--- trunk/OOPSE/libmdtools/SimInfo.hpp	2003/05/30 21:31:48	542
+++ trunk/OOPSE/libmdtools/SimInfo.hpp	2003/07/16 02:11:02	621
@@ -56,7 +56,21 @@ class SimInfo{ (public)
 
   double lrPot; // the potential energy from the long range calculations.
 
-  double box_x, box_y, box_z; // the periodic boundry conditions
+  double Hmat[3][3];  // the periodic boundry conditions. The Hmat is the
+                      // column vectors of the x, y, and z box vectors.
+                      //   h1  h2  h3
+                      // [ Xx  Yx  Zx ]
+                      // [ Xy  Yy  Zy ]
+                      // [ Xz  Yz  Zz ]
+                      //   
+  double HmatInv[3][3];
+
+  double boxL[3]; // The Lengths of the 3 column vectors of Hmat
+  double boxVol;
+  int orthoRhombic;
+  
+
+
   double rList, rCut; // variables for the neighborlist
   
   int usePBC; // whether we use periodic boundry conditions.
@@ -109,10 +123,25 @@ class SimInfo{ (public)
   int getNDFraw();
 
   void setBox( double newBox[3] );
-  void getBox( double theBox[3] );
+  void setBoxM( double newBox[3][3] );
+  void getBoxM( double theBox[3][3] );
+  void scaleBox( double scale );
 
+  void wrapVector( double thePos[3] );
+
+  void matMul3(double a[3][3], double b[3][3], double out[3][3]);
+  void matVecMul3(double m[3][3], double inVec[3], double outVec[3]);
+  void invertMat3(double in[3][3], double out[3][3]);
+  void transposeMat3(double in[3][3], double out[3][3]);
+  void printMat3(double A[3][3]);
+  void printMat9(double A[9]);
+  double matDet3(double m[3][3]);
+  
 private:
   
+  void calcHmatInv( void );
+  void calcBoxL();
+
   // private function to initialize the fortran side of the simulation
   void (*setFsimulation) setFortranSimList;