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root/OpenMD/branches/development/src/primitives/CutoffGroup.hpp

Comparing:
trunk/src/primitives/CutoffGroup.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/CutoffGroup.hpp (file contents), Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC

#	Line 50 | Line 50 | namespace OpenMD {
50		class CutoffGroup {
51		public:
52
53	<	CutoffGroup() {
53	>	CutoffGroup() :  snapshotMan_(NULL) {
54	>
55	>	storage_ = &Snapshot::cgData;
56	>	#ifdef IS_MPI
57	>	iStorage_ = &Snapshot::cgIData;
58	>	jStorage_ = &Snapshot::cgJData;
59	>	#endif
60		haveTotalMass = false;
61		totalMass = 0.0;
62		}
63
64	+	/**
65	+	* Sets the Snapshot Manager of this cutoffGroup
66	+	*/
67	+	void setSnapshotManager(SnapshotManager* sman) {
68	+	snapshotMan_ = sman;
69	+	}
70	+
71	+
72		void addAtom(Atom *atom) {
73		cutoffAtomList.push_back(atom);
74		}
#	Line 89 | Line 103 | namespace OpenMD {
103		return totalMass;
104		}
105
106	<	void getCOM(Vector3d & com) {
106	>	void updateCOM() {
107		std::vector<Atom *>::iterator i;
108		Atom * atom;
109	<	Vector3d pos;
110	<	RealType mass;
111	<
98	<	com[0] = 0;
99	<	com[1] = 0;
100	<	com[2] = 0;
109	>
110	>	DataStorage&  data = snapshotMan_->getCurrentSnapshot()->*storage_;
111	>
112		totalMass = getMass();
113
114		if (cutoffAtomList.size() == 1) {
115	<	com = beginAtom(i)->getPos();
115	>	std::cerr << "YO!\n";
116	>	std::cerr << "atipos = " << beginAtom(i)->getPos() << "\n";
117	>	std::cerr << "lI = " << localIndex_ << "\n";
118	>
119	>	data.position[localIndex_] = beginAtom(i)->getPos();
120	>	std::cerr << "YOYO!\n";
121		} else {
122	+	data.position[localIndex_] = V3Zero;
123		for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) {
124	<	mass = atom->getMass();
125	<	pos = atom->getPos();
126	<	com += pos * mass;
110	<	}
111	<
112	<	com /= totalMass;
124	>	data.position[localIndex_] += atom->getMass() * atom->getPos();
125	>	}
126	>	data.position[localIndex_] /= totalMass;
127		}
128		}
129	+
130	+
131	+	/**
132	+	* Returns the current position of this cutoffGroup for the outer
133	+	* iteration over the cutoff groups.  For Force decomposition,
134	+	* this is the position of the cutoff groups ordered by row index.
135	+	* For serial calculations, this is just the position of the
136	+	* cutoff group.
137	+	*/
138	+	Vector3d getPosI() {
139	+	#ifdef IS_MPI
140	+	return ((snapshotMan_->getCurrentSnapshot())->*iStorage_).position[iIndex_];
141	+	#else
142	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).position[localIndex_];
143	+	#endif
144	+	}
145	+
146	+	/**
147	+	* Returns the current position of this cutoffGroup for the inner
148	+	* iteration over the cutoff groups.  For Force decomposition,
149	+	* this is the position of the cutoff groups ordered by column
150	+	* index.  For serial calculations, this is just the position of
151	+	* the cutoff group.
152	+	*/
153	+	Vector3d getPosJ() {
154	+	#ifdef IS_MPI
155	+	return ((snapshotMan_->getCurrentSnapshot())->*jStorage_).position[jIndex_];
156	+	#else
157	+	return ((snapshotMan_->getCurrentSnapshot())->*storage_).position[localIndex_];
158	+	#endif
159	+	}
160
161		int getNumAtom() {
162		return cutoffAtomList.size();
#	Line 124 | Line 169 | namespace OpenMD {
169		void setGlobalIndex(int id) {
170		this->globalIndex = id;
171		}
172	+
173	+	/**
174	+	* Returns the local index of this cutoffGroup
175	+	* @return the local index of this cutoffGroup
176	+	*/
177	+	int getLocalIndex() {
178	+	return localIndex_;
179	+	}
180	+
181	+	/**
182	+	* Sets the local index of this cutoffGroup
183	+	* @param index new index to be set
184	+	*/
185	+	void setLocalIndex(int index) {
186	+	localIndex_ = index;
187	+	}
188
189		private:
190
191		std::vector<Atom *>cutoffAtomList;
192		bool haveTotalMass;
193		RealType totalMass;
194	<	int globalIndex;
194	>	int globalIndex;
195	>
196	>	int localIndex_;
197	>	DataStoragePointer storage_;
198	>	SnapshotManager* snapshotMan_;
199	>	#ifdef IS_MPI
200	>	int iIndex_;
201	>	int jIndex_;
202	>	DataStoragePointer iStorage_;
203	>	DataStoragePointer jStorage_;
204	>	#endif
205	>
206		};
207		} //end namespace OpenMD
208		#endif //PRIMITIVES_CUTOFFGROUP_HPP

Comparing:
trunk/src/primitives/CutoffGroup.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/primitives/CutoffGroup.hpp (property svn:keywords), Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC

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