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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 GridListget_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)

Constructor & Destructor Documentation

AtomGrid::AtomGrid const MolData   mdata
 

Definition at line 795 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 358 of file MeasureSurface.C.


Member Function Documentation

void AtomGrid::build const MolData   mol_data
 

Definition at line 1035 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 992 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 374 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 481 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 431 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 515 of file MeasureSurface.C.

Referenced by MolData::findAtomsGrid.

int AtomGrid::get_cnb   const [inline]
 

Definition at line 516 of file MeasureSurface.C.

Referenced by MolData::findAtomsGrid.

int AtomGrid::get_cnc   const [inline]
 

Definition at line 517 of file MeasureSurface.C.

Referenced by MolData::findAtomsGrid.

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

Definition at line 409 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 511 of file MeasureSurface.C.

Referenced by MolData::findAtomsGrid.

int AtomGrid::get_nb   const [inline]
 

Definition at line 512 of file MeasureSurface.C.

Referenced by MolData::findAtomsGrid.

int AtomGrid::get_nc   const [inline]
 

Definition at line 513 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 467 of file MeasureSurface.C.

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

Definition at line 456 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 1142 of file MeasureSurface.C.

References get.

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

Definition at line 941 of file MeasureSurface.C.

References n.

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

Definition at line 393 of file MeasureSurface.C.

Referenced by build.

void AtomGrid::store char *    fname
 

Definition at line 1161 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 489 of file MeasureSurface.C.

References get_ijk, get_xyz, Vector3D::x, Vector3D::y, and Vector3D::z.

Referenced by MolData::wrapCoords.


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