--- trunk/OOPSE/libmdtools/SimInfo.hpp	2003/07/08 20:56:10	574
+++ trunk/OOPSE/libmdtools/SimInfo.hpp	2003/07/10 17:10:56	588
@@ -56,22 +56,15 @@ class SimInfo{ (public)
 
   double lrPot; // the potential energy from the long range calculations.
 
-  double Hmat[9]; // 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 ]
-                  //   
-                  // to preserve compatibility with Fortran the
-                  // ordering in the array is as follows:
-                  // 
-                  // [ 0 3 6 ]
-                  // [ 1 4 7 ]
-                  // [ 2 5 8 ]
+  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 HmatI[9]; // the inverted Hmat;
   double boxLx, boxLy, boxLz; // the box Lengths
   double boxVol;
   int orthoRhombic;
@@ -130,15 +123,20 @@ class SimInfo{ (public)
   int getNDFraw();
 
   void setBox( double newBox[3] );
-  void setBoxM( double newBox[9] );
-  void getBoxM( double theBox[9] );
+  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]);
+  double matDet3(double m[3][3]);
+  
 private:
   
-  void calcHmatI( void );
+  void calcHmatInv( void );
   void calcBoxL();
 
   // private function to initialize the fortran side of the simulation