src/brains/SimInfo.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.
 *
 */

/**
 * @file SimInfo.cpp
 * @author    tlin
 * @date  11/02/2004
 * @version 1.0
 */

#include <algorithm>

#include "brains/SimInfo.hpp"
#include "utils/MemoryUtils.hpp"

namespace oopse {

SimInfo::SimInfo() : nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), 
        nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), sman_(NULL){

}

SimInfo::~SimInfo() {
    MemoryUtils::deleteVectorOfPointer(molecules_);
    delete sman_;

}


bool SimInfo::addMolecule(Molecule* mol) {
    std::vector<Molecule*>::iterator i;
    i = std::find(molecules_.begin(), molecules_.end(), mol);
    if (i != molecules_.end() ) {
        molecules_.push_back(mol);

        nAtoms_ += mol->getNAtoms();
        nBonds_ += mol->getNBonds();
        nBends_ += mol->getNBends();
        nTorsions_ += mol->getNTorsions();
        nRigidBodies_ += mol->getNRigidBodies();
        nIntegrableObjects_ += mol->getNIntegrableObjects();
        nCutoffGroups_ += mol->getNCutoffGroups();
        nConstraints_ += mol->getNConstraints();

        return true;
    } else {
        return false;
    }
}

bool SimInfo::removeMolecule(Molecule* mol) {
    std::vector<Molecule*>::iterator i;
    i = std::find(molecules_.begin(), molecules_.end(), mol);

    if (i != molecules_.end() ) {
        molecules_.push_back(mol);
        nAtoms_ -= mol->getNAtoms();
        nBonds_ -= mol->getNBonds();
        nBends_ -= mol->getNBends();
        nTorsions_ -= mol->getNTorsions();
        nRigidBodies_ -= mol->getNRigidBodies();
        nIntegrableObjects_ -= mol->getNIntegrableObjects();
        nCutoffGroups_ -= mol->getNCutoffGroups();
        nConstraints_ -= mol->getNConstraints();

        return true;
    } else {
        return false;
    }


}    

        
Molecule* SimInfo::beginMolecule(std::vector<Molecule*>::iterator& i) {
    i = molecules_.begin();
    return i == molecules_.end() ? NULL : *i;
}    

Molecule* SimInfo::nextMolecule(std::vector<Molecule*>::iterator& i) {
    ++i;
    return i == molecules_.end() ? NULL : *i;    
}


void SimInfo::calcNDF() {
    int ndf_local;
    std::vector<Molecule*>::iterator i;
    std::vector<StuntDouble*>::iterator j;
    Molecule* mol;
    StuntDouble* integrableObject;

    ndf_local = 0;
    
    for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; 
               integrableObject = mol->nextIntegrableObject(j)) {

            ndf_local += 3;

            if (integrableObject->isDirectional()) {
                if (integrableObject->isLinear()) {
                    ndf_local += 2;
                } else {
                    ndf_local += 3;
                }
            }
            
        }//end for (integrableObject)
    }// end for (mol)
    
    // n_constraints is local, so subtract them on each processor
    ndf_local -= nConstraints_;

#ifdef IS_MPI
    MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
    ndf_ = ndf_local;
#endif

    // nZconstraints is global, as are the 3 COM translations for the 
    // entire system:
    ndf_ = ndf_ - 3 - nZconstraints;

}

void SimInfo::calcNDFRaw() {
    int ndfRaw_local;

    std::vector<Molecule*>::iterator i;
    std::vector<StuntDouble*>::iterator j;
    Molecule* mol;
    StuntDouble* integrableObject;

    // Raw degrees of freedom that we have to set
    ndfRaw_local = 0;
    
    for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
               integrableObject = mol->nextIntegrableObject(j)) {

            ndfRaw_local += 3;

            if (integrableObject->isDirectional()) {
                if (integrableObject->isLinear()) {
                    ndfRaw_local += 2;
                } else {
                    ndfRaw_local += 3;
                }
            }
            
        }
    }
    
#ifdef IS_MPI
    MPI_Allreduce(&ndfRaw_local,&ndfRaw_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
    ndfRaw_ = ndfRaw_local;
#endif
}

void SimInfo::calcNDFTrans() {
    int ndfTrans_local;

    ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_;


#ifdef IS_MPI
    MPI_Allreduce(&ndfTrans_local,&ndfTrans_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
    ndfTrans_ = ndfTrans_local;
#endif

    ndfTrans_ = ndfTrans_ - 3 - nZconstraints;
 
}


}//end namespace oopse
Revision:	1710
Committed:	Thu Nov 4 19:48:22 2004 UTC (19 years, 7 months ago) by tim
File size:	5609 byte(s)
Log Message:	adding Stats class
#	User	Rev	Content
1	tim	1710	/*
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	gezelter	1490
26	tim	1710	/**
27			* @file SimInfo.cpp
28			* @author tlin
29			* @date 11/02/2004
30			* @version 1.0
31			*/
32	gezelter	1490
33	tim	1710	#include <algorithm>
34
35	tim	1492	#include "brains/SimInfo.hpp"
36	tim	1710	#include "utils/MemoryUtils.hpp"
37	gezelter	1490
38	tim	1710	namespace oopse {
39	gezelter	1490
40	tim	1710	SimInfo::SimInfo() : nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0),
41			nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), sman_(NULL){
42	gezelter	1490
43			}
44
45	tim	1710	SimInfo::~SimInfo() {
46			MemoryUtils::deleteVectorOfPointer(molecules_);
47			delete sman_;
48	gezelter	1490
49			}
50
51
52	tim	1710	bool SimInfo::addMolecule(Molecule* mol) {
53			std::vector<Molecule*>::iterator i;
54			i = std::find(molecules_.begin(), molecules_.end(), mol);
55			if (i != molecules_.end() ) {
56			molecules_.push_back(mol);
57	gezelter	1490
58	tim	1710	nAtoms_ += mol->getNAtoms();
59			nBonds_ += mol->getNBonds();
60			nBends_ += mol->getNBends();
61			nTorsions_ += mol->getNTorsions();
62			nRigidBodies_ += mol->getNRigidBodies();
63			nIntegrableObjects_ += mol->getNIntegrableObjects();
64			nCutoffGroups_ += mol->getNCutoffGroups();
65			nConstraints_ += mol->getNConstraints();
66	gezelter	1490
67	tim	1710	return true;
68			} else {
69			return false;
70	gezelter	1490	}
71			}
72
73	tim	1710	bool SimInfo::removeMolecule(Molecule* mol) {
74			std::vector<Molecule*>::iterator i;
75			i = std::find(molecules_.begin(), molecules_.end(), mol);
76	gezelter	1490
77	tim	1710	if (i != molecules_.end() ) {
78			molecules_.push_back(mol);
79			nAtoms_ -= mol->getNAtoms();
80			nBonds_ -= mol->getNBonds();
81			nBends_ -= mol->getNBends();
82			nTorsions_ -= mol->getNTorsions();
83			nRigidBodies_ -= mol->getNRigidBodies();
84			nIntegrableObjects_ -= mol->getNIntegrableObjects();
85			nCutoffGroups_ -= mol->getNCutoffGroups();
86			nConstraints_ -= mol->getNConstraints();
87	gezelter	1490
88	tim	1710	return true;
89			} else {
90			return false;
91	gezelter	1490	}
92
93
94	tim	1710	}
95	gezelter	1490
96	tim	1710
97			Molecule* SimInfo::beginMolecule(std::vector<Molecule*>::iterator& i) {
98			i = molecules_.begin();
99			return i == molecules_.end() ? NULL : *i;
100			}
101	gezelter	1490
102	tim	1710	Molecule* SimInfo::nextMolecule(std::vector<Molecule*>::iterator& i) {
103			++i;
104			return i == molecules_.end() ? NULL : *i;
105	gezelter	1490	}
106
107
108	tim	1710	void SimInfo::calcNDF() {
109			int ndf_local;
110			std::vector<Molecule*>::iterator i;
111			std::vector<StuntDouble*>::iterator j;
112			Molecule* mol;
113			StuntDouble* integrableObject;
114	gezelter	1490
115	tim	1710	ndf_local = 0;
116	gezelter	1490
117	tim	1710	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
118			for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
119			integrableObject = mol->nextIntegrableObject(j)) {
120	gezelter	1490
121	tim	1710	ndf_local += 3;
122	gezelter	1490
123	tim	1710	if (integrableObject->isDirectional()) {
124			if (integrableObject->isLinear()) {
125			ndf_local += 2;
126			} else {
127			ndf_local += 3;
128			}
129			}
130
131			}//end for (integrableObject)
132			}// end for (mol)
133	gezelter	1490
134	tim	1710	// n_constraints is local, so subtract them on each processor
135			ndf_local -= nConstraints_;
136	gezelter	1490
137			#ifdef IS_MPI
138	tim	1710	MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
139	gezelter	1490	#else
140	tim	1710	ndf_ = ndf_local;
141	gezelter	1490	#endif
142
143	tim	1710	// nZconstraints is global, as are the 3 COM translations for the
144			// entire system:
145			ndf_ = ndf_ - 3 - nZconstraints;
146	gezelter	1490
147			}
148
149	tim	1710	void SimInfo::calcNDFRaw() {
150			int ndfRaw_local;
151	gezelter	1490
152	tim	1710	std::vector<Molecule*>::iterator i;
153			std::vector<StuntDouble*>::iterator j;
154			Molecule* mol;
155			StuntDouble* integrableObject;
156	gezelter	1490
157	tim	1710	// Raw degrees of freedom that we have to set
158			ndfRaw_local = 0;
159	gezelter	1490
160	tim	1710	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
161			for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
162			integrableObject = mol->nextIntegrableObject(j)) {
163	gezelter	1490
164	tim	1710	ndfRaw_local += 3;
165	gezelter	1490
166	tim	1710	if (integrableObject->isDirectional()) {
167			if (integrableObject->isLinear()) {
168			ndfRaw_local += 2;
169			} else {
170			ndfRaw_local += 3;
171			}
172			}
173
174			}
175			}
176
177	gezelter	1490	#ifdef IS_MPI
178	tim	1710	MPI_Allreduce(&ndfRaw_local,&ndfRaw_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
179	gezelter	1490	#else
180	tim	1710	ndfRaw_ = ndfRaw_local;
181	gezelter	1490	#endif
182			}
183
184	tim	1710	void SimInfo::calcNDFTrans() {
185			int ndfTrans_local;
186	gezelter	1490
187	tim	1710	ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_;
188	gezelter	1490
189
190			#ifdef IS_MPI
191	tim	1710	MPI_Allreduce(&ndfTrans_local,&ndfTrans_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
192	gezelter	1490	#else
193	tim	1710	ndfTrans_ = ndfTrans_local;
194	gezelter	1490	#endif
195
196	tim	1710	ndfTrans_ = ndfTrans_ - 3 - nZconstraints;
197	gezelter	1490
198			}
199
200
201	tim	1710	}//end namespace oopse