ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE_old/src/mdtools/libmdCode/SimSetup.cpp
(Generate patch)

Comparing trunk/OOPSE_old/src/mdtools/libmdCode/SimSetup.cpp (file contents):
Revision 271 by mmeineke, Fri Feb 14 21:53:47 2003 UTC vs.
Revision 290 by chuckv, Thu Feb 27 21:25:47 2003 UTC

# Line 81 | 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 105 | void SimSetup::createSim( void ){
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();
112    components_nmol = new int[n_components];

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines