--- trunk/OOPSE-3.0/src/types/AtomTypeProperties.h 2005/01/12 22:41:40 1930 +++ trunk/OOPSE-3.0/src/types/AtomTypeProperties.h 2005/05/05 14:47:35 2220 @@ -1,44 +1,3 @@ - /* - * 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. - */ - #ifdef __C #ifndef TYPES_ATOMTYPEPROPERTIES_H #define TYPES_ATOMTYPEPROPERTIES_H @@ -54,8 +13,10 @@ typedef struct{ int is_LennardJones; int is_Charge; int is_Dipole; + int is_SplitDipole; int is_Quadrupole; int is_Sticky; + int is_StickyPower; int is_GayBerne; int is_EAM; int is_Shape; @@ -66,18 +27,20 @@ type :: AtomTypeProperties #ifdef __FORTRAN90 -type :: AtomTypeProperties - SEQUENCE - integer :: ident - integer :: is_Directional - integer :: is_LennardJones - integer :: is_Charge - integer :: is_Dipole - integer :: is_Quadrupole - integer :: is_Sticky - integer :: is_GayBerne - integer :: is_EAM - integer :: is_Shape - integer :: is_FLARB -end type AtomTypeProperties + type :: AtomTypeProperties + SEQUENCE + integer :: ident + integer :: is_Directional + integer :: is_LennardJones + integer :: is_Charge + integer :: is_Dipole + integer :: is_SplitDipole + integer :: is_Quadrupole + integer :: is_Sticky + integer :: is_StickyPower + integer :: is_GayBerne + integer :: is_EAM + integer :: is_Shape + integer :: is_FLARB + end type AtomTypeProperties #endif