OBGridData Class Reference

Store values for numeric grids such as orbitals or electrostatic potential. More...

#include <openbabel/griddata.h>

Inheritance diagram for OBGridData:

List of all members.

Public Types
enum	Unit { BOHR, ANGSTROM, OTHER }
Public Member Functions
	OBGridData ()
	~OBGridData ()
virtual OBGenericData *	Clone (OBBase *) const
void	SetAttribute (const std::string &v)
void	SetOrigin (const DataOrigin s)
virtual const std::string &	GetAttribute () const
unsigned int	GetDataType () const
virtual const std::string &	GetValue () const
virtual DataOrigin	GetOrigin () const
Property Methods
void	GetAxes (double x[3], double y[3], double z[3]) const
vector3	GetXAxis () const
vector3	GetYAxis () const
vector3	GetZAxis () const
void	GetAxes (vector3 &v1, vector3 &v2, vector3 &v3) const
void	GetNumberOfPoints (int &nx, int &ny, int &nz) const
int	GetNumberOfPoints () const
void	GetNumberOfSteps (int steps[3]) const
std::vector< double >	GetValues () const
double	GetValue (int i, int j, int k) const
double	GetValue (vector3 pos) const
Unit	GetUnit () const
double	GetMinValue () const
double	GetMaxValue () const
vector3	GetOriginVector () const
void	GetOriginVector (double o[3]) const
vector3	GetMaxVector () const
bool	GetUnrestricted () const
int	GetNumSymmetries () const
Modification Methods
void	SetNumberOfPoints (int nx, int ny, int nz)
void	SetLimits (const vector3 &origin, const vector3 &x, const vector3 &y, const vector3 &z)
void	SetLimits (const double origin[3], const double x[3], const double y[3], const double z[3])
bool	SetValue (int i, int j, int k, double val)
void	SetValues (const std::vector< double > &v)
void	SetUnit (Unit u)
void	SetUnrestricted (bool u)
void	SetNumSymmetries (int s)
Protected Attributes
std::string	_attr
unsigned int	_type
DataOrigin	_source

---

Detailed Description

Store values for numeric grids such as orbitals or electrostatic potential.

Since:

version 2.2

See also:

OBFloatGrid

OBGridData facilitates attaching grids and cubes to molecular data. A "grid" is data representing some function f(x,y,z), such as a molecule's electrostatic potential or molecular orbitals. This need not be a "cube" even though this file format from Gaussian is frequently used. Axes need not be identical, and indeed do not need to be orthogonal.

Open Babel supports reading several types of grid file formats, including Gaussian cube, and OpenDX. The latter is notably used by the APBS program for numeric evaluation of molecular and protein electrostatic potential.

    OBGridData *gd = new OBGridData;
    gd->SetAttribute("Example Grid"); // the title of the grid -- e.g., for user display
    vector<int> voxels(3); // the number of voxels in each direction
    vector3 origin; // the beginning x, y, z coordinate of the grid
    vector<vector3> axes; // the xyz displacements for each of the grid axes
    ...
    gd->SetNumberOfPoints(voxels[0], voxels[1], voxels[2]);
    gd->SetLimits(origin, axes[0], axes[1], axes[2]);
    gd->SetUnit(OBGridData::ANGSTROM);
    gd->SetOrigin(fileformatInput); // i.e., is this data from a file or determined by Open Babel

    for (int k = 0; k < voxels[2]; ++k)
      for (int j = 0; j < voxels[1]; ++j)
        for (int i = 0; i < voxels[0]; ++i)
          {
            gd->SetValue(i, j, k,
                         grid[k*voxels[0]*voxels[1] + j*voxels[0] + i]);
          }

    mol->SetData(gd);

    if (mol->HasData(OBGenericDataType::GridData)) {
      vector<OBGenericData*> grids = mol->GetAllData(OBGenericDataType::GridData)
      // Output the name of the grid
      if (grids[0] != NULL)
        cout << grids[0]->GetAttribute();
    }

---

Member Enumeration Documentation

enum Unit

Unit of measure for grid spacings.

Enumerator:

BOHR
ANGSTROM
OTHER

---

Constructor & Destructor Documentation

OBGridData

(

)

Constructor.

~OBGridData

(

)

Destructor.

---

Member Function Documentation

void GetAxes	(	double	x[3],
		double	y[3],
		double	z[3]
	)		const

Returns:

the three axes parallel to the grid edges. The length of the returned vector is the step along that direction.

vector3 GetXAxis

(

)

const

Returns:

X axis direction.

vector3 GetYAxis

(

)

const

Returns:

Y axis direction.

vector3 GetZAxis

(

)

const

Returns:

Z axis direction.

void GetAxes	(	vector3 &	v1,
		vector3 &	v2,
		vector3 &	v3
	)		const

Returns:

the three axes parallel to the grid edges

void GetNumberOfPoints	(	int &	nx,
		int &	ny,
		int &	nz
	)		const

Returns:

number of points along the three axes parallel to the grid edges.

int GetNumberOfPoints

(

)

const

Returns:

total number of points in the grid.

void GetNumberOfSteps

(

int

steps[3] )

const

Returns:

number of points along the three axes parallel to the grid edges.

std::vector< double > GetValues

(

)

const

Returns:

grid values as a vector of doubles.

double GetValue	(	int	i,
		int	j,
		int	k
	)		const

Returns:

the value at position i, j, k in the grid.

Referenced by OBForceField::GetGrid().

double GetValue

(

vector3

pos )

const

Returns:

the value at a position in the grid (by interpolation)

OBGridData::Unit GetUnit

(

)

const

Returns:

the unit of measure for grid spacings.

double GetMinValue

(

)

const

Returns:

the minimum value of all points in the grid.

double GetMaxValue

(

)

const

Returns:

the maximum value of all points in the grid.

vector3 GetOriginVector

(

)

const

Returns:

vector3 of the origin (i.e., the minimum x, y, and z coords of the grid).

void GetOriginVector

(

double

o[3] )

const

Parameters:

o	set to the origin (i.e., the minimum x, y, and z coords of the grid).

Deprecated:

Will be removed.

See also:

GetOriginVector()

vector3 GetMaxVector

(

)

const

Returns:

The maximum point in the grid.

bool GetUnrestricted

(

)

const

Returns:

the unrestricted flag.

int GetNumSymmetries

(

)

const

Returns:

the number of symmetries.

void SetNumberOfPoints	(	int	nx,
		int	ny,
		int	nz
	)

Set number of points along the three axes.

Referenced by OBForceField::GetGrid().

void SetLimits	(	const vector3 &	origin,
		const vector3 &	x,
		const vector3 &	y,
		const vector3 &	z
	)

Set the limits (i.e., the origin point and the axes) NOTE: You must set the number of points first, with SetNumberOfPoints so the grid spacing can be calculated

Referenced by OBForceField::GetGrid().

void SetLimits	(	const double	origin[3],
		const double	x[3],
		const double	y[3],
		const double	z[3]
	)

Deprecated:

Will be removed.

See also:

SetLimits(const vector3 &origin, const vector3 &x, const vector3 &y, const vector3 &z)

bool SetValue	(	int	i,
		int	j,
		int	k,
		double	val
	)

Set an individual value, grid must have been initialised.

Referenced by OBForceField::GetGrid().

void SetValues

(

const std::vector< double > &

v )

Set the values, this vector must match the dimensions of the grid.

void SetUnit

(

OBGridData::Unit

u )

Set the unit of measure.

void SetUnrestricted

(

bool

u )

Set the unrestricted flag.

void SetNumSymmetries

(

int

s )

Set the number of symmetries.

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual, inherited]

Reimplemented in AliasData, OBAtomClassData, OBCommentData, OBExternalBondData, OBPairData, OBSetData, OBVirtualBond, OBRingData, OBUnitCell, OBConformerData, OBSymmetryData, OBTorsionData, OBAngleData, OBChiralData, OBSerialNums, OBVibrationData, OBDOSData, OBOrbitalData, OBElectronicTransitionData, OBRotationData, OBVectorData, OBMatrixData, OBRateData, OBNasaThermoData, OBRotamerList, OBCisTransStereo, OBSquarePlanarStereo, and OBTetrahedralStereo.

Referenced by OBBase::CloneData(), OBAtom::Duplicate(), OBMoleculeFormat::MakeCombinedMolecule(), and OBMol::operator=().

void SetAttribute

(

const std::string &

v )

[inline, inherited]

Set the attribute (key), which can be used to retrieve this data.

Referenced by OBGastChrg::AssignPartialCharges(), OBMol::DoTransformations(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBMol::GetLSSR(), OBForceField::GetPartialCharges(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

void SetOrigin

(

const DataOrigin

s )

[inline, inherited]

Set the origin of this data, which can be used to filter the data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::CalcSignedVolume(), OBMol::FindAngles(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetLSSR(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

virtual const std::string& GetAttribute

(

)

const [inline, virtual, inherited]

Returns:

The attribute (key), which can be used to retrieve this data

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType

(

)

const [inline, inherited]

Returns:

the data type for this object as defined in OBGenericDataType

virtual const std::string& GetValue

(

)

const [inline, virtual, inherited]

Base class returns a default value (the attribute type) but should never be called.

Reimplemented in OBCommentData, and OBPairData.

Referenced by OBDepict::DrawMolecule(), OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin

(

)

const [inline, virtual, inherited]

---

Member Data Documentation

std::string _attr [protected, inherited]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

DataOrigin _source [protected, inherited]

source of data for accounting

Referenced by OBChiralData::operator=(), OBTorsionData::operator=(), OBAngleData::operator=(), OBConformerData::operator=(), and OBSymmetryData::operator=().

---

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

• griddata.h
• griddata.cpp