--- trunk/src/math/RealSphericalHarmonic.cpp	2004/10/18 16:30:04	98
+++ trunk/src/math/RealSphericalHarmonic.cpp	2006/05/17 21:51:42	963
@@ -1,6 +1,47 @@
+/*
+ * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
+ *
+ * The University of Notre Dame grants you ("Licensee") a
+ * non-exclusive, royalty free, license to use, modify and
+ * 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
+ *    notice, this list of conditions and the following disclaimer.
+ *
+ * 3. 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.
+ *
+ * This software is provided "AS IS," without a warranty of any
+ * kind. All express or implied conditions, representations and
+ * warranties, including any implied warranty of merchantability,
+ * fitness for a particular purpose or non-infringement, are hereby
+ * excluded.  The University of Notre Dame and its licensors shall not
+ * be liable for any damages suffered by licensee as a result of
+ * using, modifying or distributing the software or its
+ * derivatives. In no event will the University of Notre Dame or its
+ * licensors be liable for any lost revenue, profit or data, or for
+ * direct, indirect, special, consequential, incidental or punitive
+ * damages, however caused and regardless of the theory of liability,
+ * 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.
+ */
+ 
 #include <stdio.h>
 #include <cmath>
-
+#include <limits>
 #include "math/RealSphericalHarmonic.hpp"
 
 using namespace oopse;
@@ -8,17 +49,17 @@ RealSphericalHarmonic::RealSphericalHarmonic() {
 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 == SH_SIN) {
-    phase = sin((double)M * phi);
+ 
+  if (functionType == RSH_SIN) {
+    phase = sin((RealType)M * phi);
   } else {
-    phase = cos((double)M * phi);
+    phase = cos((RealType)M * phi);
   }
   
   return coefficient*p*phase;
@@ -27,7 +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.
@@ -40,16 +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;
@@ -59,11 +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;