Subsections

7.5 OEColorOverlap

class OEColorOverlap

OEColorOverlap calculates the static color score for a given orientation of a reference molecule and a fit molecule. Note that this does not move the fit molecule nor does it optimize the color overlap. It simply calculates the score for the provided orientation.

7.5.1 Constructors

OEColorOverlap()
OEColorOverlap(const OEColorOverlap &rhs)

Default and copy constructors.

7.5.2 operator=

OEColorOverlap &operator=(const OEColorOverlap &rhs)

Assignment operator. The contents of the passed OEColorOverlap reference are copied into an OEColorOverlap instance.

7.5.3 ColorScore

bool ColorScore(OEColorResults &res)
bool ColorScore(const OEChem::OEMolBase &fitmol, OEColorResults &res)

Calculate the color score of the fit molecule and place the results into the passed in OEColorResults instance.

7.5.4 GetAllColor

bool GetAllColor() const

7.5.5 GetSelfColor

float GetSelfColor() const

Get the self color score of the reference molecule.

7.5.6 SetAllColor

void SetAllColor(bool state)

7.5.7 SetColorForceField

bool SetColorForceField(unsigned int cffType)
bool SetColorForceField(const OEColorForceField &cff)
bool SetColorForceField(const std::string &filename)
bool SetColorForceField(OEPlatform::oeistream &is)

Set the color force field to use in the calculation. This can be from an existing OEColorForceField instance, from one of the built-in force fields (section 9.3), or from an input stream or input file.

7.5.8 SetFitMol

bool SetFitMol(const OEChem::OEMolBase &fitmol)

7.5.9 SetRefMol

bool SetRefMol(const OEChem::OEMolBase &refmol)

Set the reference molecule for the calculation.

				Shape Toolkit Python Programming Manual

				Shape Toolkit Python Programming Manual