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Comparing trunk/OOPSE-4/src/applications/oopse/oopse.cpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2469 by tim, Fri Dec 2 15:38:03 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 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 73 | Line 74 | int main(int argc,char* argv[]){
74        "  |    ____  ____  ____  _____ ______  The OpenSource, Object-oriented   |\n" <<
75        "  |   / __ \\/ __ \\/ __ \\/ ___// ____/  Parallel Simulation Engine.       |\n" <<
76        "  |  / / / / / / / /_/ /\\__ \\/ __/                                       |\n" <<
77 <      "  | / /_/ / /_/ / ____/___/ / /___     Copyright 2004 by the             |\n" <<
77 >      "  | / /_/ / /_/ / ____/___/ / /___     Copyright 2004-2005 by the        |\n" <<
78        "  | \\____/\\____/_/    /____/_____/     University of Notre Dame.         |\n" <<
78 –      "  |                                    http://www.oopse.org              |\n" <<
79        "  |                                                                      |\n" <<
80 +      "  |                     version " <<
81 +      OOPSE_VERSION_MAJOR << "." << OOPSE_VERSION_MINOR << "." << OOPSE_VERSION_TINY <<
82 +      "  http://www.oopse.org              |\n" <<
83 +      "  |                                                                      |\n" <<
84        "  | OOPSE is an OpenScience project.  All source code is available for   |\n" <<
85        "  | any use subject to only one condition:                               |\n" <<
86        "  |                                                                      |\n" <<
87        "  | Any published work resulting from the use of this code must cite the |\n" <<
88        "  | following paper:       M. A. Meineke, C. F. Vardeman II, T. Lin,     |\n" <<
89        "  |                        C. J. Fennell, and J. D. Gezelter,            |\n" <<
90 <      "  |                        J. Comp. Chem. XX, XXXX (2004).               |\n" <<
90 >      "  |                        J. Comput. Chem. 26, pp. 252-271 (2005).      |\n" <<
91        "  +----------------------------------------------------------------------+\n" <<
92        "\n";
93      
# Line 103 | Line 107 | int main(int argc,char* argv[]){
107  
108  
109  
110 <    //register forcefields, integrators and minimizers
111 <    registerAll();
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();
113 >  //create simulation model
114 >  SimCreator creator;
115 >  SimInfo* info = creator.createSim(argv[1]);
116 >  Globals* simParams = info->getSimParams();
117  
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 <    }
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(simParams->getMinimizer(), info);
124 >  if (simParams->haveMinimizer()) {
125 >    //create minimizer
126 >    Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info);
127  
128 <        if (myMinimizer == NULL) {
129 <            sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
130 <                    simParams->getMinimizer());
131 <            painCave.isFatal = 1;
132 <            simError();
133 <        }
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 >    }
134  
135 <        myMinimizer->minimize();
136 <        delete myMinimizer;
137 <    } else if (simParams->haveEnsemble()) {
138 <        //create Integrator
135 >    myMinimizer->minimize();
136 >    delete myMinimizer;
137 >  } else if (simParams->haveEnsemble()) {
138 >    //create Integrator
139  
140 <        Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info);
141 <
142 <        if (myIntegrator == NULL) {
143 <            sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
144 <                    simParams->getEnsemble());
145 <            painCave.isFatal = 1;
146 <            simError();
147 <        }
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 >    //ForceManager* fman = new ThermodynamicForceManager(info);
151 >    //myIntegrator->setForceManager(fman);
152  
153  
154 <        //Zconstraint-Method
155 <        if (simParams->haveZconstraints()) {
156 <            info->setNZconstraint(simParams->getNzConstraints());
157 <            ForceManager* fman = new ZconstraintForceManager(info);
158 <            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();
154 >    //Zconstraint-Method
155 >    if (simParams->getNZconsStamps() > 0) {
156 >      info->setNZconstraint(simParams->getNZconsStamps());
157 >      ForceManager* fman = new ZconstraintForceManager(info);
158 >      myIntegrator->setForceManager(fman);
159      }
160 +        
161 +    myIntegrator->integrate();
162 +    delete myIntegrator;
163 +  }else {
164 +    sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
165 +            simParams->getEnsemble().c_str());
166 +    painCave.isFatal = 1;
167 +    simError();
168 +  }
169  
170  
171      
172 <    delete info;
172 >  delete info;
173  
174   #ifdef IS_MPI
175 <  strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );
175 >  strcpy( checkPointMsg, "Yoikes!  It worked!" );
176    MPIcheckPoint();
177    
178    MPI_Finalize();

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