XtalOptimizer: Have one function to rebuild lattice from three arrays

tests/XtalOptimizerTest.cpp

@@ -494,7 +494,7 @@ TEST_CASE("LatticeToRodrigues") {
     CHECK(fabs(rod[1]) < 0.001);
     CHECK(fabs(rod[2]) < 0.001);
 
-    auto latt_o = AngleAxisAndLengthsToLattice(rod, lengths, false);
+    auto latt_o = AngleAxisAndCellToLattice(rod, lengths, M_PI/2, M_PI/2, M_PI/2);
 
     CHECK(latt_o.Vec0().Length() == Catch::Approx(40.0));
     CHECK(latt_o.Vec1().Length() == Catch::Approx(50.0));
@@ -514,8 +514,7 @@ TEST_CASE("LatticeToRodrigues_irregular") {
     CHECK(lengths[1] == Catch::Approx(50.0));
     CHECK(lengths[2] == Catch::Approx(80.0));
 
-
-    auto latt_o = AngleAxisAndLengthsToLattice(rod, lengths, false);
+    auto latt_o = AngleAxisAndCellToLattice(rod, lengths, M_PI/2, M_PI/2, M_PI/2);
 
     CHECK(latt_o.Vec0().Length() == Catch::Approx(40.0));
     CHECK(latt_o.Vec1().Length() == Catch::Approx(50.0));
@@ -538,7 +537,7 @@ TEST_CASE("LatticeToRodrigues_Hex") {
     CHECK(lengths[1] == Catch::Approx(40.0));
     CHECK(lengths[2] == Catch::Approx(70.0));
 
-    auto latt_o = AngleAxisAndLengthsToLattice(rod, lengths, true);
+    auto latt_o = AngleAxisAndCellToLattice(rod, lengths,M_PI / 2.0, M_PI / 2.0, 2.0 * M_PI / 3.0);
     auto uc_o = latt_o.GetUnitCell();
     CHECK(uc_o.a == Catch::Approx(40.0));
     CHECK(uc_o.b == Catch::Approx(40.0));
@@ -782,7 +781,7 @@ TEST_CASE("XtalOptimizer Lattice param roundtrip (GS) preserves Gram matrix") {
 
     double rod[3]{}, lengths[3]{};
     LatticeToRodriguesAndLengths_GS(latt_i, rod, lengths);
-    CrystalLattice latt_o = AngleAxisAndLengthsToLattice(rod, lengths, false);
+    auto latt_o = AngleAxisAndCellToLattice(rod, lengths, M_PI/2, M_PI/2, M_PI/2);
 
     // This parametrization only keeps "lengths + rotation", i.e. it cannot reproduce shear.
     // So we *do not* compare Gram matrices here.
@@ -803,7 +802,7 @@ TEST_CASE("XtalOptimizer Lattice param roundtrip (Hex) preserves unit cell") {
 
     double rod[3]{}, ac[3]{};
     LatticeToRodriguesAndLengths_Hex(latt_i, rod, ac);
-    CrystalLattice latt_o = AngleAxisAndLengthsToLattice(rod, ac, true);
+    auto latt_o = AngleAxisAndCellToLattice(rod, ac, M_PI/2, M_PI/2, 2*M_PI/3);
 
     auto uc_o = latt_o.GetUnitCell();
     CHECK(uc_o.a == Catch::Approx(40.0).margin(1e-6));
@@ -841,7 +840,7 @@ TEST_CASE("XtalOptimizer Monoclinic param roundtrip preserves Gram matrix (beta
         CHECK(lengths[2] == Catch::Approx(70.0).margin(1e-6));
         CHECK(beta_rad * 180.0 / M_PI == Catch::Approx(cs.beta_deg).margin(1e-6));
 
-        CrystalLattice latt_o = AngleAxisLengthsBetaToLattice_Mono(rod, lengths, beta_rad);
+        auto latt_o = AngleAxisAndCellToLattice(rod, lengths, M_PI/2, beta_rad, M_PI/2);
 
         // Rotation-invariant check: Gram matrices match.
         check_gram_close(latt_i, latt_o, /*abs_eps=*/5e-4, /*rel_eps=*/1e-10);