Changes in src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp [0430e3:6e5084]

File:

• src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) (5 diffs)

src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp

@@ -10 +10 @@
 #include "Actions/AnalysisAction/PrincipalAxisSystemAction.hpp"
 #include "Actions/ActionRegistry.hpp"
+#include "Helpers/Log.hpp"
+#include "Helpers/Verbose.hpp"
+#include "LinearAlgebra/Matrix.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "element.hpp"
 #include "molecule.hpp"
-#include "log.hpp"
-#include "verbose.hpp"
 
 #include <iostream>
@@ -21 +24 @@
 #include "UIElements/UIFactory.hpp"
 #include "UIElements/Dialog.hpp"
-#include "UIElements/ValueStorage.hpp"
+#include "Actions/ValueStorage.hpp"
 
 const char AnalysisPrincipalAxisSystemAction::NAME[] = "principal-axis-system";
@@ -36 +39 @@
 };
 
-Dialog* AnalysisPrincipalAxisSystemAction::createDialog() {
-  Dialog *dialog = UIFactory::getInstance().makeDialog();
+Dialog* AnalysisPrincipalAxisSystemAction::fillDialog(Dialog *dialog) {
+  ASSERT(dialog,"No Dialog given when filling action dialog");
 
   dialog->queryEmpty(NAME, ValueStorage::getInstance().getDescription(NAME));
@@ -46 +49 @@
 Action::state_ptr AnalysisPrincipalAxisSystemAction::performCall() {
   molecule *mol = NULL;
+  Matrix InertiaTensor;
 
   ValueStorage::getInstance().queryCurrentValue(NAME, mol);
@@ -51 +55 @@
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
     molecule *mol = iter->second;
-    mol->PrincipalAxisSystem(false);
+    Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
+
+    // reset inertia tensor
+    InertiaTensor.zero();
+
+    // sum up inertia tensor
+    for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      Vector x = (*iter)->x;
+      x -= *CenterOfGravity;
+      InertiaTensor.at(0,0) += (*iter)->type->mass*(x[1]*x[1] + x[2]*x[2]);
+      InertiaTensor.at(0,1) += (*iter)->type->mass*(-x[0]*x[1]);
+      InertiaTensor.at(0,2) += (*iter)->type->mass*(-x[0]*x[2]);
+      InertiaTensor.at(1,0) += (*iter)->type->mass*(-x[1]*x[0]);
+      InertiaTensor.at(1,1) += (*iter)->type->mass*(x[0]*x[0] + x[2]*x[2]);
+      InertiaTensor.at(1,2) += (*iter)->type->mass*(-x[1]*x[2]);
+      InertiaTensor.at(2,0) += (*iter)->type->mass*(-x[2]*x[0]);
+      InertiaTensor.at(2,1) += (*iter)->type->mass*(-x[2]*x[1]);
+      InertiaTensor.at(2,2) += (*iter)->type->mass*(x[0]*x[0] + x[1]*x[1]);
+    }
+    // print InertiaTensor for debugging
+    DoLog(0) && (Log() << Verbose(0) << "The inertia tensor is:" << InertiaTensor << endl);
   }
   return Action::success;