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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1210 by chrisfen, Tue Jun 1 14:27:28 2004 UTC vs.
Revision 1260 by gezelter, Fri Jun 11 14:13:54 2004 UTC

# Line 70 | Line 70
70   #define G_USE_LIQUID_THERM_INT    49
71   #define G_THERM_INT_LAMBDA  50
72   #define G_THERM_INT_K       51
73 + #define G_FORCEFIELD_VARIANT 52
74  
75   Globals::Globals(){
76    
# Line 136 | Line 137 | Globals::Globals(){
137    addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT);
138    addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
139    addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
140 +  addHash( "forceFieldVariant",                    G_FORCEFIELD_VARIANT);
141  
142    strcpy( mixingRule,"standard");  //default mixing rules to standard.
143    usePBC = 1; //default  periodic boundry conditions to on
# Line 192 | Line 194 | Globals::Globals(){
194    have_minimizer_ls_maxiteration = 0;
195    have_thermodynamic_integration_lambda = 0;
196    have_thermodynamic_integration_k = 0;
197 +  have_forcefield_variant = 0;
198  
199   }
200  
# Line 1359 | Line 1362 | int Globals::globalAssign( event* the_event ){
1362          break;
1363          
1364        case DOUBLE:
1365 <        minimizer_maxiteration = the_event->evt.asmt.rhs.dval;
1365 >        minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1366          have_minimizer_maxiteration = 1;
1367          return 1;
1368          break;
# Line 1676 | Line 1679 | int Globals::globalAssign( event* the_event ){
1679          break;
1680        }
1681        break;      
1682 <      // add more token cases here.
1683 <
1682 >    case G_FORCEFIELD_VARIANT:
1683 >      if( the_type == STRING ){
1684 >        strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1685 >        have_forcefield_variant = 1;
1686 >        return 1;
1687 >      }
1688 >      
1689 >      the_event->err_msg =
1690 >        strdup( "Global error. forceFieldVariant was not a string assignment.\n" );
1691 >      return 0;
1692 >      break;      
1693 >      // add more token cases here.      
1694      }
1695    }
1696    

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