Changes in src/Legacy/oldmenu.cpp [42a101:bfd839]

File:

• src/Legacy/oldmenu.cpp (modified) (6 diffs)

src/Legacy/oldmenu.cpp

@@ -8 +8 @@
 
 #include "Legacy/oldmenu.hpp"
+#include "analysis_bonds.hpp"
 #include "analysis_correlation.hpp"
 #include "World.hpp"
@@ -26 +27 @@
 #include "vector_ops.hpp"
 #include "Plane.hpp"
-#include "Line.hpp"
 
 #include "UIElements/UIFactory.hpp"
@@ -185 +185 @@
           // rotate vector around first angle
           first->x = x;
-          first->x = Line(zeroVec,z).rotateVector(first->x,b - M_PI);
+          first->x = RotateVector(first->x,z,b - M_PI);
           Log() << Verbose(0) << "Rotated vector: " << first->x << endl,
           // remove the projection onto the rotation plane of the second angle
@@ -201 +201 @@
           // rotate another vector around second angle
           n = y;
-          n = Line(zeroVec,x).rotateVector(n,c - M_PI);
+          n = RotateVector(n,x,c - M_PI);
           Log() << Verbose(0) << "2nd Rotated vector: " << n << endl;
 
@@ -502 +502 @@
   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;
@@ -592 +593 @@
         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;