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

Comparing trunk/OOPSE/libmdtools/ExtendedSystem.cpp (file contents):
Revision 458 by gezelter, Fri Apr 4 19:47:19 2003 UTC vs.
Revision 471 by gezelter, Mon Apr 7 20:51:59 2003 UTC

#	Line 5 \| Line 5
5		#include "Thermo.hpp"
6		#include "ExtendedSystem.hpp"
7
8	<	ExtendedSystem::ExtendedSystem( SimInfo &info ) {
8	>	ExtendedSystem::ExtendedSystem( SimInfo* the_entry_plug ) {
9
10		// get what information we need from the SimInfo object
11
12	<	entry_plug = &info;
12	>	entry_plug = the_entry_plug;
13		nAtoms = entry_plug->n_atoms;
14		atoms = entry_plug->atoms;
15		nMols = entry_plug->n_mol;
#	Line 33 \| Line 33 \| void ExtendedSystem::NoseHooverNVT( double dt, double
33		// amuAng^2fs^-2/K
34		DirectionalAtom* dAtom;
35
36	–
36		ke_temp = ke * e_convert;
37		NkBT = (double)ndf * kB * targetTemp;
38
#	Line 41 \| Line 40 \| void ExtendedSystem::NoseHooverNVT( double dt, double
40		// qmass is set in the parameter file
41
42		zeta += dt * ( (ke_temp*2.0 - NkBT) / qmass );
43	+	std::cerr << "ke_temp = " << ke_temp << "\n";
44	+
45		zetaScale = zeta * dt;
46	+
47
48	+
49		// perform thermostat scaling on linear velocities and angular momentum
50		for(i = 0; i < nAtoms; i++){
51

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