applications/oopse/oopse.cpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */
 
#ifdef IS_MPI
#include <mpi.h>
#endif

#include "utils/simError.h"
#include "brains/SimCreator.hpp"
#include "brains/SimInfo.hpp"
#include "constraints/ZconstraintForceManager.hpp"
#include "integrators/IntegratorFactory.hpp"
#include "integrators/IntegratorCreator.hpp"
#include "integrators/Integrator.hpp"
#include "integrators/NVE.hpp"
#include "integrators/NVT.hpp"
#include "integrators/NPTi.hpp"
#include "integrators/NPTf.hpp"
#include "integrators/NPTxyz.hpp"
#include "minimizers/MinimizerFactory.hpp"
#include "minimizers/MinimizerCreator.hpp"
#include "minimizers/PRCG.hpp"
#include "minimizers/SDMinimizer.hpp"

#include "UseTheForce/DUFF.hpp"
#include "UseTheForce/EAM.hpp"
#include "UseTheForce/ForceFieldCreator.hpp"

using namespace oopse;

int main(int argc,char* argv[]){
   
  // first things first, all of the initializations

#ifdef IS_MPI
  MPI_Init( &argc, &argv ); // the MPI communicators
#endif
   
  initSimError();           // the error handler
  srand48( 1337 );          // the random number generator.
  
#ifdef IS_MPI
  if( worldRank == 0 ){
#endif
    std::cerr << 
      "  +----------------------------------------------------------------------+\n" <<
      "  |    ____  ____  ____  _____ ______  The OpenSource, Object-oriented   |\n" <<
      "  |   / __ \\/ __ \\/ __ \\/ ___// ____/  Parallel Simulation Engine.       |\n" <<
      "  |  / / / / / / / /_/ /\\__ \\/ __/                                       |\n" <<
      "  | / /_/ / /_/ / ____/___/ / /___     Copyright 2004 by the             |\n" <<
      "  | \\____/\\____/_/    /____/_____/     University of Notre Dame.         |\n" <<
      "  |                                    http://www.oopse.org              |\n" <<
      "  |                                                                      |\n" <<
      "  | OOPSE is an OpenScience project.  All source code is available for   |\n" <<
      "  | any use subject to only one condition:                               |\n" <<
      "  |                                                                      |\n" <<
      "  | Any published work resulting from the use of this code must cite the |\n" <<
      "  | following paper:       M. A. Meineke, C. F. Vardeman II, T. Lin,     |\n" <<
      "  |                        C. J. Fennell, and J. D. Gezelter,            |\n" <<
      "  |                        J. Comp. Chem. XX, XXXX (2004).               |\n" << 
      "  +----------------------------------------------------------------------+\n" <<
      "\n";
    
    if( argc < 2 ){
      strcpy( painCave.errMsg, "Error, a meta-data file is needed to run.\n" );
      painCave.isFatal = 1;
      simError();
    }
#ifdef IS_MPI
  }
#endif
  
#ifdef IS_MPI
  strcpy( checkPointMsg, "Successful number of arguments" );
  MPIcheckPoint();
#endif

    /** @todo move to a seperate initialization module */
    //DUFF, WATER and LJ are merged into one force field
    ForceFieldBuilder<DUFF> DUFFCreator("DUFF");
    ForceFieldBuilder<DUFF> WATERCreator("WATER");
    ForceFieldBuilder<DUFF> LJCreator("LJ");
    //in theory, EAM can also be merged
    ForceFieldBuilder<EAM> EAMCreator("EAM");
    
    IntegratorBuilder<NVE> NVECreator("NVE");
    IntegratorBuilder<NVT> NVTCreator("NVT");
    IntegratorBuilder<NPTi> NPTiCreator("NPTi");
    IntegratorBuilder<NPTf> NPTfCreator("NPTf");
    IntegratorBuilder<NPTxyz> NPTxyzCreator("NPTxyz");

    MinimizerBuilder<SDMinimizer> SDCreator("SD");
    MinimizerBuilder<PRCGMinimizer> CGCreator("CG");
    
    //create simulation model
    SimCreator creator;
    SimInfo* info = creator.createSim(argv[1]);
    Globals* simParams = info->getSimParams();

    if (simParams->haveMinimizer() && simParams->haveEnsemble()) {
        sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\n");
        painCave.isFatal = 1;
        simError();        
    }
    
    if (simParams->haveMinimizer()) {
        //create minimizer
        Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(simParams->getMinimizer(), info);

        if (myMinimizer == NULL) {
            sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
                    simParams->getMinimizer());
            painCave.isFatal = 1;
            simError();
        }

        myMinimizer->minimize();
        delete myMinimizer;
    } else if (simParams->haveEnsemble()) {
        //create Integrator

        Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info);

        if (myIntegrator == NULL) {
            sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
                    simParams->getEnsemble());
            painCave.isFatal = 1;
            simError();
        }
                
        //Thermodynamic Integration Method
        //ForceManager* fman = new ThermodynamicForceManager(info);
       //myIntegrator->setForceManager(fman);


        //Zconstraint-Method
        if (simParams->haveZconstraints()) {
            info->setNZconstraint(simParams->getNzConstraints());
            ForceManager* fman = new ZconstraintForceManager(info);
            myIntegrator->setForceManager(fman);
        }
        
        myIntegrator->integrate();
        delete myIntegrator;
    }else {
            sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
            simParams->getEnsemble());
            painCave.isFatal = 1;
            simError();
    }


    delete info;

#ifdef IS_MPI
  strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );
  MPIcheckPoint();
  
  MPI_Finalize();
#endif

  return 0 ;
}
Revision:	1912
Committed:	Mon Jan 10 20:52:07 2005 UTC (21 years, 4 months ago) by tim
File size:	6855 byte(s)
Log Message:	zconstraint method is working now
#	User	Rev	Content
1	tim	1890	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26	tim	1501	#ifdef IS_MPI
27			#include <mpi.h>
28			#endif
29
30			#include "utils/simError.h"
31	tim	1775	#include "brains/SimCreator.hpp"
32	tim	1501	#include "brains/SimInfo.hpp"
33	tim	1912	#include "constraints/ZconstraintForceManager.hpp"
34	tim	1775	#include "integrators/IntegratorFactory.hpp"
35	tim	1843	#include "integrators/IntegratorCreator.hpp"
36	tim	1822	#include "integrators/Integrator.hpp"
37	tim	1843	#include "integrators/NVE.hpp"
38	tim	1852	#include "integrators/NVT.hpp"
39			#include "integrators/NPTi.hpp"
40			#include "integrators/NPTf.hpp"
41			#include "integrators/NPTxyz.hpp"
42	tim	1903	#include "minimizers/MinimizerFactory.hpp"
43			#include "minimizers/MinimizerCreator.hpp"
44			#include "minimizers/PRCG.hpp"
45			#include "minimizers/SDMinimizer.hpp"
46
47	tim	1837	#include "UseTheForce/DUFF.hpp"
48	tim	1890	#include "UseTheForce/EAM.hpp"
49	tim	1843	#include "UseTheForce/ForceFieldCreator.hpp"
50
51	tim	1822	using namespace oopse;
52	tim	1501
53			int main(int argc,char* argv[]){
54
55			// first things first, all of the initializations
56
57			#ifdef IS_MPI
58			MPI_Init( &argc, &argv ); // the MPI communicators
59			#endif
60
61			initSimError(); // the error handler
62			srand48( 1337 ); // the random number generator.
63
64			#ifdef IS_MPI
65			if( worldRank == 0 ){
66			#endif
67			std::cerr <<
68			" +----------------------------------------------------------------------+\n" <<
69			" \| ____ ____ ____ _____ ______ The OpenSource, Object-oriented \|\n" <<
70			" \| / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. \|\n" <<
71			" \| / / / / / / / /_/ /\\__ \\/ __/ \|\n" <<
72			" \| / /_/ / /_/ / ____/___/ / /___ Copyright 2004 by the \|\n" <<
73			" \| \\____/\\____/_/ /____/_____/ University of Notre Dame. \|\n" <<
74			" \| http://www.oopse.org \|\n" <<
75			" \| \|\n" <<
76			" \| OOPSE is an OpenScience project. All source code is available for \|\n" <<
77			" \| any use subject to only one condition: \|\n" <<
78			" \| \|\n" <<
79			" \| Any published work resulting from the use of this code must cite the \|\n" <<
80			" \| following paper: M. A. Meineke, C. F. Vardeman II, T. Lin, \|\n" <<
81			" \| C. J. Fennell, and J. D. Gezelter, \|\n" <<
82			" \| J. Comp. Chem. XX, XXXX (2004). \|\n" <<
83			" +----------------------------------------------------------------------+\n" <<
84			"\n";
85
86			if( argc < 2 ){
87			strcpy( painCave.errMsg, "Error, a meta-data file is needed to run.\n" );
88			painCave.isFatal = 1;
89			simError();
90			}
91			#ifdef IS_MPI
92			}
93			#endif
94
95			#ifdef IS_MPI
96			strcpy( checkPointMsg, "Successful number of arguments" );
97			MPIcheckPoint();
98			#endif
99	tim	1837
100	tim	1883	/** @todo move to a seperate initialization module */
101	tim	1890	//DUFF, WATER and LJ are merged into one force field
102	tim	1852	ForceFieldBuilder<DUFF> DUFFCreator("DUFF");
103	tim	1883	ForceFieldBuilder<DUFF> WATERCreator("WATER");
104	tim	1889	ForceFieldBuilder<DUFF> LJCreator("LJ");
105	tim	1890	//in theory, EAM can also be merged
106			ForceFieldBuilder<EAM> EAMCreator("EAM");
107	tim	1889
108	tim	1852	IntegratorBuilder<NVE> NVECreator("NVE");
109			IntegratorBuilder<NVT> NVTCreator("NVT");
110			IntegratorBuilder<NPTi> NPTiCreator("NPTi");
111			IntegratorBuilder<NPTf> NPTfCreator("NPTf");
112			IntegratorBuilder<NPTxyz> NPTxyzCreator("NPTxyz");
113	tim	1843
114	tim	1903	MinimizerBuilder<SDMinimizer> SDCreator("SD");
115			MinimizerBuilder<PRCGMinimizer> CGCreator("CG");
116
117	tim	1775	//create simulation model
118			SimCreator creator;
119			SimInfo* info = creator.createSim(argv[1]);
120	tim	1903	Globals* simParams = info->getSimParams();
121	tim	1501
122	tim	1903	if (simParams->haveMinimizer() && simParams->haveEnsemble()) {
123			sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\n");
124			painCave.isFatal = 1;
125			simError();
126			}
127
128			if (simParams->haveMinimizer()) {
129			//create minimizer
130			Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(simParams->getMinimizer(), info);
131
132			if (myMinimizer == NULL) {
133			sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n",
134			simParams->getMinimizer());
135			painCave.isFatal = 1;
136			simError();
137			}
138
139			myMinimizer->minimize();
140			delete myMinimizer;
141			} else if (simParams->haveEnsemble()) {
142			//create Integrator
143
144	tim	1841	Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info);
145	tim	1501
146	tim	1843	if (myIntegrator == NULL) {
147			sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
148			simParams->getEnsemble());
149			painCave.isFatal = 1;
150			simError();
151			}
152	tim	1912
153			//Thermodynamic Integration Method
154			//ForceManager* fman = new ThermodynamicForceManager(info);
155			//myIntegrator->setForceManager(fman);
156
157
158			//Zconstraint-Method
159			if (simParams->haveZconstraints()) {
160			info->setNZconstraint(simParams->getNzConstraints());
161			ForceManager* fman = new ZconstraintForceManager(info);
162			myIntegrator->setForceManager(fman);
163			}
164	tim	1843
165	tim	1822	myIntegrator->integrate();
166			delete myIntegrator;
167	tim	1903	}else {
168			sprintf(painCave.errMsg, "Integrator Factory can not create %s Integrator\n",
169			simParams->getEnsemble());
170			painCave.isFatal = 1;
171			simError();
172	tim	1822	}
173	tim	1903
174
175	tim	1775
176			delete info;
177	tim	1501
178			#ifdef IS_MPI
179			strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );
180			MPIcheckPoint();
181
182	tim	1822	MPI_Finalize();
183	tim	1501	#endif
184
185			return 0 ;
186			}