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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file SimCreator.cpp |
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* @author tlin |
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* @date 11/03/2004 |
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* @time 13:51am |
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* @version 1.0 |
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*/ |
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|
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#include "brains/SimCreator.hpp" |
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namespace oopse { |
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|
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void SimSetup::parseFile(char* mdfile, MakeStamps* stamps, Globals* globals){ |
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#ifdef IS_MPI |
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if (worldRank == 0){ |
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#endif // is_mpi |
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|
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|
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globals->initalize(); |
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set_interface_stamps(stamps, globals); |
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|
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#ifdef IS_MPI |
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mpiEventInit(); |
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#endif |
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|
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yacc_BASS(mdfile); |
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|
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#ifdef IS_MPI |
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throwMPIEvent(NULL); |
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} |
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else{ |
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set_interface_stamps(stamps, globals); |
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mpiEventInit(); |
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MPIcheckPoint(); |
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mpiEventLoop(); |
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} |
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#endif |
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|
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} |
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|
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|
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SimModel* SimCreator::createSim(const std::string& mdfile) { |
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MakeStamps* stamps; |
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|
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Globals* globals = new Globals(); |
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|
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//parse meta-data file |
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parseFile(mdfile, stamps, globals); |
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|
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//create the force field |
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ForceFiled* ff = ForceFiledFactory::getInstance()->createForceField(globals->getForceField()); |
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|
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//create SimModel |
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model = new SimInfo(); |
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|
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//gather parameters |
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gatherParameters(model); |
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|
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|
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|
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//divide the molecules and determine the global index of molecules |
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|
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//create the molecules |
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|
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//create atoms, bonds, bend, torsions, rigidbodies |
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|
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//allocate memory for DataStorage(circular reference, need to break it) |
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model->setSnapshotManager(new SimSnapshotManager(model); |
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|
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//load initial coordinates |
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DumpReader reader(); |
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reader.readFrame(model); |
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|
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//initialize fortran |
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return model; |
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} |
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|
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void SimCreator::gatherParameters(SimModel* model) { |
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model->addProperty(new StringGenericData("Ensemble", globals->getForceFiled())); |
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model->addProperty(new DoubleGenericData("dt"), globals->getDt()); |
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} |
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|
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#ifdef IS_MPI |
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void SimCreator::mpiMolDivide() { |
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|
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|
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} |
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|
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#endif |
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} //end namespace oopse |
