• Docs »
  • OEStructuralSuperposition

OEStructuralSuperposition

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

class OEStructuralSuperposition

This class represents OEStructuralSuperposition that performs a structural superposition on fit protein to a reference protein, using a superposition method given as an optional parameter.

Constructors

OEStructuralSuperposition(const OEChem::OEMolBase &argRefMol,
                          const OEChem::OEMolBase &argFitMol,
                          const OESuperpositionOptions &argOpts=OESuperpositionOptions())

Constructor that superimposes the argFitMol to the argRefMol. If no OESuperpositionOptions as passed in as argOpts, then the default behavior of using a superposition to all globally matched atoms will be used.

OEStructuralSuperposition(const OEStructuralSuperposition &rhs)

Copy constructor.

operator=

OEStructuralSuperposition &operator=(const OEStructuralSuperposition &rhs)

Assignment operator.

operator bool

operator bool() const

Retruns whether the OEStructuralSuperposition object is valid.

ConstraintsMet

bool ConstraintsMet() const;

Returns whether or not the constraints were met.

GetFitChains

std::vector<std::string> GetFitChains() const

Returns 1-letter code of all names of fit protein chains.

GetRMSD

double GetRMSD() const

Returns the RMSD of the structural superposition.

GetRefChains

std::vector<std::string> GetRefChains() const

Returns 1-letter code of all names of reference protein chains.

GetRegion

std::vector<int> GetRegion() const

Returns the index of all residues involved in the alignment.

GetRotMatrix

void GetRotMatrix(double *rmat) const

Returns by reference the rotation matrix of the superposition.

GetScore

int GetScore() const

Returns the sequence alignment score for the structural superposition.

GetTranslation

void GetTranslation(double *trans) const

Returns by reference the translation vector of the superposition.

Transform

void Transform(OEChem::OEMolBase& mol)

Transforms the input mol using the stored rotation matrix and translation vector from the superposition.