| 112 |
|
#define G_THERM_INT_LAMBDA 50 |
| 113 |
|
#define G_THERM_INT_K 51 |
| 114 |
|
#define G_FORCEFIELD_VARIANT 52 |
| 115 |
< |
|
| 115 |
> |
#define G_FORCEFIELD_FILENAME 53 |
| 116 |
|
Globals::Globals(){ |
| 117 |
|
initalize(); |
| 118 |
|
} |
| 196 |
|
addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); |
| 197 |
|
addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
| 198 |
|
addHash( "forceFieldVariant", G_FORCEFIELD_VARIANT); |
| 199 |
< |
|
| 199 |
> |
addHash( "forceFieldFileName", G_FORCEFIELD_FILENAME); |
| 200 |
> |
|
| 201 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
| 202 |
|
usePBC = 1; //default periodic boundry conditions to on |
| 203 |
|
useRF = 0; |
| 254 |
|
have_thermodynamic_integration_lambda = 0; |
| 255 |
|
have_thermodynamic_integration_k = 0; |
| 256 |
|
have_forcefield_variant = 0; |
| 257 |
+ |
have_forcefield_filename = 0; |
| 258 |
|
|
| 259 |
|
} |
| 260 |
|
|
| 1737 |
|
return 0; |
| 1738 |
|
break; |
| 1739 |
|
// add more token cases here. |
| 1740 |
+ |
|
| 1741 |
+ |
case G_FORCEFIELD_FILENAME: |
| 1742 |
+ |
if( the_type == STRING ){ |
| 1743 |
+ |
strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval ); |
| 1744 |
+ |
have_forcefield_filename = 1; |
| 1745 |
+ |
return 1; |
| 1746 |
+ |
} |
| 1747 |
+ |
|
| 1748 |
+ |
the_event->err_msg = |
| 1749 |
+ |
strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); |
| 1750 |
+ |
return 0; |
| 1751 |
+ |
break; |
| 1752 |
+ |
// add more token cases here. |
| 1753 |
|
} |
| 1754 |
|
} |
| 1755 |
|
|