Changeset f1ef9cc

Timestamp:

Feb 2, 2010, 3:53:04 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

8fc9b6

Parents:

d0c7ec

Message:

Added simple way to retrieve formula of a molecule using caching

Location:

molecuilder/src

Files:

• molecule.cpp (modified) (3 diffs)
• molecule.hpp (modified) (3 diffs)

molecuilder/src/molecule.cpp

@@ -6 +6 @@
 
 #include <cstring>
+#include <boost/bind.hpp>
 
 #include "atom.hpp"
@@ -32 +33 @@
   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)
+  ActiveFlag(false), IndexNr(-1), last_atom(0), InternalPointer(start),
+  formula(this,boost::bind(&molecule::calcFormula,this))
 {
   // init atom chain list
@@ -72 +74 @@
   strncpy(name,_name.c_str(),MAXSTRINGSIZE);
   FINISH_OBSERVER;
+}
+
+const std::string molecule::getFormula(){
+  return *formula;
+}
+
+std::string molecule::calcFormula(){
+  int Counts[MAX_ELEMENTS];
+  stringstream sstr;
+  for (int j = 0; j<MAX_ELEMENTS;j++)
+    Counts[j] = 0;
+  for(atom *Walker = start; Walker != end; Walker = Walker->next) {
+    Counts[Walker->type->Z]++;
+  }
+  for(element* Elemental = elemente->end; Elemental != elemente->start; Elemental = Elemental->previous) {
+    if (Counts[Elemental->Z] != 0)
+      sstr << Elemental->symbol << Counts[Elemental->Z];
+  }
+  return sstr.str();
 }
 

molecuilder/src/molecule.hpp

@@ -33 +33 @@
 #include "tesselation.hpp"
 #include "Patterns/Observer.hpp"
+#include "Patterns/Cacheable.hpp"
 
 /****************************************** forward declarations *****************************/
@@ -105 +106 @@
     char name[MAXSTRINGSIZE];         //!< arbitrary name
 
+  private:
+    Cacheable<string> formula;
+
 public:
   molecule(const periodentafel * const teil);
@@ -112 +116 @@
   const std::string getName();
   void setName(const std::string);
+  const std::string getFormula();
+  std::string calcFormula();
 
   // re-definition of virtual functions from PointCloud