Changes in src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp [83f176:6e5084]

File:

• src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp (modified) (3 diffs)

src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp

@@ -1 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
 /*
  * PrincipalAxisSystemAction.cpp
@@ -12 +5 @@
  *      Author: heber
  */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
 
 #include "Helpers/MemDebug.hpp"
@@ -74 +62 @@
     // sum up inertia tensor
     for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-      Vector x = (*iter)->getPosition();
+      Vector x = (*iter)->x;
       x -= *CenterOfGravity;
-      const double mass = (*iter)->getType()->getMass();
-      InertiaTensor.at(0,0) += mass*(x[1]*x[1] + x[2]*x[2]);
-      InertiaTensor.at(0,1) += mass*(-x[0]*x[1]);
-      InertiaTensor.at(0,2) += mass*(-x[0]*x[2]);
-      InertiaTensor.at(1,0) += mass*(-x[1]*x[0]);
-      InertiaTensor.at(1,1) += mass*(x[0]*x[0] + x[2]*x[2]);
-      InertiaTensor.at(1,2) += mass*(-x[1]*x[2]);
-      InertiaTensor.at(2,0) += mass*(-x[2]*x[0]);
-      InertiaTensor.at(2,1) += mass*(-x[2]*x[1]);
-      InertiaTensor.at(2,2) += mass*(x[0]*x[0] + x[1]*x[1]);
+      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