/**
* @param equality A matrix of equality constraints \f$A_{eq}\f$(the number of
* columns must match number of parameters)
* where \f$A_{eq} x = 0\f$
* @param inequality A matrix of inequality constraints (the number of columns
* must match number of parameters
* where \f$A_{eq} x \geq 0\f$
*/
void AugmentedLagrangianOptimizer::checkConstraints(
const DblMatrix &equality, const DblMatrix &inequality) {
const size_t totalNumConstr =
numEqualityConstraints() + numInequalityConstraints();
if (totalNumConstr == 0)
return;
// Sanity checks on matrix sizes
for (size_t i = 0; i < 2; ++i) {
size_t ncols(0);
std::string matrix("");
if (i == 0) {
ncols = equality.numCols();
matrix = "equality";
} else {
ncols = inequality.numCols();
matrix = "inequality";
}
if (ncols > 0 && ncols != numParameters()) {
std::ostringstream os;
os << "AugmentedLagrangianOptimizer::initializeConstraints - Invalid "
<< matrix << " constraint matrix. Number of columns must match number "
"of parameters. ncols=" << ncols
<< ", nparams=" << numParameters();
throw std::invalid_argument(os.str());
}
}
}
/**
Get the UB matrix corresponding to the real space edge vectors a,b,c.
The inverse of the matrix with vectors a,b,c as rows will be stored in UB.
@param UB A 3x3 matrix that will be set to the UB matrix.
@param a_dir The real space edge vector for side a of the unit cell
@param b_dir The real space edge vector for side b of the unit cell
@param c_dir The real space edge vector for side c of the unit cell
@return true if UB was set to the new matrix and false if UB could not be
set since the matrix with a,b,c as rows could not be inverted.
*/
bool OrientedLattice::GetUB(DblMatrix &UB, const V3D &a_dir, const V3D &b_dir,
const V3D &c_dir) {
if (UB.numRows() != 3 || UB.numCols() != 3) {
throw std::invalid_argument("Find_UB(): UB matrix NULL or not 3X3");
}
UB.setRow(0, a_dir);
UB.setRow(1, b_dir);
UB.setRow(2, c_dir);
try {
UB.Invert();
} catch (...) {
return false;
}
return true;
}
/**
Get the real space edge vectors a,b,c corresponding to the UB matrix.
The rows of the inverse of the matrix with will be stored in a_dir,
b_dir, c_dir.
@param UB A 3x3 matrix containing a UB matrix.
@param a_dir Will be set to the real space edge vector for side a
of the unit cell
@param b_dir Will be set to the real space edge vector for side b
of the unit cell
@param c_dir Will be set to the real space edge vector for side c
of the unit cell
@return true if the inverse of the matrix UB could be found and the
a_dir, b_dir and c_dir vectors have been set to the rows of
UB inverse.
*/
bool OrientedLattice::GetABC(const DblMatrix &UB, V3D &a_dir, V3D &b_dir,
V3D &c_dir) {
if (UB.numRows() != 3 || UB.numCols() != 3) {
throw std::invalid_argument("GetABC(): UB matrix NULL or not 3X3");
}
DblMatrix UB_inverse(UB);
try {
UB_inverse.Invert();
} catch (...) {
return false;
}
a_dir(UB_inverse[0][0], UB_inverse[0][1], UB_inverse[0][2]);
b_dir(UB_inverse[1][0], UB_inverse[1][1], UB_inverse[1][2]);
c_dir(UB_inverse[2][0], UB_inverse[2][1], UB_inverse[2][2]);
return true;
}