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(const std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, 
                                ForceField* ff, Globals* globals) : 
                                forceField_(ff), globals_(globals), nAtoms_(0), nBonds_(0), 
                                nBends_(0), nTorsions_(0), nRigidBodies_(0), nIntegrableObjects_(0), 
                                nCutoffGroups_(0), nConstraints_(0), nZConstraint_(0), sman_(NULL) {

    std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
    int nCutoffAtoms; // number of atoms belong to cutoff groups
    int ngroups;          //total cutoff groups defined in meta-data file
    MoleculeStamp* molStamp;
    int nMolWithSameStamp;
    CutoffGroupStamp* cgStamp;
    int nAtomsIngroups;
    int nCutoffGroupsInStamp;    

    nGlobalAtoms_ =  0;
    ngroups = 0;
    
    for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
        molStamp = i->first;
        nMolWithSameStamp = i->second;
        
        addMoleculeStamp(molStamp, nMolWithSameStamp);
        
        nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;   
        
        nAtomsIngroups = 0;
        nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
        
        for (int j=0; j < nCutoffGroupsInStamp; j++) {
            cgStamp = molStamp->getCutoffGroup(j);
            nAtomsIngroups += cgStamp->getNMembers();
        }

        ngroups += *nMolWithSameStamp;
        nCutoffAtoms += nAtomsIngroups * nMolWithSameStamp;                
    }

    //every free atom (atom does not belong to cutoff groups) is a cutoff group
    //therefore the total number of cutoff groups in the system is equal to 
    //the total number of atoms minus number of atoms belong to cutoff group defined in meta-data
    //file plus the number of cutoff groups defined in meta-data file
    nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + ngroups;

    //initialize globalGroupMembership_, every element of this array will be 0
    globalGroupMembership_.insert(globalGroupMembership_.end(), nGlobalAtoms_, 0);

    nGlobalMols_ = molStampIds_.size();

#ifdef IS_MPI    
    molToProcMap_.resize(nGlobalMols_);
#endif
    
}

SimInfo::~SimInfo() {
    //MemoryUtils::deleteVectorOfPointer(molecules_);

    MemoryUtils::deleteVectorOfPointer(moleculeStamps_);
    
    delete sman_;
    delete globals_;
    delete forceField_;

}


bool SimInfo::addMolecule(Molecule* mol) {
    MoleculeIterator i;

    i = molecules_.find(mol->getGlobalIndex());
    if (i != molecules_.end() ) {

        molecules_.insert(make_pair(mol->getGlobalIndex(), 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) {
    MoleculeIterator i;
    i = molecules_.find(mol->getGlobalIndex());

    if (i != molecules_.end() ) {

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

        molecules_.erase(mol->getGlobalIndex());

        delete mol;
        
        return true;
    } else {
        return false;
    }


}    

        
Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
    i = molecules_.begin();
    return i == molecules_.end() ? NULL : *i;
}    

Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
    ++i;
    return i == molecules_.end() ? NULL : *i;    
}


void SimInfo::calcNdf() {
    int ndf_local;
    MoleculeIterator 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;

    MoleculeIterator 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_;
 
}

void SimInfo::addExcludePairs(Molecule* mol) {
    std::vector<Bond*>::iterator bondIter;
    std::vector<Bend*>::iterator bendIter;
    std::vector<Torsion*>::iterator torsionIter;
    Bond* bond;
    Bend* bend;
    Torsion* torsion;
    int a;
    int b;
    int c;
    int d;
    
    for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
        a = bond->getAtomA()->getGlobalIndex();
        b = bond->getAtomB()->getGlobalIndex();        
        exclude_.addPair(a, b);
    }

    for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
        a = bend->getAtomA()->getGlobalIndex();
        b = bend->getAtomB()->getGlobalIndex();        
        c = bend->getAtomC()->getGlobalIndex();

        exclude_.addPair(a, b);
        exclude_.addPair(a, c);
        exclude_.addPair(b, c);        
    }

    for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextBond(torsionIter)) {
        a = torsion->getAtomA()->getGlobalIndex();
        b = torsion->getAtomB()->getGlobalIndex();        
        c = torsion->getAtomC()->getGlobalIndex();        
        d = torsion->getAtomD()->getGlobalIndex();        

        exclude_.addPair(a, b);
        exclude_.addPair(a, c);
        exclude_.addPair(a, d);
        exclude_.addPair(b, c);
        exclude_.addPair(b, d);
        exclude_.addPair(c, d);        
    }

    
}

void SimInfo::removeExcludePairs(Molecule* mol) {
    std::vector<Bond*>::iterator bondIter;
    std::vector<Bend*>::iterator bendIter;
    std::vector<Torsion*>::iterator torsionIter;
    Bond* bond;
    Bend* bend;
    Torsion* torsion;
    int a;
    int b;
    int c;
    int d;
    
    for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
        a = bond->getAtomA()->getGlobalIndex();
        b = bond->getAtomB()->getGlobalIndex();        
        exclude_.removePair(a, b);
    }

    for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
        a = bend->getAtomA()->getGlobalIndex();
        b = bend->getAtomB()->getGlobalIndex();        
        c = bend->getAtomC()->getGlobalIndex();

        exclude_.removePair(a, b);
        exclude_.removePair(a, c);
        exclude_.removePair(b, c);        
    }

    for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextBond(torsionIter)) {
        a = torsion->getAtomA()->getGlobalIndex();
        b = torsion->getAtomB()->getGlobalIndex();        
        c = torsion->getAtomC()->getGlobalIndex();        
        d = torsion->getAtomD()->getGlobalIndex();        

        exclude_.removePair(a, b);
        exclude_.removePair(a, c);
        exclude_.removePair(a, d);
        exclude_.removePair(b, c);
        exclude_.removePair(b, d);
        exclude_.removePair(c, d);        
    }

}


void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
    int curStampId;

    //index from 0
    curStampId = molStampIds_.size();

    moleculeStamps_.push_back(molStamp);
    molStampIds_.insert(molStampIds_.end(), nmol, curStampId)
}

void SimInfo::update() {

#ifdef IS_MPI
    setupFortranParallel();
#endif

    setupFortranSim();

    calcNdf();
    calcNdfRaw();
    calcNdfTrans();
}

std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
    typename SimInfo::MoleculeIterator mi;
    Molecule* mol;
    typename Molecule::AtomIterator ai;
    Atom* atom;
    std::set<AtomType*> atomTypes;

    for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {

        for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
            atomTypes.insert(atom->getAtomType());
        }
        
    }

    return atomTypes;        
}

void SimInfo::setupSimType() {
    std::set<AtomType*>::iterator i;
    std::set<AtomType*> atomTypes;
    atomTypes = getUniqueAtomTypes();
    
    int useLennardJones = 0;
    int useElectrostatic = 0;
    int useEAM = 0;
    int useCharge = 0;
    int useDirectional = 0;
    int useDipole = 0;
    int useGayBerne = 0;
    int useSticky = 0;
    int useShape = 0; 
    int useFLARB = 0; //it is not in AtomType yet
    int useDirectionalAtom = 0;    
    int useElectrostatics = 0;
    //usePBC and useRF are from globals
    bool usePBC = globals_->getPBC();
    bool useRF = globals_->getUseRF();

    //loop over all of the atom types
    for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
        useLennardJones |= i->isLennardJones();
        useElectrostatic |= i->isElectrostatic();
        useEAM |= i->isEAM();
        useCharge |= i->isCharge();
        useDirectional |= i->isDirectional();
        useDipole |= i->isDipole();
        useGayBerne |= i->isGayBerne();
        useSticky |= i->isSticky();
        useShape |= i->isShape(); 
    }

    if (useSticky || useDipole || useGayBerne || useShape) {
        useDirectionalAtom = 1;
    }

    if (useCharge || useDipole) {
        useElectrostatics = 1;
    }

#ifdef IS_MPI    
    int temp;

    temp = usePBC;
    MPI_Allreduce(&temp, &usePBC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useDirectionalAtom;
    MPI_Allreduce(&temp, &useDirectionalAtom, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useLennardJones;
    MPI_Allreduce(&temp, &useLennardJones, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useElectrostatics;
    MPI_Allreduce(&temp, &useElectrostatics, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useCharge;
    MPI_Allreduce(&temp, &useCharge, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useDipole;
    MPI_Allreduce(&temp, &useDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useSticky;
    MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useGayBerne;
    MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useEAM;
    MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useShape;
    MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);   

    temp = useFLARB;
    MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    

    temp = useRF;
    MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
    
#endif

    fInfo_.SIM_uses_PBC = usePBC;    
    fInfo_.SIM_uses_DirectionalAtoms = useDirectionalAtom;
    fInfo_.SIM_uses_LennardJones = useLennardJones;
    fInfo_.SIM_uses_Electrostatics = useElectrostatics;    
    fInfo_.SIM_uses_Charges = useCharge;
    fInfo_.SIM_uses_Dipoles = useDipole;
    fInfo_.SIM_uses_Sticky = useSticky;
    fInfo_.SIM_uses_GayBerne = useGayBerne;
    fInfo_.SIM_uses_EAM = useEAM;
    fInfo_.SIM_uses_Shapes = useShape;
    fInfo_.SIM_uses_FLARB = useFLARB;
    fInfo_.SIM_uses_RF = useRF;

    if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) {
        fInfo_.dielect = dielectric;
    } else {
        fInfo_.dielect = 0.0;
    }

}

void SimInfo::setupFortranSim() {
    int isError;
    int nExclude;
    std::vector<int> fortranGlobalGroupMembership;
    
    nExclude = exclude_.getSize();
    isError = 0;

    //globalGroupMembership_ is filled by SimCreator    
    for (int i = 0; i < nGlobalAtoms_; i++) {
        fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
    }

    //calculate mass ratio of cutoff group
    std::vector<double> mfact;
    typename SimInfo::MoleculeIterator mi;
    Molecule* mol;
    typename Molecule::CutoffGroupIterator ci;
    CutoffGroup* cg;
    typename Molecule::AtomIterator ai;
    Atom* atom;
    double totalMass;

    //to avoid memory reallocation, reserve enough space for mfact
    mfact.reserve(getNCutoffGroups());
    
    for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {        
        for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {

            totalMass = cg->getMass();
            for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
                        mfact.push_back(atom->getMass()/totalMass);
            }

        }       
    }

    //fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!)
    std::vector<int> identArray;

    //to avoid memory reallocation, reserve enough space identArray
    identArray.reserve(getNAtoms());
    
    for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {        
        for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
            identArray.push_back(atom->getIdent());
        }
    }    

    //setup fortran simulation
    //gloalExcludes and molMembershipArray should go away (They are never used)
    //why the hell fortran need to know molecule?
    //OOPSE = Object-Obfuscated Parallel Simulation Engine
    
    setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, exclude_->getExcludeList(), 
                  &nGlobalExcludes, globalExcludes, molMembershipArray, 
                  &mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError); 

    if( isError ){

        sprintf( painCave.errMsg,
                 "There was an error setting the simulation information in fortran.\n" );
        painCave.isFatal = 1;
        painCave.severity = OOPSE_ERROR;
        simError();
    }

#ifdef IS_MPI
    sprintf( checkPointMsg,
       "succesfully sent the simulation information to fortran.\n");
    MPIcheckPoint();
#endif // is_mpi
}


#ifdef IS_MPI
void SimInfo::setupFortranParallel() {
    
    //SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
    std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
    std::vector<int> localToGlobalCutoffGroupIndex;
    typename SimInfo::MoleculeIterator mi;
    typename Molecule::AtomIterator ai;
    typename Molecule::CutoffGroupIterator ci;
    Molecule* mol;
    Atom* atom;
    CutoffGroup* cg;
    mpiSimData parallelData;
    int isError;

    for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {

        //local index(index in DataStorge) of atom is important
        for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
            localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
        }

        //local index of cutoff group is trivial, it only depends on the order of travesing
        for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
            localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
        }        
        
    }

    //fill up mpiSimData struct
    parallelData.nMolGlobal = getNGlobalMolecules();
    parallelData.nMolLocal = getNMolecules();
    parallelData.nAtomsGlobal = getNGlobalAtoms();
    parallelData.nAtomsLocal = getNAtoms();
    parallelData.nGroupsGlobal = getNGlobalCutoffGroups();
    parallelData.nGroupsLocal = getNCutoffGroups();
    parallelData.myNode = worldRank;
    MPI_Comm_size(MPI_COMM_WORLD, &(parallelData->nProcessors));

    //pass mpiSimData struct and index arrays to fortran
    setFsimParallel(parallelData, &(parallelData->nAtomsLocal),
                    &localToGlobalAtomIndex[0],  &(parallelData->nGroupsLocal),
                    &localToGlobalCutoffGroupIndex[0], &isError);

    if (isError) {
        sprintf(painCave.errMsg,
                "mpiRefresh errror: fortran didn't like something we gave it.\n");
        painCave.isFatal = 1;
        simError();
    }

    sprintf(checkPointMsg, " mpiRefresh successful.\n");
    MPIcheckPoint();


}

#endif

void SimInfo::addProperty(GenericData* genData) {
    properties_.addProperty(genData);  
}

void SimInfo::removeProperty(const std::string& propName) {
    properties_.removeProperty(propName);  
}

void SimInfo::clearProperties() {
    properties_.clearProperties(); 
}

std::vector<std::string> SimInfo::getPropertyNames() {
    return properties_.getPropertyNames();  
}
      
std::vector<GenericData*> SimInfo::getProperties() { 
    return properties_.getProperties(); 
}

GenericData* SimInfo::getPropertyByName(const std::string& propName) {
    return properties_.getPropertyByName(propName); 
}


std::ostream& operator <<(ostream& o, SimInfo& info) {

    return o;
}

}//end namespace oopse
Revision:	1733
Committed:	Fri Nov 12 06:19:04 2004 UTC (20 years, 11 months ago) by tim
File size:	20008 byte(s)
Log Message:	OOPSE = Object-Obfuscated Parallel Simulation Engine
#	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	1733	SimInfo::SimInfo(const std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
41			ForceField* ff, Globals* globals) :
42			forceField_(ff), globals_(globals), nAtoms_(0), nBonds_(0),
43			nBends_(0), nTorsions_(0), nRigidBodies_(0), nIntegrableObjects_(0),
44			nCutoffGroups_(0), nConstraints_(0), nZConstraint_(0), sman_(NULL) {
45	gezelter	1490
46	tim	1733	std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
47			int nCutoffAtoms; // number of atoms belong to cutoff groups
48			int ngroups; //total cutoff groups defined in meta-data file
49			MoleculeStamp* molStamp;
50			int nMolWithSameStamp;
51			CutoffGroupStamp* cgStamp;
52			int nAtomsIngroups;
53			int nCutoffGroupsInStamp;
54
55			nGlobalAtoms_ = 0;
56			ngroups = 0;
57
58			for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
59			molStamp = i->first;
60			nMolWithSameStamp = i->second;
61
62			addMoleculeStamp(molStamp, nMolWithSameStamp);
63
64			nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
65
66			nAtomsIngroups = 0;
67			nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
68
69			for (int j=0; j < nCutoffGroupsInStamp; j++) {
70			cgStamp = molStamp->getCutoffGroup(j);
71			nAtomsIngroups += cgStamp->getNMembers();
72			}
73
74			ngroups += *nMolWithSameStamp;
75			nCutoffAtoms += nAtomsIngroups * nMolWithSameStamp;
76			}
77
78			//every free atom (atom does not belong to cutoff groups) is a cutoff group
79			//therefore the total number of cutoff groups in the system is equal to
80			//the total number of atoms minus number of atoms belong to cutoff group defined in meta-data
81			//file plus the number of cutoff groups defined in meta-data file
82			nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + ngroups;
83
84			//initialize globalGroupMembership_, every element of this array will be 0
85			globalGroupMembership_.insert(globalGroupMembership_.end(), nGlobalAtoms_, 0);
86
87			nGlobalMols_ = molStampIds_.size();
88
89			#ifdef IS_MPI
90			molToProcMap_.resize(nGlobalMols_);
91			#endif
92
93	gezelter	1490	}
94
95	tim	1710	SimInfo::~SimInfo() {
96	tim	1726	//MemoryUtils::deleteVectorOfPointer(molecules_);
97	tim	1733
98			MemoryUtils::deleteVectorOfPointer(moleculeStamps_);
99
100	tim	1710	delete sman_;
101	tim	1733	delete globals_;
102			delete forceField_;
103	gezelter	1490
104			}
105
106
107	tim	1710	bool SimInfo::addMolecule(Molecule* mol) {
108	tim	1726	MoleculeIterator i;
109	tim	1733
110			i = molecules_.find(mol->getGlobalIndex());
111	tim	1710	if (i != molecules_.end() ) {
112	gezelter	1490
113	tim	1726	molecules_.insert(make_pair(mol->getGlobalIndex(), mol));
114
115	tim	1710	nAtoms_ += mol->getNAtoms();
116			nBonds_ += mol->getNBonds();
117			nBends_ += mol->getNBends();
118			nTorsions_ += mol->getNTorsions();
119			nRigidBodies_ += mol->getNRigidBodies();
120			nIntegrableObjects_ += mol->getNIntegrableObjects();
121			nCutoffGroups_ += mol->getNCutoffGroups();
122			nConstraints_ += mol->getNConstraints();
123	gezelter	1490
124	tim	1710	return true;
125			} else {
126			return false;
127	gezelter	1490	}
128			}
129
130	tim	1710	bool SimInfo::removeMolecule(Molecule* mol) {
131	tim	1726	MoleculeIterator i;
132	tim	1733	i = molecules_.find(mol->getGlobalIndex());
133	gezelter	1490
134	tim	1710	if (i != molecules_.end() ) {
135	tim	1726
136	tim	1733	assert(mol == i->second);
137
138	tim	1710	nAtoms_ -= mol->getNAtoms();
139			nBonds_ -= mol->getNBonds();
140			nBends_ -= mol->getNBends();
141			nTorsions_ -= mol->getNTorsions();
142			nRigidBodies_ -= mol->getNRigidBodies();
143			nIntegrableObjects_ -= mol->getNIntegrableObjects();
144			nCutoffGroups_ -= mol->getNCutoffGroups();
145			nConstraints_ -= mol->getNConstraints();
146	gezelter	1490
147	tim	1726	molecules_.erase(mol->getGlobalIndex());
148
149			delete mol;
150
151	tim	1710	return true;
152			} else {
153			return false;
154	gezelter	1490	}
155
156
157	tim	1710	}
158	gezelter	1490
159	tim	1710
160	tim	1726	Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
161	tim	1710	i = molecules_.begin();
162			return i == molecules_.end() ? NULL : *i;
163			}
164	gezelter	1490
165	tim	1726	Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
166	tim	1710	++i;
167			return i == molecules_.end() ? NULL : *i;
168	gezelter	1490	}
169
170
171	tim	1722	void SimInfo::calcNdf() {
172	tim	1710	int ndf_local;
173	tim	1726	MoleculeIterator i;
174	tim	1710	std::vector<StuntDouble*>::iterator j;
175			Molecule* mol;
176			StuntDouble* integrableObject;
177	gezelter	1490
178	tim	1710	ndf_local = 0;
179	gezelter	1490
180	tim	1710	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
181			for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
182			integrableObject = mol->nextIntegrableObject(j)) {
183	gezelter	1490
184	tim	1710	ndf_local += 3;
185	gezelter	1490
186	tim	1710	if (integrableObject->isDirectional()) {
187			if (integrableObject->isLinear()) {
188			ndf_local += 2;
189			} else {
190			ndf_local += 3;
191			}
192			}
193
194			}//end for (integrableObject)
195			}// end for (mol)
196	gezelter	1490
197	tim	1710	// n_constraints is local, so subtract them on each processor
198			ndf_local -= nConstraints_;
199	gezelter	1490
200			#ifdef IS_MPI
201	tim	1710	MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
202	gezelter	1490	#else
203	tim	1710	ndf_ = ndf_local;
204	gezelter	1490	#endif
205
206	tim	1733	// nZconstraints_ is global, as are the 3 COM translations for the
207	tim	1710	// entire system:
208	tim	1733	ndf_ = ndf_ - 3 - nZconstraints_;
209	gezelter	1490
210			}
211
212	tim	1722	void SimInfo::calcNdfRaw() {
213	tim	1710	int ndfRaw_local;
214	gezelter	1490
215	tim	1726	MoleculeIterator i;
216	tim	1710	std::vector<StuntDouble*>::iterator j;
217			Molecule* mol;
218			StuntDouble* integrableObject;
219	gezelter	1490
220	tim	1710	// Raw degrees of freedom that we have to set
221			ndfRaw_local = 0;
222	gezelter	1490
223	tim	1710	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
224			for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
225			integrableObject = mol->nextIntegrableObject(j)) {
226	gezelter	1490
227	tim	1710	ndfRaw_local += 3;
228	gezelter	1490
229	tim	1710	if (integrableObject->isDirectional()) {
230			if (integrableObject->isLinear()) {
231			ndfRaw_local += 2;
232			} else {
233			ndfRaw_local += 3;
234			}
235			}
236
237			}
238			}
239
240	gezelter	1490	#ifdef IS_MPI
241	tim	1710	MPI_Allreduce(&ndfRaw_local,&ndfRaw_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
242	gezelter	1490	#else
243	tim	1710	ndfRaw_ = ndfRaw_local;
244	gezelter	1490	#endif
245			}
246
247	tim	1722	void SimInfo::calcNdfTrans() {
248	tim	1710	int ndfTrans_local;
249	gezelter	1490
250	tim	1710	ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_;
251	gezelter	1490
252
253			#ifdef IS_MPI
254	tim	1710	MPI_Allreduce(&ndfTrans_local,&ndfTrans_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
255	gezelter	1490	#else
256	tim	1710	ndfTrans_ = ndfTrans_local;
257	gezelter	1490	#endif
258
259	tim	1733	ndfTrans_ = ndfTrans_ - 3 - nZconstraints_;
260	gezelter	1490
261			}
262
263	tim	1719	void SimInfo::addExcludePairs(Molecule* mol) {
264			std::vector<Bond*>::iterator bondIter;
265			std::vector<Bend*>::iterator bendIter;
266			std::vector<Torsion*>::iterator torsionIter;
267			Bond* bond;
268			Bend* bend;
269			Torsion* torsion;
270			int a;
271			int b;
272			int c;
273			int d;
274
275			for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
276			a = bond->getAtomA()->getGlobalIndex();
277			b = bond->getAtomB()->getGlobalIndex();
278			exclude_.addPair(a, b);
279			}
280	gezelter	1490
281	tim	1719	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
282			a = bend->getAtomA()->getGlobalIndex();
283			b = bend->getAtomB()->getGlobalIndex();
284			c = bend->getAtomC()->getGlobalIndex();
285
286			exclude_.addPair(a, b);
287			exclude_.addPair(a, c);
288			exclude_.addPair(b, c);
289			}
290
291			for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextBond(torsionIter)) {
292			a = torsion->getAtomA()->getGlobalIndex();
293			b = torsion->getAtomB()->getGlobalIndex();
294			c = torsion->getAtomC()->getGlobalIndex();
295			d = torsion->getAtomD()->getGlobalIndex();
296
297			exclude_.addPair(a, b);
298			exclude_.addPair(a, c);
299			exclude_.addPair(a, d);
300			exclude_.addPair(b, c);
301			exclude_.addPair(b, d);
302			exclude_.addPair(c, d);
303			}
304
305
306			}
307
308			void SimInfo::removeExcludePairs(Molecule* mol) {
309			std::vector<Bond*>::iterator bondIter;
310			std::vector<Bend*>::iterator bendIter;
311			std::vector<Torsion*>::iterator torsionIter;
312			Bond* bond;
313			Bend* bend;
314			Torsion* torsion;
315			int a;
316			int b;
317			int c;
318			int d;
319
320			for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
321			a = bond->getAtomA()->getGlobalIndex();
322			b = bond->getAtomB()->getGlobalIndex();
323			exclude_.removePair(a, b);
324			}
325
326			for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
327			a = bend->getAtomA()->getGlobalIndex();
328			b = bend->getAtomB()->getGlobalIndex();
329			c = bend->getAtomC()->getGlobalIndex();
330
331			exclude_.removePair(a, b);
332			exclude_.removePair(a, c);
333			exclude_.removePair(b, c);
334			}
335
336			for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextBond(torsionIter)) {
337			a = torsion->getAtomA()->getGlobalIndex();
338			b = torsion->getAtomB()->getGlobalIndex();
339			c = torsion->getAtomC()->getGlobalIndex();
340			d = torsion->getAtomD()->getGlobalIndex();
341
342			exclude_.removePair(a, b);
343			exclude_.removePair(a, c);
344			exclude_.removePair(a, d);
345			exclude_.removePair(b, c);
346			exclude_.removePair(b, d);
347			exclude_.removePair(c, d);
348			}
349
350			}
351
352
353	tim	1725	void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
354			int curStampId;
355
356			//index from 0
357			curStampId = molStampIds_.size();
358
359			moleculeStamps_.push_back(molStamp);
360			molStampIds_.insert(molStampIds_.end(), nmol, curStampId)
361			}
362
363	tim	1727	void SimInfo::update() {
364
365	tim	1733	#ifdef IS_MPI
366			setupFortranParallel();
367			#endif
368	tim	1727
369	tim	1733	setupFortranSim();
370
371			calcNdf();
372			calcNdfRaw();
373			calcNdfTrans();
374			}
375
376			std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
377			typename SimInfo::MoleculeIterator mi;
378			Molecule* mol;
379			typename Molecule::AtomIterator ai;
380			Atom* atom;
381			std::set<AtomType*> atomTypes;
382
383			for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
384
385			for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
386			atomTypes.insert(atom->getAtomType());
387			}
388
389			}
390
391			return atomTypes;
392			}
393
394			void SimInfo::setupSimType() {
395			std::set<AtomType*>::iterator i;
396			std::set<AtomType*> atomTypes;
397			atomTypes = getUniqueAtomTypes();
398	tim	1727
399	tim	1733	int useLennardJones = 0;
400			int useElectrostatic = 0;
401			int useEAM = 0;
402			int useCharge = 0;
403			int useDirectional = 0;
404			int useDipole = 0;
405			int useGayBerne = 0;
406			int useSticky = 0;
407			int useShape = 0;
408			int useFLARB = 0; //it is not in AtomType yet
409			int useDirectionalAtom = 0;
410			int useElectrostatics = 0;
411			//usePBC and useRF are from globals
412			bool usePBC = globals_->getPBC();
413			bool useRF = globals_->getUseRF();
414
415			//loop over all of the atom types
416			for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
417			useLennardJones \|= i->isLennardJones();
418			useElectrostatic \|= i->isElectrostatic();
419			useEAM \|= i->isEAM();
420			useCharge \|= i->isCharge();
421			useDirectional \|= i->isDirectional();
422			useDipole \|= i->isDipole();
423			useGayBerne \|= i->isGayBerne();
424			useSticky \|= i->isSticky();
425			useShape \|= i->isShape();
426			}
427
428			if (useSticky \|\| useDipole \|\| useGayBerne \|\| useShape) {
429			useDirectionalAtom = 1;
430			}
431
432			if (useCharge \|\| useDipole) {
433			useElectrostatics = 1;
434			}
435
436			#ifdef IS_MPI
437			int temp;
438
439			temp = usePBC;
440			MPI_Allreduce(&temp, &usePBC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
441
442			temp = useDirectionalAtom;
443			MPI_Allreduce(&temp, &useDirectionalAtom, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
444
445			temp = useLennardJones;
446			MPI_Allreduce(&temp, &useLennardJones, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
447
448			temp = useElectrostatics;
449			MPI_Allreduce(&temp, &useElectrostatics, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
450
451			temp = useCharge;
452			MPI_Allreduce(&temp, &useCharge, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
453
454			temp = useDipole;
455			MPI_Allreduce(&temp, &useDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
456
457			temp = useSticky;
458			MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
459
460			temp = useGayBerne;
461			MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
462
463			temp = useEAM;
464			MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
465
466			temp = useShape;
467			MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
468
469			temp = useFLARB;
470			MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
471
472			temp = useRF;
473			MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
474
475			#endif
476
477			fInfo_.SIM_uses_PBC = usePBC;
478			fInfo_.SIM_uses_DirectionalAtoms = useDirectionalAtom;
479			fInfo_.SIM_uses_LennardJones = useLennardJones;
480			fInfo_.SIM_uses_Electrostatics = useElectrostatics;
481			fInfo_.SIM_uses_Charges = useCharge;
482			fInfo_.SIM_uses_Dipoles = useDipole;
483			fInfo_.SIM_uses_Sticky = useSticky;
484			fInfo_.SIM_uses_GayBerne = useGayBerne;
485			fInfo_.SIM_uses_EAM = useEAM;
486			fInfo_.SIM_uses_Shapes = useShape;
487			fInfo_.SIM_uses_FLARB = useFLARB;
488			fInfo_.SIM_uses_RF = useRF;
489
490			if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) {
491			fInfo_.dielect = dielectric;
492			} else {
493			fInfo_.dielect = 0.0;
494			}
495
496			}
497
498			void SimInfo::setupFortranSim() {
499			int isError;
500			int nExclude;
501			std::vector<int> fortranGlobalGroupMembership;
502
503			nExclude = exclude_.getSize();
504			isError = 0;
505
506			//globalGroupMembership_ is filled by SimCreator
507			for (int i = 0; i < nGlobalAtoms_; i++) {
508			fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
509			}
510
511			//calculate mass ratio of cutoff group
512			std::vector<double> mfact;
513			typename SimInfo::MoleculeIterator mi;
514			Molecule* mol;
515			typename Molecule::CutoffGroupIterator ci;
516			CutoffGroup* cg;
517			typename Molecule::AtomIterator ai;
518			Atom* atom;
519			double totalMass;
520
521			//to avoid memory reallocation, reserve enough space for mfact
522			mfact.reserve(getNCutoffGroups());
523
524			for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
525			for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
526
527			totalMass = cg->getMass();
528			for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
529			mfact.push_back(atom->getMass()/totalMass);
530			}
531
532			}
533			}
534
535			//fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!)
536			std::vector<int> identArray;
537
538			//to avoid memory reallocation, reserve enough space identArray
539			identArray.reserve(getNAtoms());
540
541			for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
542			for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
543			identArray.push_back(atom->getIdent());
544			}
545			}
546
547			//setup fortran simulation
548			//gloalExcludes and molMembershipArray should go away (They are never used)
549			//why the hell fortran need to know molecule?
550			//OOPSE = Object-Obfuscated Parallel Simulation Engine
551
552			setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, exclude_->getExcludeList(),
553			&nGlobalExcludes, globalExcludes, molMembershipArray,
554			&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
555
556			if( isError ){
557
558			sprintf( painCave.errMsg,
559			"There was an error setting the simulation information in fortran.\n" );
560			painCave.isFatal = 1;
561			painCave.severity = OOPSE_ERROR;
562			simError();
563			}
564
565			#ifdef IS_MPI
566			sprintf( checkPointMsg,
567			"succesfully sent the simulation information to fortran.\n");
568			MPIcheckPoint();
569			#endif // is_mpi
570			}
571
572
573			#ifdef IS_MPI
574			void SimInfo::setupFortranParallel() {
575
576	tim	1727	//SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
577			std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
578			std::vector<int> localToGlobalCutoffGroupIndex;
579			typename SimInfo::MoleculeIterator mi;
580			typename Molecule::AtomIterator ai;
581			typename Molecule::CutoffGroupIterator ci;
582			Molecule* mol;
583			Atom* atom;
584			CutoffGroup* cg;
585			mpiSimData parallelData;
586			int isError;
587
588			for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
589
590			//local index(index in DataStorge) of atom is important
591			for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
592			localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
593			}
594
595			//local index of cutoff group is trivial, it only depends on the order of travesing
596			for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
597			localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
598			}
599
600			}
601
602	tim	1733	//fill up mpiSimData struct
603			parallelData.nMolGlobal = getNGlobalMolecules();
604			parallelData.nMolLocal = getNMolecules();
605			parallelData.nAtomsGlobal = getNGlobalAtoms();
606			parallelData.nAtomsLocal = getNAtoms();
607			parallelData.nGroupsGlobal = getNGlobalCutoffGroups();
608			parallelData.nGroupsLocal = getNCutoffGroups();
609	tim	1727	parallelData.myNode = worldRank;
610			MPI_Comm_size(MPI_COMM_WORLD, &(parallelData->nProcessors));
611	tim	1733
612			//pass mpiSimData struct and index arrays to fortran
613			setFsimParallel(parallelData, &(parallelData->nAtomsLocal),
614	tim	1727	&localToGlobalAtomIndex[0], &(parallelData->nGroupsLocal),
615			&localToGlobalCutoffGroupIndex[0], &isError);
616
617			if (isError) {
618			sprintf(painCave.errMsg,
619			"mpiRefresh errror: fortran didn't like something we gave it.\n");
620			painCave.isFatal = 1;
621			simError();
622			}
623
624			sprintf(checkPointMsg, " mpiRefresh successful.\n");
625			MPIcheckPoint();
626
627
628			}
629
630	tim	1733	#endif
631
632			void SimInfo::addProperty(GenericData* genData) {
633			properties_.addProperty(genData);
634			}
635
636			void SimInfo::removeProperty(const std::string& propName) {
637			properties_.removeProperty(propName);
638			}
639
640			void SimInfo::clearProperties() {
641			properties_.clearProperties();
642			}
643
644			std::vector<std::string> SimInfo::getPropertyNames() {
645			return properties_.getPropertyNames();
646			}
647
648			std::vector<GenericData*> SimInfo::getProperties() {
649			return properties_.getProperties();
650			}
651
652			GenericData* SimInfo::getPropertyByName(const std::string& propName) {
653			return properties_.getPropertyByName(propName);
654			}
655
656
657	tim	1725	std::ostream& operator <<(ostream& o, SimInfo& info) {
658
659			return o;
660			}
661
662	tim	1710	}//end namespace oopse