[ViewVC] Diff of: group/branches/no-template-branch/OOPSE/libmdtools/Molecule.cpp

Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 446 by gezelter, Thu Apr 3 20:19:50 2003 UTC vs.
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

#	Line 120 \| Line 120 \| void Molecule::printMe( void ){
120		}
121		}
122
123	<	void Molecule::moveCOM(double* delta){
123	>	void Molecule::moveCOM(double delta[3]){
124		double x, y, z;
125		int i;
126
#	Line 138 \| Line 138 \| *void Molecule::moveCOM(double delta){**
138		}
139		}
140
141	<	double* Molecule::getCOM() {
141	>	void Molecule::getCOM( double COM[3] ) {
142
143		double mass, mtot;
144		int i;
#	Line 164 \| Line 164 \| *double Molecule::getCOM() {**
164		COM[1] /= mtot;
165		COM[2] /= mtot;
166
167	–	return COM;
167		}
168	+
169	+	double Molecule::getCOMvel( double COMvel[3] ) {
170	+
171	+	double mass, mtot;
172	+	int i;
173	+
174	+	COMvel[0] = 0.0;
175	+	COMvel[1] = 0.0;
176	+	COMvel[2] = 0.0;
177	+	mtot = 0.0;
178	+
179	+	for (i=0; i < nAtoms; i++) {
180	+	if (myAtoms[i] != NULL) {
181	+
182	+	mass = myAtoms[i]->getMass();
183	+	mtot += mass;
184	+	COMvel[0] += myAtoms[i]->get_vx() * mass;
185	+	COMvel[1] += myAtoms[i]->get_vy() * mass;
186	+	COMvel[2] += myAtoms[i]->get_vz() * mass;
187	+
188	+	}
189	+	}
190	+
191	+	COMvel[0] /= mtot;
192	+	COMvel[1] /= mtot;
193	+	COMvel[2] /= mtot;
194	+
195	+	return mtot;
196	+
197	+	}
198	+
199	+	void Molecule::atomicRollCall(int* molMembership) {
200	+	int i, which;
201	+
202	+	for (i=0; i < nAtoms; i++) {
203	+	if (myAtoms[i] != NULL) {
204	+	which = myAtoms[i]->getIndex();
205	+	molMembership[which] = myIndex;
206	+	}
207	+	}
208	+	}

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