--- trunk/OOPSE-3.0/src/io/Globals.cpp 2005/03/09 18:48:14 2100 +++ trunk/OOPSE-3.0/src/io/Globals.cpp 2005/03/10 15:10:24 2101 @@ -51,7 +51,7 @@ /* * The following section lists all of the defined tokens for the - * gloabal assignment statements. All are prefixed with a G_ to avoid + * global assignment statements. All are prefixed with a G_ to avoid * stepping on any previously defined enumerations. * * NOTE: tokens start at 1, 0 is a resrved token number @@ -113,6 +113,10 @@ Globals::Globals(){ #define G_THERM_INT_K 51 #define G_FORCEFIELD_VARIANT 52 #define G_FORCEFIELD_FILENAME 53 +#define G_THERM_INT_DIST_SPRING 54 +#define G_THERM_INT_THETA_SPRING 55 +#define G_THERM_INT_OMEGA_SPRING 56 + Globals::Globals(){ initalize(); } @@ -196,8 +200,11 @@ 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); - + addHash( "forceFieldFileName", G_FORCEFIELD_FILENAME); + addHash( "thermIntDistSpringConst", G_THERM_INT_DIST_SPRING); + addHash( "thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING); + addHash( "thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING); + strcpy( mixingRule,"standard"); //default mixing rules to standard. usePBC = 1; //default periodic boundry conditions to on useRF = 0; @@ -255,7 +262,9 @@ void Globals::initalize(){ have_thermodynamic_integration_k = 0; have_forcefield_variant = 0; have_forcefield_filename = 0; - + have_dist_spring_constant = 0; + have_theta_spring_constant = 0; + have_omega_spring_constant = 0; } int Globals::newComponent( event* the_event ){ @@ -1724,7 +1733,8 @@ int Globals::globalAssign( event* the_event ){ return 0; break; } - break; + break; + case G_FORCEFIELD_VARIANT: if( the_type == STRING ){ strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval ); @@ -1749,6 +1759,93 @@ int Globals::globalAssign( event* the_event ){ strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); return 0; break; + + case G_THERM_INT_DIST_SPRING: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + therm_int_dist_spring = the_event->evt.asmt.rhs.dval; + have_dist_spring_constant = 1; + return 1; + break; + + case INT: + therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval; + have_dist_spring_constant = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" ); + return 0; + break; + } + break; + + case G_THERM_INT_THETA_SPRING: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + therm_int_theta_spring = the_event->evt.asmt.rhs.dval; + have_theta_spring_constant = 1; + return 1; + break; + + case INT: + therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval; + have_theta_spring_constant = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" ); + return 0; + break; + } + break; + + case G_THERM_INT_OMEGA_SPRING: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + therm_int_omega_spring = the_event->evt.asmt.rhs.dval; + have_omega_spring_constant = 1; + return 1; + break; + + case INT: + therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval; + have_omega_spring_constant = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" ); + return 0; + break; + } + break; // add more token cases here. } }