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

Comparing trunk/OOPSE/libmdtools/ExtendedSystem.cpp (file contents):
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC vs.
Revision 484 by gezelter, Wed Apr 9 13:59:35 2003 UTC

#	Line 47 \| Line 47 \| void ExtendedSystem::NoseHooverNVT( double dt, double
47
48		zetaScale = zeta * dt;
49
50	<	std::cerr << "zetaScale = " << zetaScale << "\n";
50	>	//std::cerr << "zetaScale = " << zetaScale << "\n";
51
52		// perform thermostat scaling on linear velocities and angular momentum
53		for(i = 0; i < entry_plug->n_atoms; i++){
#	Line 121 \| Line 121 \| void ExtendedSystem::NoseHooverAndersonNPT( double dt,
121
122		// determine the change in cell volume
123		scale = pow( (1.0 + dt * 3.0 * epsilonDot), (1.0 / 3.0));
124	<	std::cerr << "pmol = " << p_mol << " p_ext = " << p_ext << " scale = " << scale << "\n";
124	>	//std::cerr << "pmol = " << p_mol << " p_ext = " << p_ext << " scale = " << scale << "\n";
125
126		newBox[0] = oldBox[0] * scale;
127		newBox[1] = oldBox[1] * scale;
#	Line 141 \| Line 141 \| void ExtendedSystem::NoseHooverAndersonNPT( double dt,
141		zeta += dt * ( (ke_temp*2.0 - NkBT) / qmass );
142		zetaScale = zeta * dt;
143
144	<	std::cerr << "zetaScale = " << zetaScale << " epsilonScale = " << epsilonScale << "\n";
144	>	//std::cerr << "zetaScale = " << zetaScale << " epsilonScale = " << epsilonScale << "\n";
145
146		// apply barostating and thermostating to velocities and angular momenta
147		for(i = 0; i < entry_plug->n_atoms; i++){

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