Skip to content
Snippets Groups Projects
Commit c8c9e2b8 authored by Lynch, Vickie's avatar Lynch, Vickie
Browse files

Refs #14072 trigonal in PointGroup is really rhombohedral

parent b1644227
No related branches found
No related tags found
No related merge requests found
...@@ -43,7 +43,7 @@ void OptimizeLatticeForCellType::init() { ...@@ -43,7 +43,7 @@ void OptimizeLatticeForCellType::init() {
cellTypes.push_back(ReducedCell::TETRAGONAL()); cellTypes.push_back(ReducedCell::TETRAGONAL());
cellTypes.push_back(ReducedCell::ORTHORHOMBIC()); cellTypes.push_back(ReducedCell::ORTHORHOMBIC());
cellTypes.push_back(ReducedCell::HEXAGONAL()); cellTypes.push_back(ReducedCell::HEXAGONAL());
cellTypes.push_back("Trigonal"); // was RHOMBOHEDRAL cellTypes.push_back(ReducedCell::RHOMBOHEDRAL());
cellTypes.push_back(ReducedCell::MONOCLINIC()); cellTypes.push_back(ReducedCell::MONOCLINIC());
cellTypes.push_back(ReducedCell::TRICLINIC()); cellTypes.push_back(ReducedCell::TRICLINIC());
declareProperty("CellType", cellTypes[0], declareProperty("CellType", cellTypes[0],
...@@ -231,7 +231,11 @@ void OptimizeLatticeForCellType::exec() { ...@@ -231,7 +231,11 @@ void OptimizeLatticeForCellType::exec() {
std::string OptimizeLatticeForCellType::inParams(std::string cell_type, std::string OptimizeLatticeForCellType::inParams(std::string cell_type,
std::vector<double> &lat) { std::vector<double> &lat) {
std::ostringstream fun_str; std::ostringstream fun_str;
fun_str << "name=LatticeFunction,CrystalSystem=" << cell_type; // TODO remove next 3 lines when PointGroup is changed
if (cell_type == "Rhombohedral")
fun_str << "name=LatticeFunction,CrystalSystem=Trigonal";
else
fun_str << "name=LatticeFunction,CrystalSystem=" << cell_type;
std::vector<double> lattice_parameters; std::vector<double> lattice_parameters;
lattice_parameters.assign(6, 0); lattice_parameters.assign(6, 0);
...@@ -244,7 +248,7 @@ std::string OptimizeLatticeForCellType::inParams(std::string cell_type, ...@@ -244,7 +248,7 @@ std::string OptimizeLatticeForCellType::inParams(std::string cell_type,
fun_str << ",a=" << lat[0]; fun_str << ",a=" << lat[0];
fun_str << ",b=" << lat[1]; fun_str << ",b=" << lat[1];
fun_str << ",c=" << lat[2]; fun_str << ",c=" << lat[2];
} else if (cell_type == "Trigonal") { } else if (cell_type == ReducedCell::RHOMBOHEDRAL()) {
fun_str << ",a=" << lat[0]; fun_str << ",a=" << lat[0];
fun_str << ",Alpha=" << lat[3]; fun_str << ",Alpha=" << lat[3];
} else if (cell_type == ReducedCell::HEXAGONAL()) { } else if (cell_type == ReducedCell::HEXAGONAL()) {
...@@ -306,7 +310,7 @@ OptimizeLatticeForCellType::outParams(std::string cell_type, int icol, ...@@ -306,7 +310,7 @@ OptimizeLatticeForCellType::outParams(std::string cell_type, int icol,
lattice_parameters[3] = 90; lattice_parameters[3] = 90;
lattice_parameters[4] = 90; lattice_parameters[4] = 90;
lattice_parameters[5] = 90; lattice_parameters[5] = 90;
} else if (cell_type == "Trigonal") { } else if (cell_type == "Rhombohedral") {
lattice_parameters[0] = ParamTable->Double(0, icol); lattice_parameters[0] = ParamTable->Double(0, icol);
lattice_parameters[1] = ParamTable->Double(0, icol); lattice_parameters[1] = ParamTable->Double(0, icol);
lattice_parameters[2] = ParamTable->Double(0, icol); lattice_parameters[2] = ParamTable->Double(0, icol);
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment