--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/10 22:15:53	590
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/15 21:34:56	618
@@ -34,6 +34,7 @@ SimInfo::SimInfo(){
   setTemp = 0;
   thermalTime = 0.0;
   rCut = 0.0;
+  ecr = 0.0;
 
   usePBC = 0;
   useLJ = 0; 
@@ -77,11 +78,11 @@ void SimInfo::setBoxM( double theBox[3][3] ){
   for(i=0; i < 3; i++) 
     for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
   
-  cerr 
-    << "setting Hmat ->\n"
-    << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n"
-    << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n"
-    << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n";
+  //  cerr 
+  // << "setting Hmat ->\n"
+  // << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n"
+  // << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n"
+  // << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n";
 
   calcBoxL();
   calcHmatInv();
@@ -122,22 +123,21 @@ void SimInfo::setBoxM( double theBox[3][3] ){
     refreshSim();
   }
 
-  if (rCut > maxCutoff) {
+  if( ecr > maxCutoff ){
+
     sprintf( painCave.errMsg,
-             "New Box size is forcing cutoff radius down to %lf\n",
+             "New Box size is forcing electrostatic cutoff radius "
+	     "down to %lf\n",
              maxCutoff );
     painCave.isFatal = 0;
     simError();
 
-    status = 0;
-    LJ_new_rcut(&rCut, &status);
-    if (status != 0) {
-      sprintf( painCave.errMsg,
-               "Error in recomputing LJ shifts based on new rcut\n");
-      painCave.isFatal = 1;
-      simError();
-    }
+    ecr = maxCutoff;
+    est = 0.05 * ecr;
+
+    refreshSim();
   }
+    
 }
  
 
@@ -153,7 +153,7 @@ void SimInfo::scaleBox(double scale) {
   double theBox[3][3];
   int i, j;
 
-  cerr << "Scaling box by " << scale << "\n";
+  // cerr << "Scaling box by " << scale << "\n";
 
   for(i=0; i<3; i++) 
     for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale;
@@ -266,7 +266,39 @@ void SimInfo::matVecMul3(double m[3][3], double inVec[
   outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2;
   outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2;
 }
+
+void SimInfo::transposeMat3(double in[3][3], double out[3][3]) {
+  double temp[3][3];
+  int i, j;
+
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      temp[j][i] = in[i][j];
+    }
+  }
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      out[i][j] = temp[i][j];
+    }
+  }
+}
   
+void SimInfo::printMat3(double A[3][3] ){
+
+  std::cerr 
+	    << "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n"
+	    << "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n"
+	    << "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n";
+}
+
+void SimInfo::printMat9(double A[9] ){
+
+  std::cerr 
+	    << "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n"
+	    << "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n"
+	    << "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n";
+}
+
 void SimInfo::calcBoxL( void ){
 
   double dx, dy, dz, dsq;