test/brains/Molecule.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 Molecule.hpp
 * @author    tlin
 * @date  10/25/2004
 * @version 1.0
 */ 

#include "primitives/Molecule.hpp"

namespace oopse {

Molecule::~Molecule() {

    deleteVectorOfPointer(atoms_);
    deleteVectorOfPointer(bonds_);
    deleteVectorOfPointer(bends_);
    deleteVectorOfPointer(torsions_);
    deleteVectorOfPointer(rigidbodies_);
    deleteVectorOfPointer(cutoffGroups_);

    integrableObjects_.clear();
    
}


Atom* Molecule::beginAtom(std::vector<Atom*>::iterator& i) {
    i = atoms_.begin();
    return (i == atoms_.end()) ? NULL : *i;
}

Atom* Molecule::nextAtom(std::vector<Atom*>::iterator& i) {
    ++i;
    return (i == atoms_.end()) ? NULL : *i;    
}

Bond* Molecule::beginBond(std::vector<Bond*>::iterator& i) {
    i = bonds_.begin();
    return (i == bonds_.end()) ? NULL : *i;
}

Bond* Molecule::nextBond(std::vector<Bond*>::iterator& i) {
    ++i;
    return (i == bonds_.end()) ? NULL : *i;    

}


Bend* Molecule::beginBend(std::vector<Bend*>::iterator& i) {
    i = bends_.begin();
    return (i == bends_.end()) ? NULL : *i;
}

Bend* Molecule::nextBend(std::vector<Bend*>::iterator& i) {
    ++i;
    return (i == bends_.end()) ? NULL : *i;    
}

Torsion* Molecule::beginTorsion(std::vector<Torsion*>::iterator& i) {
    i = torsions_.begin();
    return (i == torsions_.end()) ? NULL : *i;
}

Torsion* Molecule::nextTorsion(std::vector<Torsion*>::iterator& i) {
    ++i;
    return (i == torsions_.end()) ? NULL : *i;    
}    

RigidBody* Molecule::beginRigidBody(std::vector<RigidBody*>::iterator& i) {
    i = rigidBodies_.begin();
    return (i == rigidBodies_.end()) ? NULL : *i;
}

RigidBody* Molecule::nextRigidBody(std::vector<RigidBody*>::iterator& i) {
    ++i;
    return (i == rigidBodies_.end()) ? NULL : *i;    
}

StuntDouble* Molecule::beginIntegrableObject(std::vector<StuntDouble*>::iterator& i) {
    i = integrableObjects_.begin();
    return (i == integrableObjects_.end()) ? NULL : *i;
}

StuntDouble* Molecule::nextIntegrableObject(std::vector<StuntDouble*>::iterator& i) {
    ++i;
    return (i == integrableObjects_.end()) ? NULL : *i;    
}    

CutoffGroup* Molecule::beginCutoffGroup(std::vector<CutoffGroup*>::iterator& i) {
    i = cutoffGroups_.begin();
    return (i == cutoffGroups_.end()) ? NULL : *i;
}

CutoffGroup* Molecule::nextCutoffGroup(std::vector<CutoffGroup*>::iterator& i) {            
    ++i;
    return (i == cutoffGroups_.end()) ? NULL : *i;    
} 

void Molecule::calcForces() {
    RigidBody* rb;
    Bond* bond;
    Bend* bend;
    Torsion* torsion;
    std::vector<RigidBody*> rbIter;
    std::vector<Bond*> bondIter;;
    std::vector<Bend*> bendIter;
    std::vector<Torsion*> torsionIter;

    for (rb = beginRigidBody(rbIter); rb != NULL; rb = nextRigidBody(rbIter)) {
        rb->updateAtoms();
    }

    for (bond = beginBond(bondIter); bond != NULL; bond = nextBond(bondIter)) {
        bond->calcForce();
    }

    for (bend = beginBend(bendIter); bend != NULL; bend = nextBend(bendIter)) {
        bend->calcForce();
    }

    for (torsion = beginTorsion(torsionIter); torsion != NULL; torsion = nextTorsion(torsionIter)) {
        torsion->calcForce();
    }
    
}

}//end namespace oopse
Revision:	192
Committed:	Fri Oct 29 20:54:04 2004 UTC (21 years ago) by tim
File size:	4352 byte(s)
Log Message:	rewrite Molecule class.
#	User	Rev	Content
1	tim	192	/*
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			/**
27			* @file Molecule.hpp
28			* @author tlin
29			* @date 10/25/2004
30			* @version 1.0
31			*/
32
33			#include "primitives/Molecule.hpp"
34
35			namespace oopse {
36
37			Molecule::~Molecule() {
38
39			deleteVectorOfPointer(atoms_);
40			deleteVectorOfPointer(bonds_);
41			deleteVectorOfPointer(bends_);
42			deleteVectorOfPointer(torsions_);
43			deleteVectorOfPointer(rigidbodies_);
44			deleteVectorOfPointer(cutoffGroups_);
45
46			integrableObjects_.clear();
47
48			}
49
50
51			Atom* Molecule::beginAtom(std::vector<Atom*>::iterator& i) {
52			i = atoms_.begin();
53			return (i == atoms_.end()) ? NULL : *i;
54			}
55
56			Atom* Molecule::nextAtom(std::vector<Atom*>::iterator& i) {
57			++i;
58			return (i == atoms_.end()) ? NULL : *i;
59			}
60
61			Bond* Molecule::beginBond(std::vector<Bond*>::iterator& i) {
62			i = bonds_.begin();
63			return (i == bonds_.end()) ? NULL : *i;
64			}
65
66			Bond* Molecule::nextBond(std::vector<Bond*>::iterator& i) {
67			++i;
68			return (i == bonds_.end()) ? NULL : *i;
69
70			}
71
72
73			Bend* Molecule::beginBend(std::vector<Bend*>::iterator& i) {
74			i = bends_.begin();
75			return (i == bends_.end()) ? NULL : *i;
76			}
77
78			Bend* Molecule::nextBend(std::vector<Bend*>::iterator& i) {
79			++i;
80			return (i == bends_.end()) ? NULL : *i;
81			}
82
83			Torsion* Molecule::beginTorsion(std::vector<Torsion*>::iterator& i) {
84			i = torsions_.begin();
85			return (i == torsions_.end()) ? NULL : *i;
86			}
87
88			Torsion* Molecule::nextTorsion(std::vector<Torsion*>::iterator& i) {
89			++i;
90			return (i == torsions_.end()) ? NULL : *i;
91			}
92
93			RigidBody* Molecule::beginRigidBody(std::vector<RigidBody*>::iterator& i) {
94			i = rigidBodies_.begin();
95			return (i == rigidBodies_.end()) ? NULL : *i;
96			}
97
98			RigidBody* Molecule::nextRigidBody(std::vector<RigidBody*>::iterator& i) {
99			++i;
100			return (i == rigidBodies_.end()) ? NULL : *i;
101			}
102
103			StuntDouble* Molecule::beginIntegrableObject(std::vector<StuntDouble*>::iterator& i) {
104			i = integrableObjects_.begin();
105			return (i == integrableObjects_.end()) ? NULL : *i;
106			}
107
108			StuntDouble* Molecule::nextIntegrableObject(std::vector<StuntDouble*>::iterator& i) {
109			++i;
110			return (i == integrableObjects_.end()) ? NULL : *i;
111			}
112
113			CutoffGroup* Molecule::beginCutoffGroup(std::vector<CutoffGroup*>::iterator& i) {
114			i = cutoffGroups_.begin();
115			return (i == cutoffGroups_.end()) ? NULL : *i;
116			}
117
118			CutoffGroup* Molecule::nextCutoffGroup(std::vector<CutoffGroup*>::iterator& i) {
119			++i;
120			return (i == cutoffGroups_.end()) ? NULL : *i;
121			}
122
123			void Molecule::calcForces() {
124			RigidBody* rb;
125			Bond* bond;
126			Bend* bend;
127			Torsion* torsion;
128			std::vector<RigidBody*> rbIter;
129			std::vector<Bond*> bondIter;;
130			std::vector<Bend*> bendIter;
131			std::vector<Torsion*> torsionIter;
132
133			for (rb = beginRigidBody(rbIter); rb != NULL; rb = nextRigidBody(rbIter)) {
134			rb->updateAtoms();
135			}
136
137			for (bond = beginBond(bondIter); bond != NULL; bond = nextBond(bondIter)) {
138			bond->calcForce();
139			}
140
141			for (bend = beginBend(bendIter); bend != NULL; bend = nextBend(bendIter)) {
142			bend->calcForce();
143			}
144
145			for (torsion = beginTorsion(torsionIter); torsion != NULL; torsion = nextTorsion(torsionIter)) {
146			torsion->calcForce();
147			}
148
149			}
150
151			}//end namespace oopse