Changes in src/molecule.cpp [46d958:24a5e0]

File:

• src/molecule.cpp (modified) (4 diffs)

src/molecule.cpp ¶

@@ -34 +34 @@
   first(new bond(start, end, 1, -1)), last(new bond(start, end, 1, -1)), MDSteps(0), AtomCount(0), 
   BondCount(0), ElementCount(0), NoNonHydrogen(0), NoNonBonds(0), NoCyclicBonds(0), BondDistance(0.), 
-  ActiveFlag(false), IndexNr(-1), last_atom(0), InternalPointer(start),
-  formula(this,boost::bind(&molecule::calcFormula,this))
+  ActiveFlag(false), IndexNr(-1),
+  formula(this,boost::bind(&molecule::calcFormula,this)),
+  last_atom(0),
+  InternalPointer(start)
 {
   // init atom chain list
@@ -53 +55 @@
 };
 
+molecule *NewMolecule(){
+  return new molecule(World::get()->getPeriode());
+}
+
 /** Destructor of class molecule.
  * Initialises molecule list with correctly referenced start and end, and sets molecule::last_atom to zero.
@@ -66 +72 @@
 
 
+void DeleteMolecule(molecule *mol){
+  delete mol;
+}
+
 // getter and setter
 const std::string molecule::getName(){
@@ -74 +84 @@
   OBSERVE;
   strncpy(name,_name.c_str(),MAXSTRINGSIZE);
+}
+
+moleculeId_t molecule::getId(){
+  return id;
+}
+
+void molecule::setId(moleculeId_t _id){
+  id =_id;
 }