C++: add Crystal::Struct constructor

tschoonj · Dec 27, 2020 · 6c874f4 · 6c874f4
1 parent eeaa2c7
commit 6c874f4
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Showing 2 changed files with 29 additions and 2 deletions.
diff --git a/cplusplus/tests/test-crystal_diffraction.cpp b/cplusplus/tests/test-crystal_diffraction.cpp
@@ -39,6 +39,8 @@ int main(int argc, char *argv[]) {
 
     auto cs = xrlpp::Crystal::GetCrystal("Diamond");
     auto cs_copy(cs);
+    auto *cs_copy2 = new xrlpp::Crystal::Struct(cs_copy);
+    delete cs_copy2;
 
     try {
         xrlpp::Crystal::AddCrystal(cs);
@@ -54,6 +56,12 @@ int main(int argc, char *argv[]) {
     catch (std::invalid_argument &e) {
     }
 
+    auto *cs_new = new xrlpp::Crystal::Struct("Diamond Copy", cs.a, cs.b, cs.c, cs.alpha, cs.beta, cs.gamma, cs.volume, cs.atom);
+    xrlpp::Crystal::AddCrystal(*cs_new);
+    delete cs_new;
+    crystals_list = xrlpp::Crystal::GetCrystalsList();
+    assert(crystals_list.size() == 39);
+
     double angle = cs.Bragg_angle(10.0, 1, 1, 1);
     assert(fabs(angle - 0.3057795845795849) < 1E-6);
 

diff --git a/cplusplus/xraylib++.h b/cplusplus/xraylib++.h
@@ -314,7 +314,7 @@ namespace xrlpp {
             }
 
             // constructor -> this needs to generate the underlying cs pointer!
-            /*Struct(const std::string &name, double a, double b, double c, double alpha, double beta, double gamma, double volume, const std::vector<Atom> &atoms) :
+            Struct(const std::string &name, double a, double b, double c, double alpha, double beta, double gamma, double volume, const std::vector<Atom> &atoms) :
                 name(name),
                 a(a),
                 b(b),
@@ -325,7 +325,26 @@ namespace xrlpp {
                 volume(volume),
                 n_atom(atoms.size()),
                 atom(atoms)
-            {}*/
+            {
+                cs = (Crystal_Struct *) malloc(sizeof(Crystal_Struct));
+                cs->name = strdup(name.c_str());
+                cs->a = a;
+                cs->b = b;
+                cs->c = c;
+                cs->alpha = alpha;
+                cs->beta = beta;
+                cs->gamma = gamma;
+                cs->volume = volume;
+                cs->n_atom = n_atom;
+                cs->atom = (Crystal_Atom *) malloc(sizeof(Crystal_Atom) * n_atom);
+                for (int i = 0 ; i < n_atom ; i++) {
+                    cs->atom[i].Zatom = atoms[i].Zatom;
+                    cs->atom[i].fraction = atoms[i].fraction;
+                    cs->atom[i].x = atoms[i].x;
+                    cs->atom[i].y = atoms[i].y;
+                    cs->atom[i].z = atoms[i].z;
+                }
+            }
 
             // copy constructor
             Struct(const Struct &_struct) :