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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 266 by gezelter, Fri Jan 14 20:48:53 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.
1 > /*
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 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 103 | Line 109 | int main(int argc,char* argv[]){
109  
110  
111  
112 <    //register forcefields, integrators and minimizers
113 <    registerAll();
112 >  //register forcefields, integrators and minimizers
113 >  registerAll();
114  
115 <    //create simulation model
116 <    SimCreator creator;
117 <    SimInfo* info = creator.createSim(argv[1]);
118 <    Globals* simParams = info->getSimParams();
115 >  //create simulation model
116 >  SimCreator creator;
117 >  SimInfo* info = creator.createSim(argv[1]);
118 >  Globals* simParams = info->getSimParams();
119  
120 <    if (simParams->haveMinimizer() && simParams->haveEnsemble()) {
121 <        sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\n");
122 <        painCave.isFatal = 1;
123 <        simError();        
124 <    }
120 >  if (simParams->haveMinimizer() && simParams->haveEnsemble()) {
121 >    sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\n");
122 >    painCave.isFatal = 1;
123 >    simError();        
124 >  }
125      
126 <    if (simParams->haveMinimizer()) {
127 <        //create minimizer
128 <        Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(simParams->getMinimizer(), info);
126 >  if (simParams->haveMinimizer()) {
127 >    //create minimizer
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());
133 <            painCave.isFatal = 1;
134 <            simError();
135 <        }
130 >    if (myMinimizer == NULL) {
131 >      sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
132 >              simParams->getMinimizer().c_str());
133 >      painCave.isFatal = 1;
134 >      simError();
135 >    }
136  
137 <        myMinimizer->minimize();
138 <        delete myMinimizer;
139 <    } else if (simParams->haveEnsemble()) {
140 <        //create Integrator
137 >    myMinimizer->minimize();
138 >    delete myMinimizer;
139 >  } else if (simParams->haveEnsemble()) {
140 >    //create Integrator
141  
142 <        Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info);
143 <
144 <        if (myIntegrator == NULL) {
145 <            sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
146 <                    simParams->getEnsemble());
147 <            painCave.isFatal = 1;
148 <            simError();
149 <        }
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().c_str());
147 >      painCave.isFatal = 1;
148 >      simError();
149 >    }
150                  
151 <        //Thermodynamic Integration Method
152 <        //ForceManager* fman = new ThermodynamicForceManager(info);
153 <       //myIntegrator->setForceManager(fman);
151 >    //Thermodynamic Integration Method
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  
158 <
159 <        //Zconstraint-Method
160 <        if (simParams->haveZconstraints()) {
161 <            info->setNZconstraint(simParams->getNzConstraints());
162 <            ForceManager* fman = new ZconstraintForceManager(info);
154 <            myIntegrator->setForceManager(fman);
155 <        }
156 <        
157 <        myIntegrator->integrate();
158 <        delete myIntegrator;
159 <    }else {
160 <            sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
161 <            simParams->getEnsemble());
162 <            painCave.isFatal = 1;
163 <            simError();
158 >    //Zconstraint-Method
159 >    if (simParams->getNZconsStamps() > 0) {
160 >      info->setNZconstraint(simParams->getNZconsStamps());
161 >      ForceManager* fman = new ZconstraintForceManager(info);
162 >      myIntegrator->setForceManager(fman);
163      }
164 +        
165 +    myIntegrator->integrate();
166 +    delete myIntegrator;
167 +  }else {
168 +    sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
169 +            simParams->getEnsemble().c_str());
170 +    painCave.isFatal = 1;
171 +    simError();
172 +  }
173  
174  
175      
176 <    delete info;
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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