--- trunk/src/math/LegendrePolynomial.cpp 2006/01/30 22:25:27 876 +++ trunk/src/math/LegendrePolynomial.cpp 2009/11/25 20:02:06 1390 @@ -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 "math/LegendrePolynomial.hpp" -namespace oopse { +namespace OpenMD { LegendrePolynomial::LegendrePolynomial(int maxPower) : maxPower_(maxPower){ assert(maxPower >= 0); @@ -59,8 +59,9 @@ namespace oopse { //P_{l+1}= \frac{(2l+1)(x)P_l-l P_{l-1}{l+1} for (int i = 2; i <= maxPower; ++i) { DoublePolynomial pn; - - pn = polyList_[i-1] * x * static_cast((2*i+1)/(i+1)) - polyList_[i-2] * static_cast(i/(i+1)); + RealType tmp1 = (2.0*i-1.0)/i; + RealType tmp2 = (i-1.0)/i; + pn = polyList_[i-1] * x * tmp1 - polyList_[i-2] * tmp2; polyList_.push_back(pn); } }