--- trunk/OOPSE-2.0/src/io/Globals.cpp 2005/01/12 22:41:40 1930 +++ trunk/OOPSE-2.0/src/io/Globals.cpp 2005/01/25 17:45:23 1957 @@ -112,7 +112,7 @@ #define G_THERM_INT_LAMBDA 50 #define G_THERM_INT_K 51 #define G_FORCEFIELD_VARIANT 52 - +#define G_FORCEFIELD_FILENAME 53 Globals::Globals(){ initalize(); } @@ -196,7 +196,8 @@ void Globals::initalize(){ addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); addHash( "thermodynamicIntegrationK", G_THERM_INT_K); addHash( "forceFieldVariant", G_FORCEFIELD_VARIANT); - + addHash( "forceFieldFileName", G_FORCEFIELD_FILENAME); + strcpy( mixingRule,"standard"); //default mixing rules to standard. usePBC = 1; //default periodic boundry conditions to on useRF = 0; @@ -253,6 +254,7 @@ void Globals::initalize(){ have_thermodynamic_integration_lambda = 0; have_thermodynamic_integration_k = 0; have_forcefield_variant = 0; + have_forcefield_filename = 0; } @@ -1735,6 +1737,19 @@ int Globals::globalAssign( event* the_event ){ return 0; break; // add more token cases here. + + case G_FORCEFIELD_FILENAME: + if( the_type == STRING ){ + strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval ); + have_forcefield_filename = 1; + return 1; + } + + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); + return 0; + break; + // add more token cases here. } }