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root/group/trunk/OOPSE-4/src/applications/oopse/oopse.cpp
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Comparing trunk/OOPSE-4/src/applications/oopse/oopse.cpp (file contents):
Revision 2051 by gezelter, Fri Feb 18 15:58:33 2005 UTC vs.
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 103 | Line 103 | int main(int argc,char* argv[]){
103  
104  
105  
106 <    //register forcefields, integrators and minimizers
107 <    registerAll();
106 >  //register forcefields, integrators and minimizers
107 >  registerAll();
108  
109 <    //create simulation model
110 <    SimCreator creator;
111 <    SimInfo* info = creator.createSim(argv[1]);
112 <    Globals* simParams = info->getSimParams();
109 >  //create simulation model
110 >  SimCreator creator;
111 >  SimInfo* info = creator.createSim(argv[1]);
112 >  Globals* simParams = info->getSimParams();
113  
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();        
118 <    }
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();        
118 >  }
119      
120 <    if (simParams->haveMinimizer()) {
121 <        //create minimizer
122 <        Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(simParams->getMinimizer(), info);
120 >  if (simParams->haveMinimizer()) {
121 >    //create minimizer
122 >    Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(simParams->getMinimizer(), info);
123  
124 <        if (myMinimizer == NULL) {
125 <            sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
126 <                    simParams->getMinimizer());
127 <            painCave.isFatal = 1;
128 <            simError();
129 <        }
124 >    if (myMinimizer == NULL) {
125 >      sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
126 >              simParams->getMinimizer());
127 >      painCave.isFatal = 1;
128 >      simError();
129 >    }
130  
131 <        myMinimizer->minimize();
132 <        delete myMinimizer;
133 <    } else if (simParams->haveEnsemble()) {
134 <        //create Integrator
131 >    myMinimizer->minimize();
132 >    delete myMinimizer;
133 >  } else if (simParams->haveEnsemble()) {
134 >    //create Integrator
135  
136 <        Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info);
136 >    Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info);
137  
138 <        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 <        }
138 >    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 >    }
144                  
145 <        //Thermodynamic Integration Method
146 <        //ForceManager* fman = new ThermodynamicForceManager(info);
147 <       //myIntegrator->setForceManager(fman);
145 >    //Thermodynamic Integration Method
146 >    //ForceManager* fman = new ThermodynamicForceManager(info);
147 >    //myIntegrator->setForceManager(fman);
148  
149  
150 <        //Zconstraint-Method
151 <        if (simParams->haveZconstraints()) {
152 <            info->setNZconstraint(simParams->getNzConstraints());
153 <            ForceManager* fman = new ZconstraintForceManager(info);
154 <            myIntegrator->setForceManager(fman);
155 <        }
150 >    //Zconstraint-Method
151 >    if (simParams->haveZconstraints()) {
152 >      info->setNZconstraint(simParams->getNzConstraints());
153 >      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",
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();
164 <    }
162 >    painCave.isFatal = 1;
163 >    simError();
164 >  }
165  
166  
167      
168 <    delete info;
168 >  delete info;
169  
170   #ifdef IS_MPI
171    strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );

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