/** Execute the algorithm.
*/
void SaveIsawUB::exec()
{
try
{
Workspace_sptr ws1 = getProperty("InputWorkspace");
ExperimentInfo_sptr ws;
IMDEventWorkspace_sptr MDWS=boost::dynamic_pointer_cast<IMDEventWorkspace>(ws1);
if (MDWS != NULL)
{
ws = MDWS->getExperimentInfo(0);
}
else
{
ws = boost::dynamic_pointer_cast<ExperimentInfo>(ws1);
}
if (!ws)
throw std::invalid_argument(
"Must specify either a MatrixWorkspace or a PeaksWorkspace or a MDEventWorkspace.");
if (!ws->sample().hasOrientedLattice()) throw
std::invalid_argument("Workspace must have an oriented lattice to save");
std::string Filename = getProperty("Filename");
ofstream out;
out.open(Filename.c_str());
OrientedLattice lattice = ws->sample().getOrientedLattice();
Kernel::DblMatrix ub = lattice.getUB();
// Write the ISAW UB matrix
const int beam = 2;
const int up = 1;
const int back = 0;
out << fixed;
for (size_t basis = 0; basis < 3; basis++)
{
out << setw(11) << setprecision(8) << ub[beam][basis] << setw(12) << setprecision(8)
<< ub[back][basis] << setw(12) << setprecision(8) << ub[up][basis] << " " << endl;
}
out << setw(11) << setprecision(4) << lattice.a() << setw(12) << setprecision(4) << lattice.b()
<< setw(12) << setprecision(4) << lattice.c() << setw(12) << setprecision(4)
<< lattice.alpha() << setw(12) << setprecision(4) << lattice.beta() << setw(12)
<< setprecision(4) << lattice.gamma() << setw(12) << setprecision(4) << lattice.volume()
<< " " << endl;
double ErrorVolume =getErrorVolume(lattice);
out << setw(11) << setprecision(4) << lattice.errora() << setw(12) << setprecision(4) << lattice.errorb()
<< setw(12) << setprecision(4) << lattice.errorc() << setw(12) << setprecision(4)
<< lattice.erroralpha() << setw(12) << setprecision(4) << lattice.errorbeta() << setw(12)
<< setprecision(4) << lattice.errorgamma() << setw(12) << setprecision(4) << ErrorVolume
<< " " << endl;
out << endl << endl;
out << "The above matrix is the Transpose of the UB Matrix. ";
out << "The UB matrix maps the column" << endl;
out << "vector (h,k,l ) to the column vector ";
out << "(q'x,q'y,q'z)." << endl;
out << "|Q'|=1/dspacing and its coordinates are a ";
out << "right-hand coordinate system where" << endl;
out << " x is the beam direction and z is vertically ";
out << "upward.(IPNS convention)" << endl;
out.close();
} catch (exception &s)
{
throw std::invalid_argument(s.what());
}
}
/** Execute the algorithm.
*/
void SaveIsawUB::exec() {
try {
Workspace_sptr ws1 = getProperty("InputWorkspace");
ExperimentInfo_sptr ws;
MultipleExperimentInfos_sptr MDWS =
boost::dynamic_pointer_cast<MultipleExperimentInfos>(ws1);
if (MDWS != nullptr) {
ws = MDWS->getExperimentInfo(0);
} else {
ws = boost::dynamic_pointer_cast<ExperimentInfo>(ws1);
}
if (!ws)
throw std::invalid_argument("Must specify either a MatrixWorkspace or a "
"PeaksWorkspace or a MDWorkspace.");
if (!ws->sample().hasOrientedLattice())
throw std::invalid_argument(
"Workspace must have an oriented lattice to save");
std::string Filename = getProperty("Filename");
ofstream out;
out.open(Filename.c_str());
OrientedLattice lattice = ws->sample().getOrientedLattice();
Kernel::DblMatrix ub = lattice.getUB();
Kernel::DblMatrix modub = lattice.getModUB();
// Write the ISAW UB matrix
const int beam = 2;
const int up = 1;
const int back = 0;
out << fixed;
for (size_t basis = 0; basis < 3; basis++) {
out << setw(11) << setprecision(8) << ub[beam][basis] << setw(12)
<< setprecision(8) << ub[back][basis] << setw(12) << setprecision(8)
<< ub[up][basis] << " \n";
}
int ModDim = 0;
for (int i = 0; i < 3; i++) {
if (lattice.getModVec(i) == V3D(0, 0, 0))
continue;
else
ModDim++;
}
if (ModDim > 0) {
out << "ModUB: \n";
for (size_t basis = 0; basis < 3; basis++) {
out << setw(11) << setprecision(8) << modub[beam][basis] << setw(12)
<< setprecision(8) << modub[back][basis] << setw(12)
<< setprecision(8) << modub[up][basis] << " \n";
}
}
// out << "Lattice Parameters: \n";
out << setw(11) << setprecision(4) << lattice.a() << setw(12)
<< setprecision(4) << lattice.b() << setw(12) << setprecision(4)
<< lattice.c() << setw(12) << setprecision(4) << lattice.alpha()
<< setw(12) << setprecision(4) << lattice.beta() << setw(12)
<< setprecision(4) << lattice.gamma() << setw(12) << setprecision(4)
<< lattice.volume() << " \n";
double ErrorVolume = getErrorVolume(lattice);
out << setw(11) << setprecision(4) << lattice.errora() << setw(12)
<< setprecision(4) << lattice.errorb() << setw(12) << setprecision(4)
<< lattice.errorc() << setw(12) << setprecision(4)
<< lattice.erroralpha() << setw(12) << setprecision(4)
<< lattice.errorbeta() << setw(12) << setprecision(4)
<< lattice.errorgamma() << setw(12) << setprecision(4) << ErrorVolume
<< " \n";
out << "\n";
if (ModDim >= 1) {
out << "Modulation Vector 1: " << setw(12) << setprecision(4)
<< lattice.getdh(0) << setw(12) << setprecision(4) << lattice.getdk(0)
<< setw(12) << setprecision(4) << lattice.getdl(0) << " \n";
out << "Modulation Vector 1 error: " << setw(6) << setprecision(4)
<< lattice.getdherr(0) << setw(12) << setprecision(4)
<< lattice.getdkerr(0) << setw(12) << setprecision(4)
<< lattice.getdlerr(0) << " \n\n";
}
if (ModDim >= 2) {
out << "Modulation Vector 2: " << setw(12) << setprecision(4)
<< lattice.getdh(1) << setw(12) << setprecision(4) << lattice.getdk(1)
<< setw(12) << setprecision(4) << lattice.getdl(1) << " \n";
out << "Modulation Vector 2 error: " << setw(6) << setprecision(4)
<< lattice.getdherr(1) << setw(12) << setprecision(4)
<< lattice.getdkerr(1) << setw(12) << setprecision(4)
<< lattice.getdlerr(1) << " \n\n";
}
if (ModDim == 3) {
out << "Modulation Vector 3: " << setw(12) << setprecision(4)
<< lattice.getdh(2) << setw(12) << setprecision(4) << lattice.getdk(2)
<< setw(12) << setprecision(4) << lattice.getdl(2) << " \n";
out << "Modulation Vector 3 error: " << setw(6) << setprecision(4)
<< lattice.getdherr(2) << setw(12) << setprecision(4)
<< lattice.getdkerr(2) << setw(12) << setprecision(4)
<< lattice.getdlerr(2) << " \n\n";
}
if (ModDim >= 1) {
out << "Max Order: " << lattice.getMaxOrder() << " \n";
out << "Cross Terms: " << lattice.getCrossTerm() << " \n";
}
out << "\n";
if (ModDim == 0) {
out << "The above matrix is the Transpose of the UB Matrix. ";
out << "The UB matrix maps the column\n";
out << "vector (h,k,l ) to the column vector ";
out << "(q'x,q'y,q'z).\n";
out << "|Q'|=1/dspacing and its coordinates are a ";
out << "right-hand coordinate system where\n";
out << " x is the beam direction and z is vertically ";
out << "upward.(IPNS convention)\n";
} else {
out << "The above matrix is the Transpose of the UB Matrix and the "
"Transpose of ModUB. ";
out << "The UB matrix together with ModUB maps the column vector "
"(h,k,l,m,n,p) \n";
out << "to the column vector (q'x,q'y,q'z).\n";
out << "The columns of ModUB are the coordinates of modulation vectors "
"in Qlab. \n";
out << "|Q'|=1/dspacing and its coordinates are a ";
out << "right-hand coordinate system where";
out << " x is the beam direction and z is vertically ";
out << "upward.(IPNS convention)\n";
}
out.close();
} catch (exception &s) {
throw std::invalid_argument(s.what());
}
}
