--- trunk/src/math/RealSphericalHarmonic.hpp 2004/10/18 16:30:04 98 +++ trunk/src/math/RealSphericalHarmonic.hpp 2006/05/17 21:51:42 963 @@ -1,3 +1,44 @@ +/* + * 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. + */ + /** * @file RealSphericalHarmonic.hpp * @author Dan Gezelter @@ -9,10 +50,10 @@ #define MATH_REALSPHERICALHARMONIC_HPP #include +#include "config.h" +#define RSH_SIN 0 +#define RSH_COS 1 -#define SH_SIN 0 -#define SH_COS 1 - namespace oopse { class RealSphericalHarmonic { public: @@ -26,28 +67,28 @@ namespace oopse { void setM(int theM) { M = theM; }; int getM() { return M; } - void setCoefficient(double co) {coefficient = co;} - double getCoefficient() {return coefficient;} + void setCoefficient(RealType co) {coefficient = co;} + RealType getCoefficient() {return coefficient;} void setFunctionType(short int theType) {functionType = theType;} short int getFunctionType() { return functionType; } - void makeSinFunction() {functionType = SH_SIN;} - void makeCosFunction() {functionType = SH_COS;} + void makeSinFunction() {functionType = RSH_SIN;} + void makeCosFunction() {functionType = RSH_COS;} - bool isSinFunction() { return functionType == SH_SIN ? true : false;} - bool isCosFunction() { return functionType == SH_COS ? true : false;} + bool isSinFunction() { return functionType == RSH_SIN ? true : false;} + bool isCosFunction() { return functionType == RSH_COS ? true : false;} - double getValueAt(double costheta, double phi); + RealType getValueAt(RealType costheta, RealType phi); protected: - double LegendreP (int l, int m, double x); + RealType LegendreP (int l, int m, RealType x); int L; int M; short int functionType; - double coefficient; + RealType coefficient; }; }