| 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 |
|
|
| 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 |
| 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 |
|
|
| 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 |
|
|
