本文整理汇总了C++中rdgeom::Transform3D::setVal方法的典型用法代码示例。如果您正苦于以下问题：C++ Transform3D::setVal方法的具体用法？C++ Transform3D::setVal怎么用？C++ Transform3D::setVal使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类rdgeom::Transform3D的用法示例。
在下文中一共展示了Transform3D::setVal方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: eigVecs
RDGeom::Transform3D *computeCanonicalTransform(const Conformer &conf,
const RDGeom::Point3D *center,
bool normalizeCovar,
bool ignoreHs) {
RDGeom::Point3D origin;
if (!center) {
origin = computeCentroid(conf, ignoreHs);
} else {
origin = (*center);
}
RDNumeric::DoubleSymmMatrix *covMat =
computeCovarianceMatrix(conf, origin, normalizeCovar, ignoreHs);
// find the eigen values and eigen vectors for the covMat
RDNumeric::DoubleMatrix eigVecs(3, 3);
RDNumeric::DoubleVector eigVals(3);
// if we have a single atom system we don't need to do anyhting other than
// setting translation
// translation
unsigned int nAtms = conf.getNumAtoms();
RDGeom::Transform3D *trans = new RDGeom::Transform3D;
// set the translation
origin *= -1.0;
// trans->SetTranslation(origin);
// if we have a single atom system we don't need to do anyhting setting
// translation is sufficient
if (nAtms > 1) {
RDNumeric::EigenSolvers::powerEigenSolver(3, *covMat, eigVals, eigVecs,
conf.getNumAtoms());
// deal with zero eigen value systems
unsigned int i, j, dim = 3;
for (i = 0; i < 3; ++i) {
if (fabs(eigVals.getVal(i)) < EIGEN_TOLERANCE) {
dim--;
}
}
CHECK_INVARIANT(dim >= 1, "");
if (dim < 3) {
RDGeom::Point3D first(eigVecs.getVal(0, 0), eigVecs.getVal(0, 1),
eigVecs.getVal(0, 2));
if (dim == 1) {
// pick an arbitrary eigen vector perpendicular to the first vector
RDGeom::Point3D second(first.getPerpendicular());
eigVecs.setVal(1, 0, second.x);
eigVecs.setVal(1, 1, second.y);
eigVecs.setVal(1, 2, second.z);
if (eigVals.getVal(0) > 1.0) {
eigVals.setVal(1, 1.0);
} else {
eigVals.setVal(1, eigVals.getVal(0) / 2.0);
}
}
RDGeom::Point3D second(eigVecs.getVal(1, 0), eigVecs.getVal(1, 1),
eigVecs.getVal(1, 2));
// pick the third eigen vector perpendicular to the first two
RDGeom::Point3D third = first.crossProduct(second);
eigVecs.setVal(2, 0, third.x);
eigVecs.setVal(2, 1, third.y);
eigVecs.setVal(2, 2, third.z);
if (eigVals.getVal(1) > 1.0) {
eigVals.setVal(2, 1.0);
} else {
eigVals.setVal(2, eigVals.getVal(1) / 2.0);
}
}
// now set the transformation
for (i = 0; i < 3; ++i) {
for (j = 0; j < 3; ++j) {
trans->setVal(i, j, eigVecs.getVal(i, j));
}
}
} // end of multiple atom system
trans->TransformPoint(origin);
trans->SetTranslation(origin);
delete covMat;
return trans;
}