void Docking::setConfiguration(const ScoreConfiguration& scoreConfiguration, Protein &newReceptor, Protein &newLigand) const
{
// rotate receptor
RotationMatrix rotationMatrix;
rotationMatrix.calculateMatrix(receptor_.getOrder(), RotationAngle(0.0, scoreConfiguration.gamma2));
receptor_.rotateTo(newReceptor, rotationMatrix);
rotationMatrix.calculateMatrix(receptor_.getOrder(), RotationAngle(scoreConfiguration.beta2, 0.0));
newReceptor.rotate(rotationMatrix);
// translate
char buffer[100];
// sprintf(buffer, "%s/%d/%.6lf.dat", "data/trans", receptor_.getOrder(), scoreConfiguration.R);
sprintf(buffer, "%s/%d/%.6lf.dat", translationPath_.c_str(), receptor_.getOrder(), scoreConfiguration.R);
TranslationMatrix translationmatrix(buffer);
newReceptor.translate(translationmatrix);
rotationMatrix.calculateMatrix(receptor_.getOrder(), RotationAngle(0.0, scoreConfiguration.gamma1));
ligand_.rotateTo(newLigand, rotationMatrix);
rotationMatrix.calculateMatrix(receptor_.getOrder(), RotationAngle(scoreConfiguration.beta1, 0.0));
newLigand.rotate(rotationMatrix);
rotationMatrix.calculateMatrix(receptor_.getOrder(), RotationAngle(0.0, scoreConfiguration.alpha));
newLigand.rotate(rotationMatrix);
}
