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root/group/trunk/OOPSE/libmdtools/Symplectic.cpp
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Comparing trunk/OOPSE/libmdtools/Symplectic.cpp (file contents):
Revision 468 by gezelter, Mon Apr 7 16:56:38 2003 UTC vs.
Revision 469 by mmeineke, Mon Apr 7 20:06:31 2003 UTC

# Line 38 | Line 38 | Symplectic::Symplectic( SimInfo* the_entry_plug, Force
38    myES = the_es;
39    isFirst = 1;
40  
41 +  std::cerr<< "calling symplectic constructor\n";
42 +
43    molecules = entry_plug->molecules;
44    nMols = entry_plug->n_mol;
45  
# Line 186 | Line 188 | void Symplectic::integrate( void ){
188  
189    int calcPot, calcStress;
190  
191 <   Thermo *tStats = new Thermo( entry_plug );
191 >  Thermo *tStats;
192 >  StatWriter*  e_out;
193 >  DumpWriter*  dump_out;
194  
195 <  StatWriter*  e_out    = new StatWriter( entry_plug );
192 <  DumpWriter*  dump_out = new DumpWriter( entry_plug );
195 >  std::cerr << "about to call new thermo\n";
196  
197 +  tStats   = new Thermo( entry_plug );
198 +  e_out    = new StatWriter( entry_plug );
199 +
200 +  std::cerr << "calling dumpWriter \n";
201 +  dump_out = new DumpWriter( entry_plug );
202 +  std::cerr << "called dumpWriter \n";
203 +
204    Atom** atoms = entry_plug->atoms;
205    DirectionalAtom* dAtom;
206    dt2 = 0.5 * dt;

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