Changes in src/molecule.hpp [833b15:06804b]

File:

• src/molecule.hpp (modified) (1 diff)

src/molecule.hpp

@@ -273 +273 @@
   bool CenterInBox();
   bool BoundInBox();
-  void CenterEdge();
+  void CenterEdge(Vector *max);
   void CenterOrigin();
   void CenterPeriodic();
-  void CenterAtVector(const Vector &newcenter);
-  void Translate(const Vector &x);
-  void TranslatePeriodically(const Vector &trans);
-  void Mirror(const Vector &x);
-  void Align(const Vector &n);
-  void Scale(const double *factor);
+  void CenterAtVector(Vector *newcenter);
+  void Translate(const Vector *x);
+  void TranslatePeriodically(const Vector *trans);
+  void Mirror(const Vector *x);
+  void Align(Vector *n);
+  void Scale(const double ** const factor);
   void DeterminePeriodicCenter(Vector &center, const enum HydrogenTreatment _treatment = ExcludeHydrogen);
-  const Vector DetermineCenterOfGravity() const;
-  const Vector DetermineCenterOfAll() const;
+  Vector * DetermineCenterOfGravity() const;
+  Vector * DetermineCenterOfAll() const;
+  Vector * DetermineCenterOfBox() const;
   void SetNameFromFilename(const char *filename);
+  void SetBoxDimension(Vector *dim);
   bool ScanForPeriodicCorrection();
   double VolumeOfConvexEnvelope(bool IsAngstroem);