_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] |