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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 IS_MPI |
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#define __mpiBASSEVENT |
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#include "mpiBASS.h" |
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#include "simError.h" |
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#include "io/mpiBASS.h" |
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#include "utils/simError.h" |
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|
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void mpiCatchEvent(void); |
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switch (the_event->event_type){ |
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case MOLECULE: |
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mpiEventContainer.type = mpiMOLECULE; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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break; |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int */ |
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break; |
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|
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case RIGIDBODY: |
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mpiEventContainer.type = mpiRIGIDBODY; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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break; |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int */ |
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break; |
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|
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case CUTOFFGROUP: |
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mpiEventContainer.type = mpiCUTOFFGROUP; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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break; |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int */ |
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break; |
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|
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case ATOM: |
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mpiEventContainer.type = mpiATOM; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int*/ |
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break; |
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|
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case BOND: |
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mpiEventContainer.type = mpiBOND; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int*/ |
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break; |
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|
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case BEND: |
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mpiEventContainer.type = mpiBEND; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int*/ |
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break; |
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|
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case TORSION: |
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mpiEventContainer.type = mpiTORSION; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int*/ |
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break; |
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|
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case ZCONSTRAINT: |
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mpiEventContainer.type = mpiZCONSTRAINT; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int*/ |
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break; |
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|
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case COMPONENT: |
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mpiEventContainer.type = mpiCOMPONENT; |
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mpiEventContainer.i1 = the_event->evt.blk_index; // pack block index into first int |
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mpiEventContainer.i1 = the_event->evt.blk_index; /* pack block index into first int*/ |
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break; |
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|
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case POSITION: |
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mpiEventContainer.type = mpiPOSITION; |
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mpiEventContainer.d1 = the_event->evt.pos.x; // pack pos coord into d |
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mpiEventContainer.d1 = the_event->evt.pos.x; /* pack pos coord into d*/ |
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mpiEventContainer.d2 = the_event->evt.pos.y; |
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mpiEventContainer.d3 = the_event->evt.pos.z; |
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break; |
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|
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case ORIENTATION: |
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mpiEventContainer.type = mpiORIENTATION; |
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mpiEventContainer.d1 = the_event->evt.ornt.phi; // pack orientation coord into d |
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mpiEventContainer.d1 = the_event->evt.ornt.phi; /* pack orientation coord into d*/ |
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mpiEventContainer.d2 = the_event->evt.ornt.theta; |
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mpiEventContainer.d3 = the_event->evt.ornt.psi; |
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break; |
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|
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case CONSTRAINT: |
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mpiEventContainer.type = mpiCONSTRAINT; |
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mpiEventContainer.d1 = the_event->evt.cnstr; // pack constraint coord into d |
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mpiEventContainer.d1 = the_event->evt.cnstr; /* pack constraint coord into d*/ |
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break; |
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case MEMBERS: |
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mpiEventContainer.type = mpiMEMBERS; |
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mpiEventContainer.i1 = the_event->evt.mbrs.nMembers ; // pack member ints into i |
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mpiEventContainer.i1 = the_event->evt.mbrs.nMembers ; /* pack member ints into i*/ |
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break; |
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case ASSIGNMENT: |
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if (the_event->event_type == MEMBERS) { |
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// For member lists, we need a separate broadcast to spew out the |
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// membership array: |
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/* For member lists, we need a separate broadcast to spew out the*/ |
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/* membership array:*/ |
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MPI_Bcast(the_event->evt.mbrs.memberList, the_event->evt.mbrs.nMembers, |
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MPI_INT, 0, MPI_COMM_WORLD); |
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} |
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// Everybody but node 0 runs this |
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/* Everybody but node 0 runs this*/ |
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void mpiEventLoop(void) |
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{ |
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int mpiContinue; |
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the_event.evt.mbrs.nMembers = mpiEventContainer.i1; |
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the_event.evt.mbrs.memberList = (int *) calloc(the_event.evt.mbrs.nMembers, |
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sizeof(int)); |
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sizeof(int)); |
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// Grab the member list since we have a number of members: |
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/* Grab the member list since we have a number of members:*/ |
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MPI_Bcast(the_event.evt.mbrs.memberList, the_event.evt.mbrs.nMembers, |
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MPI_INT, 0, MPI_COMM_WORLD); |
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