[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Thermo.cpp

Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 468 by gezelter, Mon Apr 7 16:56:38 2003 UTC vs.
Revision 475 by gezelter, Tue Apr 8 12:44:18 2003 UTC

#	Line 140 \| Line 140 \| double Thermo::getPressure(){
140		// Paci, E. and Marchi, M. J.Phys.Chem. 1996, 100, 4314-4322
141
142		const double convert = 4.184e-4;
143	<	double mtot;
143	>	double molmass;
144		double vcom[3];
145		double p_local, p_sum, p_mol, virial;
146		double theBox[3];
#	Line 154 \| Line 154 \| double Thermo::getPressure(){
154
155		// use velocities of molecular centers of mass and molecular masses:
156		p_local = 0.0;
157	+
158		for (i=0; i < nMols; i++) {
159	<	molecules[i].getCOMvel(mtot, vcom);
160	<	p_local += mtot* (vcom[0]vcom[0] + vcom[1]vcom[1] + vcom[2]*vcom[2]);
159	>	molmass = molecules[i].getCOMvel(vcom);
160	>	p_local += (vcom[0]vcom[0] + vcom[1]vcom[1] + vcom[2]vcom[2]) molmass;
161		}
162
163		// Get total for entire system from MPI.

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