Changes in src/atom.hpp [c550dd:ad2b411]

File:

• src/atom.hpp (modified) (3 diffs)

src/atom.hpp

@@ -35 +35 @@
 class World;
 class molecule;
-class Shape;
 
 /********************************************** declarations *******************************/
@@ -52 +51 @@
 
   bool OutputIndexed(ofstream * const out, const int ElementNo, const int AtomNo, const char *comment = NULL) const;
-  bool OutputArrayIndexed(ostream * const out, const int *ElementNo, int *AtomNo, const char *comment = NULL) const;
+  bool OutputArrayIndexed(ofstream * const out, const int *ElementNo, int *AtomNo, const char *comment = NULL) const;
   bool OutputXYZLine(ofstream *out) const;
   bool OutputTrajectory(ofstream * const out, const int *ElementNo, int *AtomNo, const int step) const;
   bool OutputTrajectoryXYZ(ofstream * const out, const int step) const;
-  void OutputMPQCLine(ostream * const out, const Vector *center, int *AtomNo) const;
+  void OutputMPQCLine(ofstream * const out, const Vector *center, int *AtomNo) const;
 
   void InitComponentNr();
@@ -67 +66 @@
   double DistanceToVector(const Vector &origin) const;
   double DistanceSquaredToVector(const Vector &origin) const;
-  bool IsInShape(const Shape&) const;
+  bool IsInParallelepiped(const Vector offset, const double *parallelepiped) const;
 
   // getter and setter