Molecule Class Reference

Representation of a molecule as a set of nuclei and total charge. More...

#include <molecule.h>

List of all members.

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


Detailed Description

Representation of a molecule as a set of nuclei and total charge.

It provides I/O methods and basic manipulation routines.


Constructor & Destructor Documentation

Molecule::Molecule (  )  [inline]


Member Function Documentation

void Molecule::addAtom ( ergo_real  c,
ergo_real  x,
ergo_real  y,
ergo_real  z 
) [inline]

void Molecule::getExtremeInternuclearDistances ( ergo_real minDist,
ergo_real maxDist 
) const

Compute smallest and largest internuclear distances.

ergo_real Molecule::getNuclearElectricFieldEnergy ( const Vector3D electricField  )  const

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.


Member Data Documentation

Atom Molecule::atoms[MAX_NO_OF_ATOMS]

const int Molecule::MAX_NO_OF_ATOMS = 200000 [static]

ergo_real Molecule::netCharge

int Molecule::noOfAtoms


The documentation for this class was generated from the following files:
Generated on Wed Nov 21 09:32:02 2012 for ergo by  doxygen 1.4.7