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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#ifdef __C |
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#ifdef __OPENMD_C |
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#ifndef __FSIMULATION |
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/** This header provides dual access for the simulation structure between |
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fortran and C for the simtype structure. NOTE: Sequence of struct |
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components must match between C and fortran and in general be packed |
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double,int,char. |
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RealType,int,char. |
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*/ |
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typedef struct{ |
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double dielect; |
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int SIM_uses_PBC; |
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int SIM_uses_DirectionalAtoms; |
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int SIM_uses_LennardJones; |
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int SIM_uses_Electrostatics; |
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int SIM_uses_Charges; |
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int SIM_uses_Dipoles; |
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int SIM_uses_Sticky; |
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int SIM_uses_GayBerne; |
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int SIM_uses_EAM; |
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int SIM_uses_Shapes; |
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int SIM_uses_FLARB; |
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int SIM_uses_RF; |
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int SIM_uses_MetallicAtoms; |
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int SIM_uses_AtomicVirial; |
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int SIM_requires_SkipCorrection; |
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int SIM_requires_SelfCorrection; |
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} simtype; |
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#endif //__FSIMULATION |
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#endif //__C |
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#endif /*__FSIMULATION*/ |
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#endif /*__OPENMD_C*/ |
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#ifdef __FORTRAN90 |
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type, public :: simtype |
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PRIVATE |
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SEQUENCE |
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!! Dielectric Constant for reaction field |
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real ( kind = dp ) :: dielect = 0.0_dp |
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!! Periodic Boundry Conditions |
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logical :: SIM_uses_PBC |
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logical :: SIM_uses_DirectionalAtoms |
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logical :: SIM_uses_LennardJones |
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logical :: SIM_uses_Electrostatics |
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logical :: SIM_uses_Charges |
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logical :: SIM_uses_Dipoles |
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logical :: SIM_uses_Sticky |
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logical :: SIM_uses_GayBerne |
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logical :: SIM_uses_EAM |
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logical :: SIM_uses_Shapes |
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logical :: SIM_uses_FLARB |
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logical :: SIM_uses_RF |
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end type simtype |
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#endif |
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type, public :: simtype |
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PRIVATE |
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SEQUENCE |
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!! Periodic Boundry Conditions |
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logical :: SIM_uses_PBC |
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logical :: SIM_uses_DirectionalAtoms |
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logical :: SIM_uses_MetallicAtoms |
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logical :: SIM_uses_AtomicVirial |
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logical :: SIM_requires_SkipCorrection |
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logical :: SIM_requires_SelfCorrection |
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end type simtype |
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#endif |
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