OESetupBox

bool OESetupBox(OEBoxBase& box, float* xyz, unsigned int N, bool addbox = 0.0f)

Sets up box to contain the minimum size box that encloses all coordinates in the xyz array and then extends each box face by addbox.

box

Box to setup

xyz

Array of coordinates

N

Number of coordinates in xyz array

addbox

Optional parameter to extend each box face by a specified amount relative to the minimum box enclosing the xyz coordinates.

Returns true if setup was successful.

bool OESetupBox(OEBoxBase& box, const OEChem::OEMolBase& mol, float addbox = 0.0f)

Sets up box to be the minimum size box that encloses mol and then extends each box face by addbox.

box

Box to setup

mol

A molecule the box will be setup around

addbox

Optional parameter to extend each box face by a specified amount relative to the minimum box enclosing the mol.

Returns true if setup was successful.

bool OESetupBox(OEBoxBase& box, const OEChem::OEMCMolBase& mol, float addbox = 0.0f)

Sets up box to be the minimum size box that encloses all conformers of mol and then extends each box face by addbox.

box

Box to setup

mol

A multiconformer molecule the box will be setup around

addbox

Optional parameter to extend each box face by a specified amount relative to the minimum box enclosing the mol.

Returns true if setup was successful.