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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1181 by chrisfen, Thu May 20 20:27:26 2004 UTC vs.
Revision 1260 by gezelter, Fri Jun 11 14:13:54 2004 UTC

# Line 66 | Line 66
66   #define G_ZCONSGAP          45
67   #define G_ZCONSFIXTIME      46
68   #define G_ZCONSUSINGSMD     47
69 < #define G_THERM_INT_LAMBDA  48
70 < #define G_THERM_INT_K       49
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 > #define G_FORCEFIELD_VARIANT 52
74  
75   Globals::Globals(){
76    
# Line 119 | Line 122 | Globals::Globals(){
122    addHash( "useInitialTime",                       G_USEINITTIME);
123    addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
124    addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
125 <  addHash( "minimizer", G_MINIMIZER);
126 <  addHash( "minMaxIter", G_MIN_MAXITER);
127 <  addHash( "minWriteFrq", G_MIN_WRITEFRQ);
128 <  addHash( "minStepSize", G_MIN_STEPSIZE);
129 <  addHash( "minFTol", G_MIN_FTOL);
130 <  addHash( "minGTol", G_MIN_GTOL);
131 <  addHash( "minLSTol", G_MIN_LSTOL);
132 <  addHash( "minLSMaxIter", G_MIN_LSMAXITER);
133 <  addHash( "zconsGap", G_ZCONSGAP);
134 <  addHash( "zconsFixtime", G_ZCONSFIXTIME);
135 <  addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
136 <  addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA);
137 <  addHash( "thermodynamicIntegrationK", G_THERM_INT_K);
125 >  addHash( "minimizer",                            G_MINIMIZER);
126 >  addHash( "minMaxIter",                           G_MIN_MAXITER);
127 >  addHash( "minWriteFrq",                          G_MIN_WRITEFRQ);
128 >  addHash( "minStepSize",                          G_MIN_STEPSIZE);
129 >  addHash( "minFTol",                              G_MIN_FTOL);
130 >  addHash( "minGTol",                              G_MIN_GTOL);
131 >  addHash( "minLSTol",                             G_MIN_LSTOL);
132 >  addHash( "minLSMaxIter",                         G_MIN_LSMAXITER);
133 >  addHash( "zconsGap",                             G_ZCONSGAP);
134 >  addHash( "zconsFixtime",                         G_ZCONSFIXTIME);
135 >  addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD);
136 >  addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT);
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 139 | Line 145 | Globals::Globals(){
145    useInitTime = 0; // default to pull init time from the init file
146    useInitXSstate = 0; // default to pull the extended state from the init file
147    orthoBoxTolerance = 1E-6;
148 +  useSolidThermInt = 0; // default solid-state thermodynamic integration to off
149 +  useLiquidThermInt = 0; // default liquid thermodynamic integration to off
150  
151    have_force_field =  0;
152    have_n_components = 0;
# Line 184 | Line 192 | Globals::Globals(){
192    have_minimizer_gtol = 0;
193    have_minimizer_ls_tol = 0;
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 1351 | 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 1575 | Line 1586 | int Globals::globalAssign( event* the_event ){
1586        }
1587        break;
1588  
1589 +    case G_USE_SOLID_THERM_INT:
1590 +      if( the_type == STRING ){
1591 +        
1592 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1593 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1594 +        else{
1595 +          the_event->err_msg =
1596 +            strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" );
1597 +          return 0;
1598 +        }
1599 +        return 1;
1600 +      }
1601 +      
1602 +      the_event->err_msg =
1603 +        strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" );
1604 +      return 0;
1605 +      break;
1606 +
1607 +    case G_USE_LIQUID_THERM_INT:
1608 +      if( the_type == STRING ){
1609 +        
1610 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1611 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1612 +        else{
1613 +          the_event->err_msg =
1614 +            strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
1615 +          return 0;
1616 +        }
1617 +        return 1;
1618 +      }
1619 +      
1620 +      the_event->err_msg =
1621 +        strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
1622 +      return 0;
1623 +      break;
1624 +
1625      case G_THERM_INT_LAMBDA:
1626        switch( the_type ){
1627          
# Line 1632 | 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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