src/primitives/Molecule.hpp

/*
 * 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
 */ 

#ifndef PRIMITIVES_MOLECULE_HPP
#define PRIMITIVES_MOLECULE_HPP
#include <vector>
#include <iostream>

#include "constraints/ConstraintPair.hpp"
#include "math/Vector3.hpp"
#include "primitives/Atom.hpp"
#include "primitives/RigidBody.hpp"
#include "primitives/Bond.hpp"
#include "primitives/Bend.hpp"
#include "primitives/Torsion.hpp"
#include "primitives/CutoffGroup.hpp"

namespace oopse{

class Constraint;

/**
 * @class Molecule Molecule.hpp "primitives/Molecule.hpp"
 * @brief
 */
class Molecule {
    public:

        typedef std::vector<Atom*>::iterator AtomIterator;
        typedef std::vector<Bond*>::iterator BondIterator;
        typedef std::vector<Bend*>::iterator BendIterator;
        typedef std::vector<Torsion*>::iterator TorsionIterator;
        typedef std::vector<RigidBody*>::iterator RigidBodyIterator;
        typedef std::vector<CutoffGroup*>::iterator CutoffGroupIterator;
        typedef std::vector<StuntDouble*>::iterator IntegrableObjectIterator;        

        Molecule(int stampId, int globalIndex, const std::string& molName);
        virtual ~Molecule();

        /**
         * Returns the global index of this molecule.
         * @return  the global index of this molecule 
         */
        int getGlobalIndex() {
            return globalIndex_;
        }

        /**
         * Returns the stamp id of this molecule
         * @note Ideally, every molecule should keep a pointer of its molecule stamp instead of its
         * stamp id. However, the pointer will become invalid, if the molecule migrate to other processor.
         */
        int getStampId() {
            return stampId_;
        }

        /** Returns the name of the molecule */
        std::string getType() {
            return moleculeName_;
        }
        
        /**
         * Sets the global index of this molecule.
         * @param new global index to be set
         */
        int setGlobalIndex(int index) {
            return globalIndex_;
        }

        
        /** add an atom into this molecule */
        void addAtom(Atom* atom);

        /** add a bond into this molecule */
        void addBond(Bond* bond);

        /** add a bend into this molecule */
        void addBend(Bend* bend);

        /** add a torsion into this molecule*/
        void addTorsion(Torsion* torsion);

        /** add a rigidbody into this molecule */
        void addRigidBody(RigidBody *rb);

        /** add a cutoff group into this molecule */
        void addCutoffGroup(CutoffGroup* cp);     

        void addConstraintPair(ConstraintPair* consPair);

        /** */
        void complete();

        /** Returns the total number of atoms in this molecule */
        unsigned int getNAtoms() {
            return atoms_.size();
        }

        /** Returns the total number of bonds in this molecule */        
        unsigned int getNBonds(){
            return bonds_.size();
        }

        /** Returns the total number of bends in this molecule */        
        unsigned int getNBends() {
            return bends_.size();
        }

        /** Returns the total number of torsions in this molecule */        
        unsigned int getNTorsions() {
            return torsions_.size();
        }

        /** Returns the total number of rigid bodies in this molecule */        
        unsigned int getNRigidBodies() {
            return rigidBodies_.size();
        }

        /** Returns the total number of integrable objects in this molecule */
        unsigned int getNIntegrableObjects() {
            return integrableObjects_.size();
        }

        /** Returns the total number of cutoff groups in this molecule */
        unsigned int getNCutoffGroups() {
            return cutoffGroups_.size();
        }

        /** Returns the total number of constraints in this molecule */
        unsigned int getNConstraintPairs() {
            return constraintPairs_.size();
        }

        Atom* getAtomAt(unsigned int i) {
            assert(i < atoms_.size());
            return atoms_[i];
        }
        /**
         * Returns the first atom in this molecule and initialize the iterator.
         * @return the first atom, return NULL if there is not cut off group in this molecule
         * @param i iteraotr
         */        
        Atom* beginAtom(std::vector<Atom*>::iterator& i);

        Atom* nextAtom(std::vector<Atom*>::iterator& i);

        /**
         * Returns the first bond in this molecule and initialize the iterator.
         * @return the first bond, return NULL if there is not cut off group in this molecule
         * @param i iteraotr
         */
        Bond* beginBond(std::vector<Bond*>::iterator& i);

        Bond* nextBond(std::vector<Bond*>::iterator& i);

        /**
         * Returns the first bend in this molecule and initialize the iterator.
         * @return the first bend, return NULL if there is not cut off group in this molecule
         * @param i iteraotr
         */
        Bend* beginBend(std::vector<Bend*>::iterator& i);

        Bend* nextBend(std::vector<Bend*>::iterator& i);

        /**
         * Returns the first torsion in this molecule and initialize the iterator.
         * @return the first torsion, return NULL if there is not cut off group in this molecule
         * @param i iteraotr
         */
        Torsion* beginTorsion(std::vector<Torsion*>::iterator& i);
        Torsion* nextTorsion(std::vector<Torsion*>::iterator& i);

        /**
         * Returns the first rigid body in this molecule and initialize the iterator.
         * @return the first rigid body, return NULL if there is not cut off group in this molecule
         * @param i iteraotr
         */
        RigidBody* beginRigidBody(std::vector<RigidBody*>::iterator& i);

        RigidBody* nextRigidBody(std::vector<RigidBody*>::iterator& i);

        /**
         * Returns the first integrable object in this molecule and initialize the iterator.
         * @return the first integrable object, return NULL if there is not cut off group in this molecule
         * @param i iteraotr
         */
        StuntDouble* beginIntegrableObject(std::vector<StuntDouble*>::iterator& i);
        
        StuntDouble* nextIntegrableObject(std::vector<StuntDouble*>::iterator& i);

        /**
         * Returns the first cutoff group in this molecule and initialize the iterator.
         * @return the first cutoff group, return NULL if there is not cut off group in this molecule
         * @param i iteraotr
         */
        CutoffGroup* beginCutoffGroup(std::vector<CutoffGroup*>::iterator& i);

        /**
         * Returns next cutoff group based on the iterator 
         * @return next cutoff group
         * @param i 
         */        
        CutoffGroup* nextCutoffGroup(std::vector<CutoffGroup*>::iterator& i);

        ConstraintPair* beginConstraintPair(std::vector<ConstraintPair*>::iterator& i);

        ConstraintPair* nextConstraintPair(std::vector<ConstraintPair*>::iterator& i);
        

        /** return the total potential energy of short range interaction of this molecule */
        double getPotential();

        /** get total mass of this molecule */        
        double getMass();

        /** return the center of mass of this molecule */
        Vector3d getCom();

        /** Moves the center of this molecule */
        void moveCom(const Vector3d& delta);

        /** Returns the velocity of center of mass of this molecule */
        Vector3d getComVel();

        /** Returns the total mass of this molecule */
        double getTotalMass();

        friend std::ostream& operator <<(std::ostream& o, Molecule& mol);
        
    private:
        
        int globalIndex_;

        std::vector<Atom*> atoms_;
        std::vector<Bond*> bonds_;
        std::vector<Bend*> bends_;
        std::vector<Torsion*> torsions_;
        std::vector<RigidBody*> rigidBodies_;
        std::vector<StuntDouble*> integrableObjects_;
        std::vector<CutoffGroup*> cutoffGroups_;
        std::vector<ConstraintPair*> constraintPairs_;

        int stampId_;
        std::string moleculeName_;
};

} //namespace oopse
#endif //
Revision:	1901
Committed:	Tue Jan 4 22:18:36 2005 UTC (19 years, 6 months ago) by tim
File size:	9406 byte(s)
Log Message:	constraints in progress
#	User	Rev	Content
1	tim	1692	/*
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	1692	/**
27			* @file Molecule.hpp
28			* @author tlin
29			* @date 10/25/2004
30			* @version 1.0
31			*/
32
33			#ifndef PRIMITIVES_MOLECULE_HPP
34			#define PRIMITIVES_MOLECULE_HPP
35	gezelter	1490	#include <vector>
36	tim	1692	#include <iostream>
37	gezelter	1490
38	tim	1901	#include "constraints/ConstraintPair.hpp"
39	tim	1692	#include "math/Vector3.hpp"
40	tim	1492	#include "primitives/Atom.hpp"
41			#include "primitives/RigidBody.hpp"
42	tim	1782	#include "primitives/Bond.hpp"
43			#include "primitives/Bend.hpp"
44			#include "primitives/Torsion.hpp"
45	tim	1695	#include "primitives/CutoffGroup.hpp"
46	gezelter	1490
47	tim	1692	namespace oopse{
48	gezelter	1490
49	tim	1701	class Constraint;
50
51	tim	1692	/**
52			* @class Molecule Molecule.hpp "primitives/Molecule.hpp"
53			* @brief
54			*/
55			class Molecule {
56			public:
57	gezelter	1490
58	tim	1725	typedef std::vector<Atom*>::iterator AtomIterator;
59			typedef std::vector<Bond*>::iterator BondIterator;
60			typedef std::vector<Bend*>::iterator BendIterator;
61			typedef std::vector<Torsion*>::iterator TorsionIterator;
62			typedef std::vector<RigidBody*>::iterator RigidBodyIterator;
63			typedef std::vector<CutoffGroup*>::iterator CutoffGroupIterator;
64			typedef std::vector<StuntDouble*>::iterator IntegrableObjectIterator;
65
66	tim	1733	Molecule(int stampId, int globalIndex, const std::string& molName);
67	tim	1692	virtual ~Molecule();
68	gezelter	1490
69	tim	1692	/**
70			* Returns the global index of this molecule.
71			* @return the global index of this molecule
72			*/
73			int getGlobalIndex() {
74			return globalIndex_;
75			}
76	gezelter	1490
77	tim	1692	/**
78	tim	1733	* Returns the stamp id of this molecule
79			* @note Ideally, every molecule should keep a pointer of its molecule stamp instead of its
80			* stamp id. However, the pointer will become invalid, if the molecule migrate to other processor.
81			*/
82			int getStampId() {
83			return stampId_;
84			}
85
86			/** Returns the name of the molecule */
87			std::string getType() {
88			return moleculeName_;
89			}
90
91			/**
92	tim	1692	* Sets the global index of this molecule.
93			* @param new global index to be set
94			*/
95	tim	1695	int setGlobalIndex(int index) {
96	tim	1692	return globalIndex_;
97			}
98	gezelter	1490
99	tim	1733
100	tim	1692	/** add an atom into this molecule */
101			void addAtom(Atom* atom);
102	gezelter	1490
103	tim	1692	/** add a bond into this molecule */
104			void addBond(Bond* bond);
105	gezelter	1490
106	tim	1692	/** add a bend into this molecule */
107			void addBend(Bend* bend);
108	gezelter	1490
109	tim	1692	/** add a torsion into this molecule*/
110			void addTorsion(Torsion* torsion);
111	gezelter	1490
112	tim	1692	/** add a rigidbody into this molecule */
113			void addRigidBody(RigidBody *rb);
114	gezelter	1490
115	tim	1692	/** add a cutoff group into this molecule */
116	tim	1901	void addCutoffGroup(CutoffGroup* cp);
117	gezelter	1490
118	tim	1901	void addConstraintPair(ConstraintPair* consPair);
119
120	tim	1692	/** */
121			void complete();
122	gezelter	1490
123	tim	1692	/** Returns the total number of atoms in this molecule */
124			unsigned int getNAtoms() {
125			return atoms_.size();
126			}
127	gezelter	1490
128	tim	1692	/** Returns the total number of bonds in this molecule */
129			unsigned int getNBonds(){
130			return bonds_.size();
131			}
132	gezelter	1490
133	tim	1692	/** Returns the total number of bends in this molecule */
134			unsigned int getNBends() {
135			return bends_.size();
136			}
137	gezelter	1490
138	tim	1692	/** Returns the total number of torsions in this molecule */
139			unsigned int getNTorsions() {
140			return torsions_.size();
141			}
142	gezelter	1490
143	tim	1692	/** Returns the total number of rigid bodies in this molecule */
144			unsigned int getNRigidBodies() {
145			return rigidBodies_.size();
146			}
147	gezelter	1490
148	tim	1692	/** Returns the total number of integrable objects in this molecule */
149			unsigned int getNIntegrableObjects() {
150			return integrableObjects_.size();
151			}
152
153			/** Returns the total number of cutoff groups in this molecule */
154			unsigned int getNCutoffGroups() {
155			return cutoffGroups_.size();
156			}
157
158	tim	1696	/** Returns the total number of constraints in this molecule */
159	tim	1901	unsigned int getNConstraintPairs() {
160			return constraintPairs_.size();
161	tim	1696	}
162	tim	1719
163			Atom* getAtomAt(unsigned int i) {
164			assert(i < atoms_.size());
165			return atoms_[i];
166			}
167	tim	1692	/**
168			* Returns the first atom in this molecule and initialize the iterator.
169			* @return the first atom, return NULL if there is not cut off group in this molecule
170			* @param i iteraotr
171			*/
172			Atom* beginAtom(std::vector<Atom*>::iterator& i);
173
174			Atom* nextAtom(std::vector<Atom*>::iterator& i);
175
176			/**
177			* Returns the first bond in this molecule and initialize the iterator.
178			* @return the first bond, return NULL if there is not cut off group in this molecule
179			* @param i iteraotr
180			*/
181			Bond* beginBond(std::vector<Bond*>::iterator& i);
182
183			Bond* nextBond(std::vector<Bond*>::iterator& i);
184
185			/**
186			* Returns the first bend in this molecule and initialize the iterator.
187			* @return the first bend, return NULL if there is not cut off group in this molecule
188			* @param i iteraotr
189			*/
190			Bend* beginBend(std::vector<Bend*>::iterator& i);
191
192			Bend* nextBend(std::vector<Bend*>::iterator& i);
193
194			/**
195			* Returns the first torsion in this molecule and initialize the iterator.
196			* @return the first torsion, return NULL if there is not cut off group in this molecule
197			* @param i iteraotr
198			*/
199			Torsion* beginTorsion(std::vector<Torsion*>::iterator& i);
200			Torsion* nextTorsion(std::vector<Torsion*>::iterator& i);
201
202			/**
203			* Returns the first rigid body in this molecule and initialize the iterator.
204			* @return the first rigid body, return NULL if there is not cut off group in this molecule
205			* @param i iteraotr
206			*/
207			RigidBody* beginRigidBody(std::vector<RigidBody*>::iterator& i);
208
209			RigidBody* nextRigidBody(std::vector<RigidBody*>::iterator& i);
210
211			/**
212			* Returns the first integrable object in this molecule and initialize the iterator.
213			* @return the first integrable object, return NULL if there is not cut off group in this molecule
214			* @param i iteraotr
215			*/
216			StuntDouble* beginIntegrableObject(std::vector<StuntDouble*>::iterator& i);
217
218			StuntDouble* nextIntegrableObject(std::vector<StuntDouble*>::iterator& i);
219
220			/**
221			* Returns the first cutoff group in this molecule and initialize the iterator.
222			* @return the first cutoff group, return NULL if there is not cut off group in this molecule
223			* @param i iteraotr
224			*/
225			CutoffGroup* beginCutoffGroup(std::vector<CutoffGroup*>::iterator& i);
226
227			/**
228			* Returns next cutoff group based on the iterator
229			* @return next cutoff group
230			* @param i
231			*/
232			CutoffGroup* nextCutoffGroup(std::vector<CutoffGroup*>::iterator& i);
233
234	tim	1901	ConstraintPair* beginConstraintPair(std::vector<ConstraintPair*>::iterator& i);
235	tim	1696
236	tim	1901	ConstraintPair* nextConstraintPair(std::vector<ConstraintPair*>::iterator& i);
237	tim	1696
238	tim	1692
239			/** return the total potential energy of short range interaction of this molecule */
240			double getPotential();
241
242	tim	1843	/** get total mass of this molecule */
243			double getMass();
244	tim	1692
245			/** return the center of mass of this molecule */
246			Vector3d getCom();
247
248			/** Moves the center of this molecule */
249	tim	1695	void moveCom(const Vector3d& delta);
250	tim	1692
251			/** Returns the velocity of center of mass of this molecule */
252			Vector3d getComVel();
253
254			/** Returns the total mass of this molecule */
255			double getTotalMass();
256
257	tim	1695	friend std::ostream& operator <<(std::ostream& o, Molecule& mol);
258	tim	1692
259			private:
260	tim	1725
261	tim	1692	int globalIndex_;
262
263			std::vector<Atom*> atoms_;
264			std::vector<Bond*> bonds_;
265			std::vector<Bend*> bends_;
266			std::vector<Torsion*> torsions_;
267			std::vector<RigidBody*> rigidBodies_;
268			std::vector<StuntDouble*> integrableObjects_;
269			std::vector<CutoffGroup*> cutoffGroups_;
270	tim	1901	std::vector<ConstraintPair*> constraintPairs_;
271	tim	1713
272	tim	1733	int stampId_;
273			std::string moleculeName_;
274	gezelter	1490	};
275
276	tim	1692	} //namespace oopse
277			#endif //