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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1209 by chrisfen, Tue Jun 1 14:21:06 2004 UTC vs.
Revision 1210 by chrisfen, Tue Jun 1 14:27:28 2004 UTC

# Line 66 | Line 66
66   #define G_ZCONSGAP          45
67   #define G_ZCONSFIXTIME      46
68   #define G_ZCONSUSINGSMD     47
69 < #define G_USE_THERM_INT     48
70 < #define G_THERM_INT_LAMBDA  49
71 < #define G_THERM_INT_K       50
69 > #define G_USE_SOLID_THERM_INT     48
70 > #define G_USE_LIQUID_THERM_INT    49
71 > #define G_THERM_INT_LAMBDA  50
72 > #define G_THERM_INT_K       51
73  
74   Globals::Globals(){
75    
# Line 132 | Line 133 | Globals::Globals(){
133    addHash( "zconsFixtime",                         G_ZCONSFIXTIME);
134    addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD);
135    addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT);
136 +  addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT);
137    addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
138    addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
139  
# Line 142 | Line 144 | Globals::Globals(){
144    useInitXSstate = 0; // default to pull the extended state from the init file
145    orthoBoxTolerance = 1E-6;
146    useSolidThermInt = 0; // default solid-state thermodynamic integration to off
147 +  useLiquidThermInt = 0; // default liquid thermodynamic integration to off
148  
149    have_force_field =  0;
150    have_n_components = 0;
# Line 1598 | Line 1601 | int Globals::globalAssign( event* the_event ){
1601        return 0;
1602        break;
1603  
1604 +    case G_USE_LIQUID_THERM_INT:
1605 +      if( the_type == STRING ){
1606 +        
1607 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1608 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1609 +        else{
1610 +          the_event->err_msg =
1611 +            strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
1612 +          return 0;
1613 +        }
1614 +        return 1;
1615 +      }
1616 +      
1617 +      the_event->err_msg =
1618 +        strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
1619 +      return 0;
1620 +      break;
1621 +
1622      case G_THERM_INT_LAMBDA:
1623        switch( the_type ){
1624          

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