[ViewVC] Diff of: group/trunk/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 607 by gezelter, Tue Jul 15 14:28:54 2003 UTC

#	Line 120 \| Line 120 \| *void Molecule::moveCOM(double delta){**
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 \| *double Molecule::getCOM() {**
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	+	double aVel[3];
173	+	int i, j;
174	+
175	+
176	+	for (j=0; j<3; j++)
177	+	COMvel[j] = 0.0;
178	+
179	+	mtot = 0.0;
180	+
181	+	for (i=0; i < nAtoms; i++) {
182	+	if (myAtoms[i] != NULL) {
183	+
184	+	mass = myAtoms[i]->getMass();
185	+	mtot += mass;
186	+
187	+	myAtoms[i]->getVel(aVel);
188	+
189	+	for (j=0; j<3; j++)
190	+	COMvel[j] += aVel[j]*mass;
191	+
192	+	}
193	+	}
194	+
195	+	for (j=0; j<3; j++)
196	+	COMvel[j] /= mtot;
197	+
198	+	return mtot;
199	+
200	+	}

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