OEBox

class OEBox : public OEBoxBase

OEBox class represents a box aligned to the x, y and z coordinate axis.

This class is an implementation of the OEBoxBase class.

The following free functions can take OEBox objects by virtue of their inheritance from OEBoxBase.

OEBoxXMid OEBoxXDim
OEBoxYMid OEBoxYDim
OEBoxZMid OEBoxZDim
OEInBox OEBoxTranslate
OEBoxExtend OESetupBox
OEBoxVolume OEBoxArea
OEMakeBoxMolecule  

Constructors

OEBox()

Default constructor. All xyz min and max values are set to 0.

OEBox(float x1,
      float y1,
      float z1,
      float x2,
      float y2,
      float z2)

Constructor that sets up the box. The max and min X values will be set to the max and min of x1, x2 respectively. Minimum and maximum values of Y and Z are selected in an analogous fashion.

OEBox(const OEChem::OEMolBase& mol, float addbox = 0.0f)

Constructs a box around the given molecule. The maximum and minimum x, y and z values are set to the maximum and minimum values x, y and z coordinates of any atom of the molecule.

If addbox is specified then each edge of the box is extended by addbox.

OEBox(const OEChem::OEMCMolBase& mol, float addbox = 0.0f)

Constructs a box around the given molecule. The maximum and minimum x, y and z values are set to the maximum and minimum values x, y and z coordinates of any atom of any pose of the molecule.

If addbox is specified then each edge of the box is extended by addbox.

OEBox(const OEBox& box)

Copy constructor.

OEBox(const OEBoxBase& box)

Constructs an OEBox from an OEBoxBase.

operator=

OEBox& operator=(const OEBox& rhs)

Assignment operator

OEBox& operator=(const OEBoxBase& rhs)

Assignment operator for OEBoxBase.

GetXMax

float GetXMax() const

Returns the maximum X value of the box

GetYMax

float GetYMax() const

Returns the maximum Y value of the box

GetZMax

float GetZMax() const

Returns the maximum Z value of the box

GetXMin

float GetXMin() const

Returns the minumum X value of the box

GetYMin

float GetYMin() const

Returns the minumum Y value of the box

GetZMin

float GetZMin() const

Returns the minumum z value of the box

Setup

bool Setup(float x1,
           float y1,
           float z1,
           float x2,
           float y2,
           float z2)

Sets up the box. The max and min X values are the max and min of x1, x2 respectively. Minimum and maximum values of Y and Z are selected in an analogous fashion.