--- trunk/src/integrators/DLM.cpp	2008/01/23 21:22:50	1216
+++ trunk/src/integrators/DLM.cpp	2012/03/16 21:17:36	1697
@@ -6,19 +6,10 @@
  * redistribute this software in source and binary code form, provided
  * that the following conditions are met:
  *
- * 1. Acknowledgement of the program authors must be made in any
- *    publication of scientific results based in part on use of the
- *    program.  An acceptable form of acknowledgement is citation of
- *    the article in which the program was described (Matthew
- *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
- *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
- *    Parallel Simulation Engine for Molecular Dynamics,"
- *    J. Comput. Chem. 26, pp. 252-271 (2005))
- *
- * 2. Redistributions of source code must retain the above copyright
+ * 1. Redistributions of source code must retain the above copyright
  *    notice, this list of conditions and the following disclaimer.
  *
- * 3. Redistributions in binary form must reproduce the above copyright
+ * 2. Redistributions in binary form must reproduce the above copyright
  *    notice, this list of conditions and the following disclaimer in the
  *    documentation and/or other materials provided with the
  *    distribution.
@@ -37,11 +28,20 @@
  * arising out of the use of or inability to use software, even if the
  * University of Notre Dame has been advised of the possibility of
  * such damages.
+ *
+ * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
+ * research, please cite the appropriate papers when you publish your
+ * work.  Good starting points are:
+ *                                                                      
+ * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
+ * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [4]  Vardeman & Gezelter, in progress (2009).                        
  */
  
 #include "DLM.hpp"
 
-namespace oopse {
+namespace OpenMD {
 
   void DLM::doRotate(StuntDouble* sd, Vector3d& ji, RealType dt) {
     RealType dt2 = 0.5 * dt;    
@@ -108,7 +108,7 @@ namespace oopse {
     RotMat3x3d rot = RotMat3x3d::identity(); // initalize rot as a unit matrix
 
     // use a small angle aproximation for sin and cosine
-
+    /*
     angleSqr = angle * angle;
     angleSqrOver4 = angleSqr / 4.0;
     top = 1.0 - angleSqrOver4;
@@ -116,10 +116,11 @@ namespace oopse {
 
     cosAngle = top / bottom;
     sinAngle = angle / bottom;
-
+    */
     // or don't use the small angle approximation:
-    //cosAngle = cos(angle);
-    //sinAngle = sin(angle);
+    cosAngle = cos(angle);
+    sinAngle = sin(angle);
+
     rot(axes1, axes1) = cosAngle;
     rot(axes2, axes2) = cosAngle;
 
@@ -129,7 +130,6 @@ namespace oopse {
     // rotate the momentum acoording to: ji[] = rot[][] * ji[]
     ji = rot * ji;
 
-
     // This code comes from converting an algorithm detailed in 
     // J. Chem. Phys. 107 (15), pp. 5840-5851 by Dullweber, 
     // Leimkuhler and McLachlan (DLM) for use in our code.