| 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 |  |  |