| 1 | + | /* | 
| 2 | + | * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. | 
| 3 | + | * | 
| 4 | + | * The University of Notre Dame grants you ("Licensee") a | 
| 5 | + | * non-exclusive, royalty free, license to use, modify and | 
| 6 | + | * redistribute this software in source and binary code form, provided | 
| 7 | + | * that the following conditions are met: | 
| 8 | + | * | 
| 9 | + | * 1. Acknowledgement of the program authors must be made in any | 
| 10 | + | *    publication of scientific results based in part on use of the | 
| 11 | + | *    program.  An acceptable form of acknowledgement is citation of | 
| 12 | + | *    the article in which the program was described (Matthew | 
| 13 | + | *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher | 
| 14 | + | *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented | 
| 15 | + | *    Parallel Simulation Engine for Molecular Dynamics," | 
| 16 | + | *    J. Comput. Chem. 26, pp. 252-271 (2005)) | 
| 17 | + | * | 
| 18 | + | * 2. Redistributions of source code must retain the above copyright | 
| 19 | + | *    notice, this list of conditions and the following disclaimer. | 
| 20 | + | * | 
| 21 | + | * 3. Redistributions in binary form must reproduce the above copyright | 
| 22 | + | *    notice, this list of conditions and the following disclaimer in the | 
| 23 | + | *    documentation and/or other materials provided with the | 
| 24 | + | *    distribution. | 
| 25 | + | * | 
| 26 | + | * This software is provided "AS IS," without a warranty of any | 
| 27 | + | * kind. All express or implied conditions, representations and | 
| 28 | + | * warranties, including any implied warranty of merchantability, | 
| 29 | + | * fitness for a particular purpose or non-infringement, are hereby | 
| 30 | + | * excluded.  The University of Notre Dame and its licensors shall not | 
| 31 | + | * be liable for any damages suffered by licensee as a result of | 
| 32 | + | * using, modifying or distributing the software or its | 
| 33 | + | * derivatives. In no event will the University of Notre Dame or its | 
| 34 | + | * licensors be liable for any lost revenue, profit or data, or for | 
| 35 | + | * direct, indirect, special, consequential, incidental or punitive | 
| 36 | + | * damages, however caused and regardless of the theory of liability, | 
| 37 | + | * arising out of the use of or inability to use software, even if the | 
| 38 | + | * University of Notre Dame has been advised of the possibility of | 
| 39 | + | * such damages. | 
| 40 | + | */ | 
| 41 | + |  | 
| 42 |  | #include <stdio.h> | 
| 43 |  | #include <cmath> | 
| 44 |  |  | 
| 55 |  |  | 
| 56 |  | // associated Legendre polynomial | 
| 57 |  | p = LegendreP(L,M,costheta); | 
| 58 | < |  | 
| 58 | > |  | 
| 59 |  | if (functionType == RSH_SIN) { | 
| 60 |  | phase = sin((double)M * phi); | 
| 61 |  | } else { |