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MolData Class Reference

List of all members.

Public Methods

 MolData ()
 ~MolData ()
void wrapCoords (const AtomGrid *grid)
AtomListfindAtomsGrid (const AtomGrid *grid)
double getRadius () const
double getActualRadius () const

Static Public Methods

MolData * readFile (const char *fname, double gridspacing, double radius, double threshold)
MolData * readData (const int *indx, const float *coords, const int count, const Vector3D o, const Vector3D a, const Vector3D b, const Vector3D c, const double gridspacing, const double radius, const double threshold, const bool periodic)

Public Attributes

double gridspacing
double radius
double threshold
double actual_radius
Vector3D origin
Vector3D basisa
Vector3D basisb
Vector3D basisc
int count
AtomDatacoords
bool periodic

Constructor & Destructor Documentation

MolData::MolData   [inline]
 

Definition at line 146 of file MeasureSurface.C.

References coords.

MolData::~MolData   [inline]
 

Definition at line 150 of file MeasureSurface.C.

References coords.


Member Function Documentation

AtomList * MolData::findAtomsGrid const AtomGrid   grid
 

Definition at line 1237 of file MeasureSurface.C.

References AtomList::add, AtomData::coord, coords, count, AtomGrid::findAtomBox, GridList::get, AtomGrid::get_cell, AtomGrid::get_cijk, AtomGrid::get_cna, AtomGrid::get_cnb, AtomGrid::get_cnc, AtomGrid::get_ijk, AtomGrid::get_na, AtomGrid::get_nb, AtomGrid::get_nc, AtomGrid::get_xyz, getActualRadius, GridList::getNum, Vector3D::length2, periodic, radius, Vector3D::x, Vector3D::y, and Vector3D::z.

Referenced by measure_surface_int, and msmain.

double MolData::getActualRadius   const [inline]
 

Definition at line 170 of file MeasureSurface.C.

References actual_radius.

Referenced by AtomGrid::AtomGrid, and findAtomsGrid.

double MolData::getRadius   const [inline]
 

Definition at line 169 of file MeasureSurface.C.

References radius.

Referenced by AtomGrid::build.

MolData * MolData::readData const int *    indx,
const float *    coords,
const int    count,
const Vector3D    o,
const Vector3D    a,
const Vector3D    b,
const Vector3D    c,
const double    gridspacing,
const double    radius,
const double    threshold,
const bool    periodic
[static]
 

Definition at line 599 of file MeasureSurface.C.

References actual_radius, basisa, basisb, basisc, AtomData::coord, coords, count, data, gridspacing, gridspacing, AtomData::index, origin, periodic, radius, threshold, threshold, Vector3D::x, Vector3D::y, and Vector3D::z.

Referenced by measure_surface_int.

MolData * MolData::readFile const char *    fname,
double    gridspacing,
double    radius,
double    threshold
[static]
 

Definition at line 550 of file MeasureSurface.C.

References actual_radius, basisa, basisb, basisc, AtomData::coord, coords, count, data, gridspacing, gridspacing, AtomData::index, NULL, origin, radius, threshold, threshold, Vector3D::x, Vector3D::y, and Vector3D::z.

Referenced by msmain.

void MolData::wrapCoords const AtomGrid   grid
 

Definition at line 637 of file MeasureSurface.C.

References AtomData::coord, coords, count, and AtomGrid::wrap_xyz.

Referenced by measure_surface_int, and msmain.


Member Data Documentation

double MolData::actual_radius
 

Definition at line 175 of file MeasureSurface.C.

Referenced by getActualRadius, readData, and readFile.

Vector3D MolData::basisa
 

Definition at line 177 of file MeasureSurface.C.

Referenced by AtomGrid::AtomGrid, readData, and readFile.

Vector3D MolData::basisb
 

Definition at line 178 of file MeasureSurface.C.

Referenced by AtomGrid::AtomGrid, readData, and readFile.

Vector3D MolData::basisc
 

Definition at line 179 of file MeasureSurface.C.

Referenced by AtomGrid::AtomGrid, readData, and readFile.

AtomData* MolData::coords
 

Definition at line 181 of file MeasureSurface.C.

Referenced by AtomGrid::build, findAtomsGrid, MolData, readData, readFile, wrapCoords, and ~MolData.

int MolData::count
 

Definition at line 180 of file MeasureSurface.C.

Referenced by AtomGrid::build, findAtomsGrid, readData, readFile, and wrapCoords.

double MolData::gridspacing
 

Definition at line 172 of file MeasureSurface.C.

Referenced by AtomGrid::AtomGrid, readData, and readFile.

Vector3D MolData::origin
 

Definition at line 176 of file MeasureSurface.C.

Referenced by AtomGrid::AtomGrid, readData, and readFile.

bool MolData::periodic
 

Definition at line 182 of file MeasureSurface.C.

Referenced by AtomGrid::AtomGrid, findAtomsGrid, and readData.

double MolData::radius
 

Definition at line 173 of file MeasureSurface.C.

Referenced by findAtomsGrid, getRadius, readData, and readFile.

double MolData::threshold
 

Definition at line 174 of file MeasureSurface.C.

Referenced by readData, and readFile.


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