_atoms | setOfAtoms | [protected] |
_numberOfAA | setOfAtoms | [protected] |
_numberOfAtoms | setOfAtoms | [protected] |
_numberOfFragments | setOfAtoms | [protected] |
atomName(const int i) | setOfAtoms | [inline] |
buildGravityCenter(double *G) | setOfAtoms | |
buildIinertialMatrix(double *coordG) | setOfAtoms | |
copyFrom(const int beginAtom, const int EndAtom, const setOfAtoms &atoms) | setOfAtoms | |
findMinMax(double *atomMin, double *atomMax) | setOfAtoms | |
findNumberOfAtoms(std::ifstream &data) | setOfAtoms | |
fixConnectivity(const std::vector< int > &reOrder) | setOfAtoms | |
fragmentName(const int i) const | setOfAtoms | [inline] |
fragmentName(const int i) | setOfAtoms | [inline] |
getAtomName(const int i) const | setOfAtoms | [inline] |
getElement(const int i) const | setOfAtoms | [inline] |
getElement(const int i) | setOfAtoms | [inline] |
getName(const int i) const | setOfAtoms | [inline] |
getNumberOfAtoms() const | setOfAtoms | [inline] |
getNumberOfFragments() | setOfAtoms | |
numberOfAA() const | setOfAtoms | [inline] |
numberOfAtoms() const | setOfAtoms | [inline] |
numberOfFragements() const | setOfAtoms | [inline] |
numberOfFragments() const | setOfAtoms | [inline] |
readQCIFile(std::ifstream &data) | setOfAtoms | |
readXYZFile(std::ifstream &data) | setOfAtoms | |
reset() | setOfAtoms | |
setElement(const int i) | setOfAtoms | [inline] |
setNumberOfAtoms(const int size) | setOfAtoms | |
setOfAtoms() | setOfAtoms | |
setOfAtoms(const int size) | setOfAtoms | |
swap(const int i, const int j) | setOfAtoms | |
TelementBase typedef | setOfAtoms | |
writeQCIFile(std::ofstream &out, std::vector< int > &index) | setOfAtoms | |
writeQCIFile(std::ofstream &out) | setOfAtoms | |
writeVMDFile(std::ofstream &out, const std::vector< std::string > &color) | setOfAtoms | |
writeXYZFile(std::ofstream &out, std::vector< int > &index) | setOfAtoms | |
writeXYZFile(std::ofstream &out) | setOfAtoms | |
writeXYZFile(std::ofstream &out, double *H) | setOfAtoms | |
writeXYZFile(std::ofstream &out, double *H, const std::vector< int > &index) | setOfAtoms | |
writeXYZPosition(std::ofstream &out, double *H) | setOfAtoms | |
~setOfAtoms() | setOfAtoms | |