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

Comparing trunk/OOPSE/libmdtools/ExtendedSystem.cpp (file contents):
Revision 476 by gezelter, Tue Apr 8 12:50:18 2003 UTC vs.
Revision 477 by gezelter, Tue Apr 8 14:34:30 2003 UTC

#	Line 93 \| Line 93 \| void ExtendedSystem::NoseHooverAndersonNPT( double dt,
93		atoms = entry_plug->atoms;
94
95		p_ext = targetPressure * p_units;
96	<	p_mol = p_int;
96	>	p_mol = p_int * p_units;
97
98		entry_plug->getBox(oldBox);
99		volume = oldBox[0]oldBox[1]oldBox[2];
#	Line 106 \| Line 106 \| void ExtendedSystem::NoseHooverAndersonNPT( double dt,
106		epsilonDot += dt * ((p_mol - p_ext) * volume /
107		(tauRelaxtauRelax kB * targetTemp) );
108
109	–
110	–	std::cerr << "dt = " << dt << " tauRelax = " << tauRelax << " kB = " << kB << "targetTemp = " << targetTemp << "\n";
111	–
109		// determine the change in cell volume
110		scale = pow( (1.0 + dt * 3.0 * epsilonDot), (1.0 / 3.0));
111
115	–	std::cerr << "p_mol = " << p_mol << " p_ext = " << p_ext << " scale = " << scale << "\n";
116	–
117	–
112		newBox[0] = oldBox[0] * scale;
113		newBox[1] = oldBox[1] * scale;
114		newBox[2] = oldBox[2] * scale;
#	Line 133 \| Line 127 \| void ExtendedSystem::NoseHooverAndersonNPT( double dt,
127		zeta += dt * ( (ke_temp*2.0 - NkBT) / qmass );
128		zetaScale = zeta * dt;
129
130	<	std::cerr << "zetaScale = " << zetaScale << "epsilonScale = " << epsilonScale << "\n";
130	>	std::cerr << "zetaScale = " << zetaScale << " epsilonScale = " << epsilonScale << "\n";
131
132		// apply barostating and thermostating to velocities and angular momenta
133		for(i = 0; i < entry_plug->n_atoms; i++){

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines