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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/SimSetup.cpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/SimSetup.cpp (file contents):
Revision 270 by mmeineke, Fri Feb 14 17:08:46 2003 UTC vs.
Revision 290 by chuckv, Thu Feb 27 21:25:47 2003 UTC

# Line 4 | Line 4
4  
5   #include "SimSetup.hpp"
6   #include "parse_me.h"
7 – #include "LRI.hpp"
7   #include "Integrator.hpp"
8   #include "simError.h"
9  
# Line 82 | Line 81 | void SimSetup::createSim( void ){
81    n_components = the_globals->getNComponents();
82    strcpy( force_field, the_globals->getForceField() );
83    strcpy( ensemble, the_globals->getEnsemble() );
84 +  strcpy( simnfo->ensemble, ensemble );
85  
86 +  strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87 +  simnfo->usePBC = the_globals->getPBC();
88 +          
89 +
90 +
91    if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF();
92    else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF();
93    else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
# Line 99 | Line 104 | void SimSetup::createSim( void ){
104    strcpy( checkPointMsg, "ForceField creation successful" );
105    MPIcheckPoint();
106   #endif // is_mpi
107 +
108 +  
109  
110    // get the components and calculate the tot_nMol and indvidual n_mol
111    the_components = the_globals->getComponents();

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