION | QCAtoms | [static] |
| displayDisps(ostream &out) | QCAtoms | |
| disps | QCAtoms | [protected] |
| distance(int i, int j) const | QCSystem | [inline] |
| divDisps(QCFloat val) | QCAtoms | [inline] |
| findMinMax(QCPoint3D &atomMin, QCPoint3D &atomMax) const | QCAtoms | [inline] |
| fragName(const int i) | QCAtoms | [inline] |
| fragTab | QCAtoms | [protected] |
| getAtoms(void) const | QCAtoms | [inline] |
| getConnectivity(const int i) | QCAtoms | [inline] |
| getCoordsAt(int index) const | QCAtoms | [inline] |
| getDispAt(int index, QCPoint3D &p) const | QCAtoms | [inline] |
| getFirstAOAt(const int i) const | QCOrdering | [inline] |
| getFragment(int index) const | QCAtoms | [inline] |
| getNbAA(void) const | QCAtoms | [inline] |
| getNbAtomicOrbitals(void) const | QCSystem | [inline] |
| getNbAtoms(void) const | QCAtoms | [inline] |
| getNbElectrons(void) const | QCSystem | [inline] |
| getNbFrags(void) const | QCAtoms | [inline] |
| getNbLinks(void) const | QCAtoms | [inline] |
| getOrderingCells(void) const | QCOrdering | [inline] |
| getParamIndexAt(const int i) const | QCOrdering | [inline] |
| getPointAt(int index, QCPoint3D &p) const | QCAtoms | [inline] |
| getSpinMultiplicity(void) const | QCSystem | [inline] |
| getSystemCharge(void) const | QCSystem | [inline] |
| getType(int index) const | QCAtoms | [inline] |
| getZone(int) const | QCSystem | [inline] |
| incrXDisp(int idx, QCFloat val) | QCAtoms | [inline] |
| incrYDisp(int idx, QCFloat val) | QCAtoms | [inline] |
| incrZDisp(int idx, QCFloat val) | QCAtoms | [inline] |
| init(const TPParam *__restrict__ parameters, int nbAtomTypes) | QCSystem | [inline] |
| nbAtomicOrbitals | QCSystem | [protected] |
| nbAtoms | QCAtoms | [protected] |
| nbElectrons | QCSystem | [protected] |
| nbFrags | QCAtoms | [protected] |
| operator<<(ostream &out, const QCSystem &system) | QCSystem | [friend] |
| QCAtoms(void) | QCAtoms | [inline] |
| QCAtoms(int nb) | QCAtoms | [inline] |
| QCOrdering(void) | QCOrdering | [inline, protected] |
| QCReader class | QCSystem | [friend] |
| QCSystem(void) | QCSystem | |
| resetDisps(void) | QCAtoms | [inline] |
| setFirstAOAt(const int i, const int val) | QCOrdering | [inline] |
| setFragment(int index, int fragNumber) | QCAtoms | [inline, protected] |
| setNbAA(const int n) | QCAtoms | [inline] |
| setNbAtomicOrbitals(const int &val) | QCSystem | [inline] |
| setNbElectrons(const int &val) | QCSystem | [inline] |
| setNbLinks(const int nbLink) | QCAtoms | [inline] |
| setParamIndexAt(const int i, const int val) | QCOrdering | [inline] |
| setParamIndexes(const TPParam *__restrict__ parameters, int nbAtomTypes) | QCSystem | [protected] |
| setParamIndexes(const TPParam *QCRestrict parameters, int nbAtomTypes) | QCSystem | |
| setPointAt(int index, const QCFloat *array) | QCAtoms | [inline, protected] |
| setPointAt(int index, const QCPoint3D &p) | QCAtoms | [inline, protected] |
| setSpinMultiplicity(const int &val) | QCSystem | [inline] |
| setSystemCharge(const int &val) | QCSystem | [inline] |
| setSystemNumbers(const TPParam *__restrict__ parameters) | QCSystem | [protected] |
| setSystemNumbers(const TPParam *QCRestrict parameters) | QCSystem | |
| setType(int index, int type) | QCAtoms | [inline, protected] |
| spinMultiplicity | QCSystem | [protected] |
| swap(const int index1, const int index2) | QCAtoms | [inline] |
| systemCharge | QCSystem | [protected] |
| writeQCIAtomicSystem(std::ofstream &out) | QCSystem | |
| ~QCAtoms(void) | QCAtoms | [inline, virtual] |
| ~QCOrdering(void) | QCOrdering | [inline, protected] |
| ~QCSystem(void) | QCSystem | [inline, virtual] |