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root/group/branches/no-template-branch/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 656 by mmeineke, Tue Jul 29 16:32:37 2003 UTC

# Line 24 | Line 24
24  
25   #define FF_DUFF 0
26   #define FF_LJ   1
27 + #define FF_EAM  2
28  
28 –
29   SimSetup::SimSetup(){
30 +  
31 +  isInfoArray = 0;
32 +  nInfo = 1;
33 +  
34    stamps = new MakeStamps();
35    globals = new Globals();
36    
37 +  
38   #ifdef IS_MPI
39    strcpy( checkPointMsg, "SimSetup creation successful" );
40    MPIcheckPoint();
# Line 41 | Line 46 | SimSetup::~SimSetup(){
46    delete globals;
47   }
48  
49 + void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
50 +    info = the_info;
51 +    nInfo = theNinfo;
52 +    isInfoArray = 1;
53 +  }
54 +
55 +
56   void SimSetup::parseFile( char* fileName ){
57  
58   #ifdef IS_MPI
# Line 586 | Line 598 | void SimSetup::gatherInfo( void ){
598  
599    if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
600    else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
601 +  else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
602    else{
603      sprintf( painCave.errMsg,
604               "SimSetup Error. Unrecognized force field -> %s\n",
# Line 1032 | Line 1045 | void SimSetup::createFF( void ){
1045      the_ff = new LJFF();
1046      break;
1047  
1048 +  case FF_EAM:
1049 +    the_ff = new EAM_FF();
1050 +    break;
1051 +
1052    default:
1053      sprintf( painCave.errMsg,
1054               "SimSetup Error. Unrecognized force field in case statement.\n");

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