--- trunk/src/math/RealSphericalHarmonic.cpp	2005/01/12 22:41:40	246
+++ trunk/src/math/RealSphericalHarmonic.cpp	2010/05/10 17:28:26	1442
@@ -1,4 +1,4 @@
- /*
+/*
  * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
  *
  * The University of Notre Dame grants you ("Licensee") a
@@ -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.
@@ -37,29 +28,38 @@
  * 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 <stdio.h>
 #include <cmath>
-
+#include <limits>
 #include "math/RealSphericalHarmonic.hpp"
 
-using namespace oopse;
+using namespace OpenMD;
 
 RealSphericalHarmonic::RealSphericalHarmonic() {
 }
 
-double RealSphericalHarmonic::getValueAt(double costheta, double phi) {
+RealType RealSphericalHarmonic::getValueAt(RealType costheta, RealType phi) {
   
-  double p, phase;
+  RealType p, phase;
   
   // associated Legendre polynomial
   p = LegendreP(L,M,costheta);
  
   if (functionType == RSH_SIN) {
-    phase = sin((double)M * phi);
+    phase = sin((RealType)M * phi);
   } else {
-    phase = cos((double)M * phi);
+    phase = cos((RealType)M * phi);
   }
   
   return coefficient*p*phase;
@@ -68,7 +68,7 @@ double RealSphericalHarmonic::getValueAt(double costhe
 
 //---------------------------------------------------------------------------//
 //
-// double LegendreP (int l, int m, double x);
+// RealType LegendreP (int l, int m, RealType x);
 //
 // Computes the value of the associated Legendre polynomial P_lm (x)
 // of order l at a given point.
@@ -81,16 +81,17 @@ double RealSphericalHarmonic::getValueAt(double costhe
 //   value of the polynomial in x
 //
 //---------------------------------------------------------------------------//
-double RealSphericalHarmonic::LegendreP (int l, int m, double x) {
+RealType RealSphericalHarmonic::LegendreP (int l, int m, RealType x) {
   // check parameters
   if (m < 0 || m > l || fabs(x) > 1.0) {
     printf("LegendreP got a bad argument: l = %d\tm = %d\tx = %lf\n", l, m, x);
-    return NAN;
+//    return NAN;
+	return std::numeric_limits <RealType>:: quiet_NaN();
   }
   
-  double pmm = 1.0;
+  RealType pmm = 1.0;
   if (m > 0) {
-    double h = sqrt((1.0-x)*(1.0+x)),
+    RealType h = sqrt((1.0-x)*(1.0+x)),
       f = 1.0;
     for (int i = 1; i <= m; i++) {
       pmm *= -f * h;
@@ -100,11 +101,11 @@ double RealSphericalHarmonic::LegendreP (int l, int m,
   if (l == m)
     return pmm;
   else {
-    double pmmp1 = x * (2 * m + 1) * pmm;
+    RealType pmmp1 = x * (2 * m + 1) * pmm;
     if (l == (m+1))
       return pmmp1;
     else {
-      double pll = 0.0;
+      RealType pll = 0.0;
       for (int ll = m+2; ll <= l; ll++) {
         pll = (x * (2 * ll - 1) * pmmp1 - (ll + m - 1) * pmm) / (ll - m);
         pmm = pmmp1;