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AtomGrid Class Reference

List of all members.

Public Methods
	AtomGrid (const MolData *mdata)
	~AtomGrid ()
bool	get (const int i, const int j, const int k) const
int	set (const int i, const int j, const int k)
Vector3D	get_ijk (const Vector3D vv) const
void	get_cijk (const Vector3D vv, int &i, int &j, int &k) const
Vector3D	get_xyz (const Vector3D ijk) const
Vector3D	get_xyz (const int i, const int j, const int k) const
const GridList *	get_cell (const int i, const int j, const int k) const
Vector3D	wrap_xyz (const Vector3D xyz) const
int	get_na () const
int	get_nb () const
int	get_nc () const
int	get_cna () const
int	get_cnb () const
int	get_cnc () const
Vector3D	findAtomBox (const double radius) const
void	build (const MolData *mol_data)
void	store (char *fname)
void	print ()
Static Public Methods
int *	scramble_array (const int n)

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Constructor & Destructor Documentation

AtomGrid::AtomGrid (  const MolData *    mdata )

Definition at line 794 of file MeasureSurface.C. References MolData::basisa, MolData::basisb, MolData::basisc, findAtomBox, MolData::getActualRadius, MolData::gridspacing, Vector3D::length, MolData::origin, MolData::periodic, Vector3D::x, Vector3D::y, and Vector3D::z.

AtomGrid::~AtomGrid (    )  [inline]

Definition at line 359 of file MeasureSurface.C.

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Member Function Documentation

void AtomGrid::build (  const MolData *    mol_data )

Definition at line 1031 of file MeasureSurface.C. References AtomData::coord, MolData::coords, MolData::count, findAtomBox, get, get_ijk, get_xyz, MolData::getRadius, Vector3D::length2, set, Vector3D::x, Vector3D::y, and Vector3D::z. Referenced by measure_surface_int, and msmain.

Vector3D AtomGrid::findAtomBox (  const double    radius )  const

Definition at line 988 of file MeasureSurface.C. References get_ijk, Vector3D::x, Vector3D::y, and Vector3D::z. Referenced by AtomGrid, build, and MolData::findAtomsGrid.

bool AtomGrid::get (  const int    i, const int    j, const int    k )  const [inline]

Definition at line 375 of file MeasureSurface.C. References AtomGridCell::get. Referenced by build, print, and store.

const GridList* AtomGrid::get_cell (  const int    i, const int    j, const int    k )  const [inline]

Definition at line 482 of file MeasureSurface.C. Referenced by MolData::findAtomsGrid.

void AtomGrid::get_cijk (  const Vector3D    vv, int &    i, int &    j, int &    k )  const [inline]

Definition at line 432 of file MeasureSurface.C. References get_ijk, Vector3D::x, Vector3D::y, and Vector3D::z. Referenced by MolData::findAtomsGrid.

int AtomGrid::get_cna (    )  const [inline]

Definition at line 516 of file MeasureSurface.C. Referenced by MolData::findAtomsGrid.

int AtomGrid::get_cnb (    )  const [inline]

Definition at line 517 of file MeasureSurface.C. Referenced by MolData::findAtomsGrid.

int AtomGrid::get_cnc (    )  const [inline]

Definition at line 518 of file MeasureSurface.C. Referenced by MolData::findAtomsGrid.

Vector3D AtomGrid::get_ijk (  const Vector3D    vv )  const [inline]

Definition at line 410 of file MeasureSurface.C. References Vector3D::x, Vector3D::y, and Vector3D::z. Referenced by build, findAtomBox, MolData::findAtomsGrid, get_cijk, and wrap_xyz.

int AtomGrid::get_na (    )  const [inline]

Definition at line 512 of file MeasureSurface.C. Referenced by MolData::findAtomsGrid.

int AtomGrid::get_nb (    )  const [inline]

Definition at line 513 of file MeasureSurface.C. Referenced by MolData::findAtomsGrid.

int AtomGrid::get_nc (    )  const [inline]

Definition at line 514 of file MeasureSurface.C. Referenced by MolData::findAtomsGrid.

Vector3D AtomGrid::get_xyz (  const int    i, const int    j, const int    k )  const [inline]

Definition at line 468 of file MeasureSurface.C.

Vector3D AtomGrid::get_xyz (  const Vector3D    ijk )  const [inline]

Definition at line 457 of file MeasureSurface.C. References Vector3D::x, Vector3D::y, and Vector3D::z. Referenced by build, MolData::findAtomsGrid, store, and wrap_xyz.

void AtomGrid::print (    )

Definition at line 1134 of file MeasureSurface.C. References get.

int * AtomGrid::scramble_array (  const int    n )  [static]

Definition at line 938 of file MeasureSurface.C.

int AtomGrid::set (  const int    i, const int    j, const int    k )  [inline]

Definition at line 394 of file MeasureSurface.C. Referenced by build.

void AtomGrid::store (  char *    fname )

Definition at line 1153 of file MeasureSurface.C. References get, get_xyz, NULL, Vector3D::x, Vector3D::y, and Vector3D::z.

Vector3D AtomGrid::wrap_xyz (  const Vector3D    xyz )  const [inline]

Definition at line 490 of file MeasureSurface.C. References get_ijk, get_xyz, Vector3D::x, Vector3D::y, and Vector3D::z. Referenced by MolData::wrapCoords.

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The documentation for this class was generated from the following file:

• MeasureSurface.C

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