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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 1290 by cli2, Wed Sep 10 19:51:45 2008 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 43 | Line 43
43   #include <mpi.h>
44   #endif
45  
46 + #include <fstream>
47   #include "utils/simError.h"
48 + #include "utils/CaseConversion.hpp"
49   #include "brains/Register.hpp"
50   #include "brains/SimCreator.hpp"
51   #include "brains/SimInfo.hpp"
# Line 52 | Line 54
54   #include "integrators/Integrator.hpp"
55   #include "minimizers/MinimizerFactory.hpp"
56   #include "minimizers/Minimizer.hpp"
57 + #include "restraints/ThermoIntegrationForceManager.hpp"
58 +
59   using namespace oopse;
60  
61 +
62   int main(int argc,char* argv[]){
63 <  
63 >  
64    // first things first, all of the initializations
65  
66   #ifdef IS_MPI
# Line 73 | Line 78 | int main(int argc,char* argv[]){
78        "  |    ____  ____  ____  _____ ______  The OpenSource, Object-oriented   |\n" <<
79        "  |   / __ \\/ __ \\/ __ \\/ ___// ____/  Parallel Simulation Engine.       |\n" <<
80        "  |  / / / / / / / /_/ /\\__ \\/ __/                                       |\n" <<
81 <      "  | / /_/ / /_/ / ____/___/ / /___     Copyright 2004 by the             |\n" <<
81 >      "  | / /_/ / /_/ / ____/___/ / /___     Copyright 2004-2008 by the        |\n" <<
82        "  | \\____/\\____/_/    /____/_____/     University of Notre Dame.         |\n" <<
78 –      "  |                                    http://www.oopse.org              |\n" <<
83        "  |                                                                      |\n" <<
84 +      "  |                     version " <<
85 +      OOPSE_VERSION_MAJOR << "." << OOPSE_VERSION_MINOR << "." << OOPSE_VERSION_TINY <<
86 +      "  http://www.oopse.org              |\n" <<
87 +      "  |                                                                      |\n" <<
88        "  | OOPSE is an OpenScience project.  All source code is available for   |\n" <<
89        "  | any use subject to only one condition:                               |\n" <<
90        "  |                                                                      |\n" <<
# Line 96 | Line 104 | int main(int argc,char* argv[]){
104    }
105   #endif
106    
99 – #ifdef IS_MPI
107    strcpy( checkPointMsg, "Successful number of arguments" );
108 <  MPIcheckPoint();
102 < #endif
108 >  errorCheckPoint();
109  
110 +  //register forcefields, integrators and minimizers
111 +  registerAll();
112  
113 +  //create simulation model
114 +  SimCreator creator;
115 +  SimInfo* info = creator.createSim(argv[1]);
116 +  Globals* simParams = info->getSimParams();
117  
118 <    //register forcefields, integrators and minimizers
119 <    registerAll();
118 >  if (simParams->haveMinimizer() && simParams->haveEnsemble()) {
119 >    sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\n");
120 >    painCave.isFatal = 1;
121 >    simError();        
122 >  }
123 >    
124 >  if (simParams->haveMinimizer()) {
125 >    //create minimizer
126 >    Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info);
127  
128 <    //create simulation model
129 <    SimCreator creator;
130 <    SimInfo* info = creator.createSim(argv[1]);
131 <    Globals* simParams = info->getSimParams();
132 <
114 <    if (simParams->haveMinimizer() && simParams->haveEnsemble()) {
115 <        sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\n");
116 <        painCave.isFatal = 1;
117 <        simError();        
128 >    if (myMinimizer == NULL) {
129 >      sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
130 >              simParams->getMinimizer().c_str());
131 >      painCave.isFatal = 1;
132 >      simError();
133      }
119 –    
120 –    if (simParams->haveMinimizer()) {
121 –        //create minimizer
122 –        Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(simParams->getMinimizer(), info);
134  
135 <        if (myMinimizer == NULL) {
136 <            sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
137 <                    simParams->getMinimizer());
138 <            painCave.isFatal = 1;
128 <            simError();
129 <        }
135 >    myMinimizer->minimize();
136 >    delete myMinimizer;
137 >  } else if (simParams->haveEnsemble()) {
138 >    //create Integrator
139  
140 <        myMinimizer->minimize();
141 <        delete myMinimizer;
142 <    } else if (simParams->haveEnsemble()) {
143 <        //create Integrator
144 <
145 <        Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info);
146 <
147 <        if (myIntegrator == NULL) {
139 <            sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
140 <                    simParams->getEnsemble());
141 <            painCave.isFatal = 1;
142 <            simError();
143 <        }
140 >    Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(toUpperCopy(simParams->getEnsemble()), info);
141 >
142 >    if (myIntegrator == NULL) {
143 >      sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
144 >              simParams->getEnsemble().c_str());
145 >      painCave.isFatal = 1;
146 >      simError();
147 >    }
148                  
149 <        //Thermodynamic Integration Method
150 <        //ForceManager* fman = new ThermodynamicForceManager(info);
151 <       //myIntegrator->setForceManager(fman);
149 >    //Thermodynamic Integration Method
150 >    //set the force manager for thermodynamic integration if specified
151 >    if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){
152 >      ForceManager* fman = new ThermoIntegrationForceManager(info);
153 >      myIntegrator->setForceManager(fman);
154 >    }
155  
156 <
157 <        //Zconstraint-Method
158 <        if (simParams->haveZconstraints()) {
159 <            info->setNZconstraint(simParams->getNzConstraints());
160 <            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();
156 >    //Zconstraint-Method
157 >    if (simParams->getNZconsStamps() > 0) {
158 >      info->setNZconstraint(simParams->getNZconsStamps());
159 >      ForceManager* fman = new ZconstraintForceManager(info);
160 >      myIntegrator->setForceManager(fman);
161      }
162 +        
163 +    myIntegrator->integrate();
164 +    delete myIntegrator;
165 +  }else {
166 +    sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
167 +            simParams->getEnsemble().c_str());
168 +    painCave.isFatal = 1;
169 +    simError();
170 +  }
171  
172  
173      
174 <    delete info;
174 >  delete info;
175  
176 < #ifdef IS_MPI
177 <  strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );
178 <  MPIcheckPoint();
179 <  
176 >
177 >  strcpy( checkPointMsg, "Great googly moogly!  It worked!" );
178 >  errorCheckPoint();
179 >
180 > #ifdef IS_MPI  
181    MPI_Finalize();
182   #endif
183  

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