Changeset 7e4dc3f for molecuilder/src/builder.cpp

Timestamp:

Mar 19, 2010, 3:42:58 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

32526c

Parents:

ac86192

git-author:

Frederik Heber <heber@…> (03/19/10 14:03:54)

git-committer:

Frederik Heber <heber@…> (03/19/10 15:42:58)

Message:

Implemented counting of bonds over all atoms.

• new functions in bondgraph.cpp: CountBondsOfTwo(), CountBondsOfThree()
• both are introduced into MergeMolecules(), case 'b' and 'B'

Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/builder.cpp (modified) (2 diffs)

molecuilder/src/builder.cpp

@@ -1089 +1089 @@
   Log() << Verbose(0) << "===========MERGE MOLECULES=====================" << endl;
   Log() << Verbose(0) << "a - simple add of one molecule to another" << endl;
+  Log() << Verbose(0) << "b - count the number of bonds of two elements" << endl;
+  Log() << Verbose(0) << "B - count the number of bonds of three elements " << endl;
   Log() << Verbose(0) << "e - embedding merge of two molecules" << endl;
   Log() << Verbose(0) << "h - count the number of hydrogen bonds" << endl;
+  Log() << Verbose(0) << "b - count the number of hydrogen bonds" << endl;
   Log() << Verbose(0) << "m - multi-merge of all molecules" << endl;
   Log() << Verbose(0) << "s - scatter merge of two molecules" << endl;
@@ -1124 +1127 @@
       }
       break;
+
+    case 'b':
+      {
+        const int nr = 2;
+        char *names[nr] = {"first", "second"};
+        int Z[nr];
+        element *elements[nr];
+        for (int i=0;i<nr;i++) {
+          Z[i] = 0;
+          do {
+            cout << "Enter " << names[i] << " element: ";
+            cin >> Z[i];
+          } while ((Z[i] <= 0) && (Z[i] > MAX_ELEMENTS));
+          elements[i] = periode->FindElement(Z[i]);
+        }
+        const int count = CountBondsOfTwo(molecules, elements[0], elements[1]);
+        cout << endl << "There are " << count << " ";
+        for (int i=0;i<nr;i++) {
+          if (i==0)
+            cout << elements[i]->symbol;
+          else
+            cout << "-" << elements[i]->symbol;
+        }
+        cout << " bonds." << endl;
+      }
+    break;
+
+    case 'B':
+      {
+        const int nr = 3;
+        char *names[nr] = {"first", "second", "third"};
+        int Z[nr];
+        element *elements[nr];
+        for (int i=0;i<nr;i++) {
+          Z[i] = 0;
+          do {
+            cout << "Enter " << names[i] << " element: ";
+            cin >> Z[i];
+          } while ((Z[i] <= 0) && (Z[i] > MAX_ELEMENTS));
+          elements[i] = periode->FindElement(Z[i]);
+        }
+        const int count = CountBondsOfThree(molecules, elements[0], elements[1], elements[2]);
+        cout << endl << "There are " << count << " ";
+        for (int i=0;i<nr;i++) {
+          if (i==0)
+            cout << elements[i]->symbol;
+          else
+            cout << "-" << elements[i]->symbol;
+        }
+        cout << " bonds." << endl;
+      }
+    break;
 
     case 'e':