--- trunk/src/constraints/ZconsStruct.hpp 2005/01/12 22:41:40 246 +++ trunk/src/constraints/ZconsStruct.hpp 2009/11/25 20:02:06 1390 @@ -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. @@ -37,35 +28,44 @@ * 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). */ #ifndef CONSTRAINTS_ZCONSSTRUCT_HPP #define CONSTRAINTS_ZCONSSTRUCT_HPP #include "primitives/Molecule.hpp" -namespace oopse { +namespace OpenMD { -struct ZconstraintParam { - double zTargetPos; /**< target zconstraint position */ - double kz; /**< force constant */ - double cantVel; /**< The velocity of cantilever */ -}; + struct ZconstraintParam { + RealType zTargetPos; /**< target zconstraint position */ + RealType kz; /**< force constant */ + RealType cantVel; /**< The velocity of cantilever */ + }; -struct ZconstraintMol { + struct ZconstraintMol { Molecule* mol; ZconstraintParam param; - double fz; - double zpos; - double cantPos; /**< current position of cantilever */ - double endFixingTime; -}; + RealType fz; + RealType zpos; + RealType cantPos; /**< current position of cantilever */ + RealType endFixingTime; + }; -struct ZconsData{ + struct ZconsData{ int zmolIndex; - double zforce; - double zpos; - double zconsPos; -}; + RealType zforce; + RealType zpos; + RealType zconsPos; + }; }