Changes in src/Legacy/oldmenu.cpp [35b698:bdc91e]

File:

• src/Legacy/oldmenu.cpp (modified) (4 diffs)

src/Legacy/oldmenu.cpp

@@ -10 +10 @@
 
 #include "Legacy/oldmenu.hpp"
+#include "analysis_bonds.hpp"
 #include "analysis_correlation.hpp"
 #include "World.hpp"
@@ -509 +510 @@
   Log() << Verbose(0) << " f - calculate temperature from current velocity" << endl;
   Log() << Verbose(0) << " g - output all temperatures per step from velocities" << endl;
+  Log() << Verbose(0) << " h - count the number of hydrogen bonds" << endl;
   Log() << Verbose(0) << "all else - go back" << endl;
   Log() << Verbose(0) << "===============================================" << endl;
@@ -574 +576 @@
         const LinkedCell *LCList = NULL;
         LCList = new LinkedCell(mol, 10.);
-        FindConvexBorder(mol, TesselStruct, LCList, NULL);
+        Boundaries *BoundaryPoints = NULL;
+        FindConvexBorder(mol, BoundaryPoints TesselStruct, LCList, NULL);
         double clustervolume = VolumeOfConvexEnvelope(TesselStruct, configuration);
         Log() << Verbose(0) << "The tesselated surface area is " << clustervolume << "." << endl;\
@@ -597 +600 @@
         output->close();
         delete(output);
+      }
+      break;
+    case 'h':
+      {
+        int Z1;
+        cout << "Please enter first interface element: ";
+        cin >> Z1;
+        const element * InterfaceElement = World::getInstance().getPeriode()->FindElement(Z1);
+        int Z2;
+        cout << "Please enter second interface element: ";
+        cin >> Z2;
+        const element * InterfaceElement2 = World::getInstance().getPeriode()->FindElement(Z2);
+        cout << endl << "There are " << CountHydrogenBridgeBonds(World::getInstance().getMolecules(), InterfaceElement, InterfaceElement2) << " hydrogen bridges with connections to " << (InterfaceElement != 0 ? InterfaceElement->name : "None") << " and " << (InterfaceElement2 != 0 ? InterfaceElement2->name : "None") << "." << endl;
       }
       break;