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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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#ifndef IO_MPIBASS_H |
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#define IO_MPIBASS_H |
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#include "config.h" |
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|
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#define MPI_INTERFACE_ABORT 2 |
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#define MPI_INTERFACE_DONE 1 |
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#define MPI_INTERFACE_CONTINUE 0 |
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|
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#include <mpi.h> |
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|
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#ifndef __is_lex__ |
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#include "io/BASS_interface.h" |
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#endif |
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|
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#ifdef __cplusplus |
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extern "C" { |
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#endif |
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|
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void mpiInterfaceExit(void); |
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void mpiEventInit(void); |
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#ifndef __is_lex__ |
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void throwMPIEvent(event* event); |
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void mpiEventLoop(void); |
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#endif |
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|
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#ifdef __cplusplus |
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} |
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#endif |
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|
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// Structure to pass mpi a BASS event |
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|
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typedef struct mpiBASSEvent{ |
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int type; |
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double d1,d2,d3; |
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int i1; |
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char cArray[120]; |
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char lhs[80]; |
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} mBEvent; |
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|
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// types for mpiBASSEvent.type |
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#define mpiMOLECULE 0 |
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#define mpiATOM 1 |
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#define mpiBOND 2 |
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#define mpiBEND 3 |
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#define mpiTORSION 4 |
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#define mpiCOMPONENT 5 |
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#define mpiPOSITION 6 |
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#define mpiASSIGNMENT_i 7 |
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#define mpiASSIGNMENT_d 8 |
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#define mpiASSIGNMENT_s 9 |
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#define mpiMEMBERS 10 |
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#define mpiCONSTRAINT 11 |
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#define mpiORIENTATION 12 |
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#define mpiBLOCK_END 13 |
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#define mpiZCONSTRAINT 14 |
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#define mpiRIGIDBODY 15 |
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#define mpiCUTOFFGROUP 16 |
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#define mpiMEMBER 17 |
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|
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|
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// Define the mpi datatype |
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#ifdef __mpiBASSEVENT |
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MPI_Datatype mpiBASSEventType; |
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#endif |
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|
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#endif |
