--- trunk/OOPSE/libmdtools/Integrator.cpp	2004/04/15 16:18:26	1113
+++ trunk/OOPSE/libmdtools/Integrator.cpp	2004/05/13 21:08:05	1178
@@ -160,7 +160,7 @@ template<typename T> void Integrator<T>::integrate(voi
   double thermalTime = info->thermalTime;
   double resetTime = info->resetTime;
 
-
+  double difference;
   double currSample;
   double currThermal;
   double currStatus;
@@ -179,6 +179,10 @@ template<typename T> void Integrator<T>::integrate(voi
 
   readyCheck();
 
+  // remove center of mass drift velocity (in case we passed in a configuration
+  // that was drifting
+  tStats->removeCOMdrift();
+
   // initialize the forces before the first step
 
   calcForce(1, 1);
@@ -211,7 +215,8 @@ template<typename T> void Integrator<T>::integrate(voi
 #endif // is_mpi
 
   while (info->getTime() < runTime && !stopIntegrator()){
-    if ((info->getTime() + dt) >= currStatus){
+    difference = info->getTime() + dt - currStatus;
+    if (difference > 0 || fabs(difference) < 1e-4 ){
       calcPot = 1;
       calcStress = 1;
     }
@@ -687,6 +692,7 @@ template<typename T> void Integrator<T>::rotationPropa
 
   double angle;
   double A[3][3], I[3][3];
+  int i, j, k;
 
   // use the angular velocities to propagate the rotation matrix a
   // full time step
@@ -694,26 +700,42 @@ template<typename T> void Integrator<T>::rotationPropa
   sd->getA(A);
   sd->getI(I);
 
-  // rotate about the x-axis
-  angle = dt2 * ji[0] / I[0][0];
-  this->rotate( 1, 2, angle, ji, A );
+  if (sd->isLinear()) {
+    i = sd->linearAxis();
+    j = (i+1)%3;
+    k = (i+2)%3;
+    
+    angle = dt2 * ji[j] / I[j][j];
+    this->rotate( k, i, angle, ji, A );
 
-  // rotate about the y-axis
-  angle = dt2 * ji[1] / I[1][1];
-  this->rotate( 2, 0, angle, ji, A );
+    angle = dt * ji[k] / I[k][k];
+    this->rotate( i, j, angle, ji, A);
 
-  // rotate about the z-axis
-  angle = dt * ji[2] / I[2][2];
-  this->rotate( 0, 1, angle, ji, A);
+    angle = dt2 * ji[j] / I[j][j];
+    this->rotate( k, i, angle, ji, A );
 
-  // rotate about the y-axis
-  angle = dt2 * ji[1] / I[1][1];
-  this->rotate( 2, 0, angle, ji, A );
-
-  // rotate about the x-axis
-  angle = dt2 * ji[0] / I[0][0];
-  this->rotate( 1, 2, angle, ji, A );
-
+  } else {
+    // rotate about the x-axis
+    angle = dt2 * ji[0] / I[0][0];
+    this->rotate( 1, 2, angle, ji, A );
+    
+    // rotate about the y-axis
+    angle = dt2 * ji[1] / I[1][1];
+    this->rotate( 2, 0, angle, ji, A );
+    
+    // rotate about the z-axis
+    angle = dt * ji[2] / I[2][2];
+    this->rotate( 0, 1, angle, ji, A);
+    
+    // rotate about the y-axis
+    angle = dt2 * ji[1] / I[1][1];
+    this->rotate( 2, 0, angle, ji, A );
+    
+    // rotate about the x-axis
+    angle = dt2 * ji[0] / I[0][0];
+    this->rotate( 1, 2, angle, ji, A );
+    
+  }
   sd->setA( A  );
 }