/**
* Reset fitting parameters after changes to some attributes.
*/
void BSpline::resetParameters() {
if (nParams() > 0) {
clearAllParameters();
}
size_t np = gsl_bspline_ncoeffs(m_bsplineWorkspace.get());
for (size_t i = 0; i < np; ++i) {
std::string pname = "A" + boost::lexical_cast<std::string>(i);
declareParameter(pname);
}
}
/** Set Attribute
* @param attName :: The attribute name. If it is not "eps" exception is thrown.
* @param att :: A double attribute containing a new positive value.
*/
void DynamicKuboToyabe::setAttribute(const std::string &attName,
const API::IFunction::Attribute &att) {
if (attName == "BinWidth") {
double newVal = att.asDouble();
if (newVal < 0) {
clearAllParameters();
throw std::invalid_argument(
"DKT: Attribute BinWidth cannot be negative.");
} else if (newVal < m_minEps) {
clearAllParameters();
std::stringstream ss;
ss << "DKT: Attribute BinWidth too small (BinWidth < "
<< std::setprecision(3) << m_minEps << ")";
throw std::invalid_argument(ss.str());
} else if (newVal > m_maxEps) {
clearAllParameters();
std::stringstream ss;
ss << "DKT: Attribute BinWidth too large (BinWidth > "
<< std::setprecision(3) << m_maxEps << ")";
throw std::invalid_argument(ss.str());
}
if (!nParams()) {
init();
}
m_eps = newVal;
} else {
throw std::invalid_argument("DynamicKuboToyabe: Unknown attribute " +
attName);
}
}
/// This method clears all parameters and declares parameters according to the
/// supplied crystal system.
void PawleyParameterFunction::createLatticeSystemParameters(
PointGroup::LatticeSystem latticeSystem) {
clearAllParameters();
switch (latticeSystem) {
case PointGroup::LatticeSystem::Cubic:
declareParameter("a", 1.0);
addLengthConstraint("a");
break;
case PointGroup::LatticeSystem::Hexagonal:
case PointGroup::LatticeSystem::Tetragonal:
declareParameter("a", 1.0);
declareParameter("c", 1.0);
addLengthConstraint("a");
addLengthConstraint("c");
break;
case PointGroup::LatticeSystem::Orthorhombic:
declareParameter("a", 1.0);
declareParameter("b", 1.0);
declareParameter("c", 1.0);
addLengthConstraint("a");
addLengthConstraint("b");
addLengthConstraint("c");
break;
case PointGroup::LatticeSystem::Monoclinic:
declareParameter("a", 1.0);
declareParameter("b", 1.0);
declareParameter("c", 1.0);
addLengthConstraint("a");
addLengthConstraint("b");
addLengthConstraint("c");
declareParameter("Beta", 90.0);
addAngleConstraint("Beta");
break;
case PointGroup::LatticeSystem::Rhombohedral:
declareParameter("a", 1.0);
declareParameter("Alpha", 90.0);
addLengthConstraint("a");
addAngleConstraint("Alpha");
break;
default:
// triclinic
declareParameter("a", 1.0);
declareParameter("b", 1.0);
declareParameter("c", 1.0);
addLengthConstraint("a");
addLengthConstraint("b");
addLengthConstraint("c");
declareParameter("Alpha", 90.0);
declareParameter("Beta", 90.0);
declareParameter("Gamma", 90.0);
addAngleConstraint("Alpha");
addAngleConstraint("Beta");
addAngleConstraint("Gamma");
break;
}
declareParameter("ZeroShift", 0.0);
}
