Changes in src/molecule.hpp [ef7d30:c550dd]

File:

• src/molecule.hpp (modified) (4 diffs)

src/molecule.hpp

@@ -29 +29 @@
 #include <string>
 
-#include "types.hpp"
+#include "defs.hpp"
 #include "graph.hpp"
 #include "stackclass.hpp"
@@ -53 +53 @@
 class periodentafel;
 class Vector;
+class Shape;
 
 /******************************** Some definitions for easier reading **********************************/
@@ -279 +280 @@
   void SetBoxDimension(Vector *dim);
   void ScanForPeriodicCorrection();
-  bool VerletForceIntegration(char *file, config &configuration, const size_t offset);
+  bool VerletForceIntegration(char *file, config &configuration);
   void Thermostats(config &configuration, double ActualTemp, int Thermostat);
   void PrincipalAxisSystem(bool DoRotate);
@@ -316 +317 @@
 
   molecule *CopyMolecule();
-  molecule* CopyMoleculeFromSubRegion(const Vector offset, const double *parallelepiped) const;
+  molecule* CopyMoleculeFromSubRegion(const Shape&) const;
 
   /// Fragment molecule by two different approaches: