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root/group/trunk/OOPSE/libmdtools/ExtendedSystem.cpp
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Comparing trunk/OOPSE/libmdtools/ExtendedSystem.cpp (file contents):
Revision 458 by gezelter, Fri Apr 4 19:47:19 2003 UTC vs.
Revision 468 by gezelter, Mon Apr 7 16:56:38 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                                          // amu*Ang^2*fs^-2/K
34    DirectionalAtom* dAtom;    
35  
36 –
36    ke_temp = ke * e_convert;
37    NkBT = (double)ndf * kB * targetTemp;
38  

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