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_THERM_INT 48 |
70 |
> |
#define G_THERM_INT_LAMBDA 49 |
71 |
> |
#define G_THERM_INT_K 50 |
72 |
|
|
73 |
|
Globals::Globals(){ |
74 |
|
|
131 |
|
addHash( "zconsGap", G_ZCONSGAP); |
132 |
|
addHash( "zconsFixtime", G_ZCONSFIXTIME); |
133 |
|
addHash( "zconsUsingSMD", G_ZCONSUSINGSMD); |
134 |
+ |
addHash( "useThermInt", G_USE_THERM_INT); |
135 |
|
addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); |
136 |
< |
addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
136 |
> |
addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
137 |
|
|
138 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
139 |
|
usePBC = 1; //default periodic boundry conditions to on |
141 |
|
useInitTime = 0; // default to pull init time from the init file |
142 |
|
useInitXSstate = 0; // default to pull the extended state from the init file |
143 |
|
orthoBoxTolerance = 1E-6; |
144 |
+ |
useThermInt = 0; // default thermodynamic integration to off |
145 |
|
|
146 |
|
have_force_field = 0; |
147 |
|
have_n_components = 0; |
187 |
|
have_minimizer_gtol = 0; |
188 |
|
have_minimizer_ls_tol = 0; |
189 |
|
have_minimizer_ls_maxiteration = 0; |
190 |
+ |
have_thermodynamic_integration_lambda = 0; |
191 |
+ |
have_thermodynamic_integration_k = 0; |
192 |
|
|
193 |
|
} |
194 |
|
|
1580 |
|
} |
1581 |
|
break; |
1582 |
|
|
1583 |
+ |
case G_USE_THERM_INT: |
1584 |
+ |
if( the_type == STRING ){ |
1585 |
+ |
|
1586 |
+ |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useThermInt = 1; |
1587 |
+ |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useThermInt = 0; |
1588 |
+ |
else{ |
1589 |
+ |
the_event->err_msg = |
1590 |
+ |
strdup( "Global error. useThermInt was not \"true\" or \"false\".\n" ); |
1591 |
+ |
return 0; |
1592 |
+ |
} |
1593 |
+ |
return 1; |
1594 |
+ |
} |
1595 |
+ |
|
1596 |
+ |
the_event->err_msg = |
1597 |
+ |
strdup( "Global error. useThermInt was not \"true\" or \"false\".\n" ); |
1598 |
+ |
return 0; |
1599 |
+ |
break; |
1600 |
+ |
|
1601 |
|
case G_THERM_INT_LAMBDA: |
1602 |
|
switch( the_type ){ |
1603 |
|
|