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MolData Class Reference

List of all members.

Public Methods
	MolData ()
	~MolData ()
void	wrapCoords (const AtomGrid *grid)
AtomList *	findAtomsGrid (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
AtomData *	coords
bool	periodic

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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.

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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.

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

• MeasureSurface.C

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