Changes in src/atom.cpp [321a11:2319ed]

File:

• src/atom.cpp (modified) (6 diffs)

src/atom.cpp

@@ -13 +13 @@
 atom::atom()
 {
-        Name = NULL;
-        previous = NULL;
-        next = NULL;
-        father = this;  // generally, father is itself
-        Ancestor = NULL;
-        type = NULL;
-        sort = NULL;
-        FixedIon = 0;
-        nr = -1;
-        GraphNr = -1;
-        ComponentNr = NULL;
-        IsCyclic = false;
-        SeparationVertex = false;
-        LowpointNr = -1;
-        AdaptiveOrder = 0;
-        MaxOrder = false;
+  Name = NULL;
+  previous = NULL;
+  next = NULL;
+  father = this;  // generally, father is itself
+  Ancestor = NULL;
+  type = NULL;
+  sort = NULL;
+  FixedIon = 0;
+  nr = -1;
+  GraphNr = -1;
+  ComponentNr = NULL;
+  IsCyclic = false;
+  SeparationVertex = false;
+  LowpointNr = -1;
+  AdaptiveOrder = 0;
+  MaxOrder = false;
 };
+
+/** Constructor of class atom.
+ *
+ */
+atom::atom(atom *pointer)
+{
+  Name = NULL;
+  previous = NULL;
+  next = NULL;
+  father = this;  // generally, father is itself
+  Ancestor = NULL;
+  type = pointer->type;  // copy element of atom
+  x.CopyVector(&pointer->x); // copy coordination
+  v.CopyVector(&pointer->v); // copy velocity
+  FixedIon = pointer->FixedIon;
+  nr = -1;
+  sort = &nr;
+}
+
 
 /** Destructor of class atom.
@@ -35 +54 @@
 atom::~atom()
 {
-        Free((void **)&Name, "atom::~atom: *Name");
-        Free((void **)&ComponentNr, "atom::~atom: *ComponentNr");
+  Free((void **)&Name, "atom::~atom: *Name");
+  Free((void **)&ComponentNr, "atom::~atom: *ComponentNr");
 };
 
@@ -45 +64 @@
 atom *atom::GetTrueFather()
 {
-        atom *walker = this;
-        do {
-                if (walker == walker->father) // top most father is the one that points on itself
-                        break;
-                walker = walker->father;
-        } while (walker != NULL);
-        return walker;
+  atom *walker = this;
+  do {
+    if (walker == walker->father) // top most father is the one that points on itself
+      break;
+    walker = walker->father;
+  } while (walker != NULL);
+  return walker;
 };
 
@@ -62 +81 @@
 bool atom::Output(int ElementNo, int AtomNo, ofstream *out, const char *comment) const
 {
-        if (out != NULL) {
-                *out << "Ion_Type" << ElementNo << "_" << AtomNo << "\t"        << fixed << setprecision(9) << showpoint;
-                *out << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2];
-                *out << "\t" << FixedIon;
-                if (v.Norm() > MYEPSILON)
-                        *out << "\t" << scientific << setprecision(6) << v.x[0] << "\t" << v.x[1] << "\t" << v.x[2] << "\t";
-                if (comment != NULL)
-                  *out << " # " << comment << endl;
-                else
-                  *out << " # molecule nr " << nr << endl;
-                return true;
-        } else
-                return false;
+  if (out != NULL) {
+    *out << "Ion_Type" << ElementNo << "_" << AtomNo << "\t"  << fixed << setprecision(9) << showpoint;
+    *out << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2];
+    *out << "\t" << FixedIon;
+    if (v.Norm() > MYEPSILON)
+      *out << "\t" << scientific << setprecision(6) << v.x[0] << "\t" << v.x[1] << "\t" << v.x[2] << "\t";
+    if (comment != NULL)
+      *out << " # " << comment << endl;
+    else
+      *out << " # molecule nr " << nr << endl;
+    return true;
+  } else
+    return false;
 };
 
@@ -82 +101 @@
 bool atom::OutputXYZLine(ofstream *out) const
 {
-        if (out != NULL) {
-                *out << type->symbol << "\t" << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2] << "\t" << endl;
-                return true;
-        } else
-                return false;
+  if (out != NULL) {
+    *out << type->symbol << "\t" << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2] << "\t" << endl;
+    return true;
+  } else
+    return false;
 };
 
-ostream & operator << (ostream &ost, const atom &a)
+ostream & operator << (ostream &ost, const atom &a) 
 {
-        ost << "[" << a.Name << "|" << &a << "]";
-        return ost;
+  ost << "[" << a.Name << "|" << &a << "]";
+  return ost;
 };
 
@@ -99 +118 @@
  * \return true - this one's is smaller, false - not
  */
-bool atom::Compare(const atom &ptr)
+bool atom::Compare(atom &ptr)
 {
-        if (nr < ptr.nr)
-                return true;
-        else
-                return false;
+  if (nr < ptr.nr)
+    return true;
+  else
+    return false;
 };
 
 bool operator < (atom &a, atom &b)
 {
-        return a.Compare(b);
+  return a.Compare(b);
 };