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root/OpenMD/trunk/src/applications/oopse/oopse.cpp
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Comparing trunk/src/applications/oopse/oopse.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 993 by chrisfen, Thu Jun 22 15:21:01 2006 UTC

# Line 1 | Line 1
1   /*
2 < * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
2 > * Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
5   * non-exclusive, royalty free, license to use, modify and
# Line 44 | Line 44
44   #endif
45  
46   #include "utils/simError.h"
47 + #include "utils/CaseConversion.hpp"
48   #include "brains/Register.hpp"
49   #include "brains/SimCreator.hpp"
50   #include "brains/SimInfo.hpp"
# Line 52 | Line 53
53   #include "integrators/Integrator.hpp"
54   #include "minimizers/MinimizerFactory.hpp"
55   #include "minimizers/Minimizer.hpp"
56 + #include "restraints/ThermoIntegrationForceManager.hpp"
57 +
58   using namespace oopse;
59  
60   int main(int argc,char* argv[]){
# Line 73 | Line 76 | int main(int argc,char* argv[]){
76        "  |    ____  ____  ____  _____ ______  The OpenSource, Object-oriented   |\n" <<
77        "  |   / __ \\/ __ \\/ __ \\/ ___// ____/  Parallel Simulation Engine.       |\n" <<
78        "  |  / / / / / / / /_/ /\\__ \\/ __/                                       |\n" <<
79 <      "  | / /_/ / /_/ / ____/___/ / /___     Copyright 2004-2005 by the        |\n" <<
79 >      "  | / /_/ / /_/ / ____/___/ / /___     Copyright 2004-2006 by the        |\n" <<
80        "  | \\____/\\____/_/    /____/_____/     University of Notre Dame.         |\n" <<
78 –      "  |                                    http://www.oopse.org              |\n" <<
81        "  |                                                                      |\n" <<
82 +      "  |                     version " <<
83 +      OOPSE_VERSION_MAJOR << "." << OOPSE_VERSION_MINOR << "." << OOPSE_VERSION_TINY <<
84 +      "  http://www.oopse.org              |\n" <<
85 +      "  |                                                                      |\n" <<
86        "  | OOPSE is an OpenScience project.  All source code is available for   |\n" <<
87        "  | any use subject to only one condition:                               |\n" <<
88        "  |                                                                      |\n" <<
# Line 119 | Line 125 | int main(int argc,char* argv[]){
125      
126    if (simParams->haveMinimizer()) {
127      //create minimizer
128 <    Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(simParams->getMinimizer(), info);
128 >    Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info);
129  
130      if (myMinimizer == NULL) {
131        sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
132 <              simParams->getMinimizer());
132 >              simParams->getMinimizer().c_str());
133        painCave.isFatal = 1;
134        simError();
135      }
# Line 133 | Line 139 | int main(int argc,char* argv[]){
139    } else if (simParams->haveEnsemble()) {
140      //create Integrator
141  
142 <    Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info);
143 <
142 >    Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(toUpperCopy(simParams->getEnsemble()), info);
143 >
144      if (myIntegrator == NULL) {
145        sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
146 <              simParams->getEnsemble());
146 >              simParams->getEnsemble().c_str());
147        painCave.isFatal = 1;
148        simError();
149      }
150                  
151      //Thermodynamic Integration Method
152 <    //ForceManager* fman = new ThermodynamicForceManager(info);
153 <    //myIntegrator->setForceManager(fman);
152 >    //set the force manager for thermodynamic integration if specified
153 >    if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){
154 >      ForceManager* fman = new ThermoIntegrationForceManager(info);
155 >      myIntegrator->setForceManager(fman);
156 >    }
157  
149 –
158      //Zconstraint-Method
159 <    if (simParams->haveZconstraints()) {
160 <      info->setNZconstraint(simParams->getNzConstraints());
159 >    if (simParams->getNZconsStamps() > 0) {
160 >      info->setNZconstraint(simParams->getNZconsStamps());
161        ForceManager* fman = new ZconstraintForceManager(info);
162        myIntegrator->setForceManager(fman);
163      }
# Line 158 | Line 166 | int main(int argc,char* argv[]){
166      delete myIntegrator;
167    }else {
168      sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
169 <            simParams->getEnsemble());
169 >            simParams->getEnsemble().c_str());
170      painCave.isFatal = 1;
171      simError();
172    }
# Line 168 | Line 176 | int main(int argc,char* argv[]){
176    delete info;
177  
178   #ifdef IS_MPI
179 <  strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );
179 >  strcpy( checkPointMsg, "Yoikes!  It worked!" );
180    MPIcheckPoint();
181    
182    MPI_Finalize();

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