Changeset c901e3 for molecuilder

Timestamp:

May 8, 2008, 12:01:42 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

b8eb3a

Parents:

7afa7e

Message:

new function CreateFatherLookupTable

Creates a lookup table for true father's atom:nr -> atom, which is used during the molecule::FragmentMolecule lateron. Implemented as a template to be used not only for atoms but also for bonds and others

File:

• molecuilder/src/helpers.hpp (modified) (1 diff)

molecuilder/src/helpers.hpp

@@ -61 +61 @@
 /********************************************** helpful template functions *********************************/
 
+/** Creates a lookup table for true father's Atom::Nr -> atom ptr.
+ * \param *out output stream for debugging
+ * \param *start begin of chain list
+ * \paran *end end of chain list
+ * \param **Lookuptable pointer to return allocated lookup table (should be NULL on start)
+ * \param count optional predetermined count for table (otherwise we set the count to highest true father id)
+ * \return true - success, false - failure
+ */
+template <typename T> bool CreateFatherLookupTable(ofstream *out, T *start, T *end, T **&LookupTable, int count = 0)
+{
+  bool status = true;
+  T *Walker = NULL;
+  int AtomNo;
+  
+  if (LookupTable != NULL) {
+    *out << "Pointer for Lookup table is not NULL! Aborting ..." <<endl;
+    return false;
+  }
+  
+  // count them
+  if (count == 0) {
+    Walker = start;
+    while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron 
+      Walker = Walker->next;
+      count = (count < Walker->GetTrueFather()->nr) ? Walker->GetTrueFather()->nr : count;
+    }
+  }
+  if (count <= 0) {
+    *out << "Count of lookup list is 0 or less." << endl;
+    return false;
+  }
+
+  // allocat and fill
+  LookupTable = (T **) Malloc(sizeof(T *)*count, "CreateFatherLookupTable - **LookupTable");
+  if (LookupTable == NULL) {
+    cerr << "LookupTable memory allocation failed!" << endl;
+    status = false;
+  } else {
+    Walker = start;
+    while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron 
+      Walker = Walker->next;
+      AtomNo = Walker->GetTrueFather()->nr;
+      if ((AtomNo >= 0) && (AtomNo < count)) {
+        //*out << "Setting LookupTable[" << AtomNo << "] to " << *Walker << endl;
+        LookupTable[AtomNo] = Walker;
+      } else {
+        *out << "Walker " << *Walker << " exceeded range of nuclear ids [0, " << count << ")." << endl; 
+        status = false;
+        break;
+      }
+    }
+  }
+  
+  return status; 
+};
+
+
+
 /******************************** Some templates for list management ***********************************/