#include <molecule.h>
Public Member Functions | |
Molecule () | |
void | addAtom (ergo_real c, ergo_real x, ergo_real y, ergo_real z) |
void | getExtremeInternuclearDistances (ergo_real &minDist, ergo_real &maxDist) const |
Compute smallest and largest internuclear distances. | |
ergo_real | getNuclearRepulsionEnergy () const |
Compute nuclear repulsion energy. | |
ergo_real | getNuclearElectricFieldEnergy (const Vector3D &electricField) const |
Compute nuclear energy in given electric field. | |
int | getNumberOfElectrons () const |
Compute total number of electrons. | |
int | setFromMoleculeFile (const char *fileName, int netCharge, char **basissetFile) |
Loads molecule from a given file name, assuming given net charge. | |
Public Attributes | |
Atom | atoms [MAX_NO_OF_ATOMS] |
ergo_real | netCharge |
int | noOfAtoms |
Static Public Attributes | |
static const int | MAX_NO_OF_ATOMS = 200000 |
It provides I/O methods and basic manipulation routines.
Molecule::Molecule | ( | ) | [inline] |
Compute smallest and largest internuclear distances.
Compute nuclear energy in given electric field.
ergo_real Molecule::getNuclearRepulsionEnergy | ( | ) | const |
Compute nuclear repulsion energy.
int Molecule::getNumberOfElectrons | ( | ) | const |
Compute total number of electrons.
The result is sum of atomic charges plus netCharge.
int Molecule::setFromMoleculeFile | ( | const char * | fileName, | |
int | netCharge, | |||
char ** | basissetFile | |||
) |
Loads molecule from a given file name, assuming given net charge.
basissetFile will be set if the file contains basis set and basissetFile is NULL.
const int Molecule::MAX_NO_OF_ATOMS = 200000 [static] |