Changeset ac86192 for molecuilder/src/builder.cpp

Timestamp:

Mar 18, 2010, 3:38:56 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

7e4dc3f

Parents:

800dc3

git-author:

Frederik Heber <heber@…> (03/18/10 15:29:54)

git-committer:

Frederik Heber <heber@…> (03/18/10 15:38:56)

Message:

Introduced CountHydrogenBridgeBonds() function.

• CountHydrogenBridgeBonds() in bondgraph.cpp counts hydrogen bridges in a system.
• MergeMolecules has a new case 'h'. The placement is this menu is however nonsense and should be corrected, when MeasureAtoms has a MoleculeListClass as parameter instead of a single molecule.

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

File:

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

molecuilder/src/builder.cpp

@@ -1090 +1090 @@
   Log() << Verbose(0) << "a - simple add of one molecule to another" << 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) << "m - multi-merge of all molecules" << endl;
   Log() << Verbose(0) << "s - scatter merge of two molecules" << endl;
@@ -1140 +1141 @@
         if ((src != -1) && (dest != -1))
           molecules->EmbedMerge(destmol, srcmol);
+      }
+      break;
+
+    case 'h':
+      {
+        int Z;
+        cout << "Please enter interface element: ";
+        cin >> Z;
+        element * const InterfaceElement = periode->FindElement(Z);
+        cout << endl << "There are " << CountHydrogenBridgeBonds(molecules, InterfaceElement) << " hydrogen bridges with connections to " << (InterfaceElement != 0 ? InterfaceElement->name : "None") << "." << endl;
       }
       break;