Merge pull request #14 from xivh/composition_converter

Composition converter

python/src/composition.cpp

@@ -487,7 +487,7 @@ PYBIND11_MODULE(_composition, m) {
       .def("independent_compositions",
            &composition::CompositionConverter::independent_compositions,
            R"pbdoc(
-           The dimensionality of the composition space, :math:`k`.
+           The dimensionality of the composition space, :math:`k`. This is the number of parametric composition axes.
            )pbdoc")
       .def("axes", &composition::CompositionConverter::axes,
            R"pbdoc(
@@ -547,7 +547,7 @@ PYBIND11_MODULE(_composition, m) {
            R"pbdoc(
            Return formula for :math:`\vec{x}` in terms of :math:`\vec{n}` (ex: \"a(0.5+0.5A-0.5B)\").
            )pbdoc")
-      .def("origin_formula", &composition::CompositionConverter::param_formula,
+      .def("origin_formula", &composition::CompositionConverter::origin_formula,
            R"pbdoc(
            Return formula for the origin composition, :math:`\vec{n}_0`.
            )pbdoc")
@@ -559,18 +559,18 @@ PYBIND11_MODULE(_composition, m) {
       .def("param_component_formula",
            &composition::CompositionConverter::comp_formula, py::arg("i"),
            R"pbdoc(
-           Return formula the i-th parametric composition component, :math:`x_i`, in terms of :math:`\vec{n}`.
+           Return formula for the i-th parametric composition component, :math:`x_i`, in terms of :math:`\vec{n}`.
            )pbdoc")
       .def("mol_component_formula",
            &composition::CompositionConverter::comp_n_formula, py::arg("i"),
            R"pbdoc(
-           Return formula the i-th mol composition component, :math:`n_i`, in terms of :math:`\vec{x}`.
+           Return formula for the i-th mol composition component, :math:`n_i`, in terms of :math:`\vec{x}`.
            )pbdoc")
       .def("param_chem_pot_formula",
            &composition::CompositionConverter::param_chem_pot_formula,
            py::arg("i"),
            R"pbdoc(
-           Return formula the parametric composition conjugate potential in terms of the chemical potentials.
+           Return formula for the parametric composition conjugate potential in terms of the chemical potentials.
            )pbdoc");
 
   m.def("make_composition_space", &composition::composition_space,

src/casm/composition/CompositionConverter.cc

@@ -100,6 +100,10 @@ Eigen::VectorXd CompositionConverter::origin() const { return m_origin; }
 /// - Matches order from components()
 ///
 Eigen::VectorXd CompositionConverter::end_member(size_type i) const {
+  if (i >= m_end_members.cols()) {
+    throw std::runtime_error(
+        std::string("Error: Requested end member index is too large."));
+  }
   return m_end_members.col(i);
 }
 
@@ -276,7 +280,11 @@ std::string CompositionConverter::param_formula() const {
 /// \brief Return formula for comp(i) in terms of comp_n(A), comp_n(B), ...
 std::string CompositionConverter::comp_formula(size_type i) const {
   // comp(i) = m_to_x(i,j)*(comp_n(j) - m_origin(j)) + ...
-
+  if (i >= independent_compositions()) {
+    throw std::runtime_error(
+        std::string("Error: Requested parametric component is too large."));
+  }
+
   std::stringstream ss;
 
   auto comp_x_str = [&]() { return "comp(" + comp_var(i) + ")"; };
@@ -335,7 +343,10 @@ std::string CompositionConverter::comp_formula(size_type i) const {
 /// ...
 std::string CompositionConverter::comp_n_formula(size_type i) const {
   // comp_n(i) = m_origin(j) + m_to_n(i,j)*comp(j) + ...
-
+  if (i >= m_components.size()) {
+    throw std::runtime_error(
+        std::string("Error: Requested component index is too large."));
+  }
   std::stringstream ss;
 
   auto comp_x_str = [&](int j) { return "comp(" + comp_var(j) + ")"; };
@@ -404,7 +415,11 @@ std::string CompositionConverter::param_chem_pot_formula(size_type i) const {
   // dG = chem_pot.trans * dn = chem_pot.trans * m_to_n * dx
   // -> param_chem_pot.trans = chem_pot.trans * m_to_n
   // -> param_chem_pot = m_to_n.trans * chem_pot
-
+  if (i >= independent_compositions()) {
+    throw std::runtime_error(
+        std::string("Error: Requested parametric chemical potential index is too large."));
+  }
+
   std::stringstream ss;
 
   auto print_chem_pot = [&](int j) {
@@ -462,6 +477,10 @@ std::string CompositionConverter::origin_formula() const {
 
 /// \brief Return formula for end member
 std::string CompositionConverter::end_member_formula(size_type i) const {
+  if (i >= m_end_members.cols()) {
+    throw std::runtime_error(
+        std::string("Error: Requested end member index is too large."));
+  }
   return _n_formula(m_end_members.col(i));
 }