--- trunk/src/io/Globals.cpp 2005/05/22 21:05:15 541 +++ trunk/src/io/Globals.cpp 2005/09/15 00:14:35 598 @@ -117,7 +117,10 @@ #define G_THERM_INT_THETA_SPRING 55 #define G_THERM_INT_OMEGA_SPRING 56 #define G_SURFACETENSION 57 -#define G_PRINTPREESURETENSOR 58 +#define G_PRINTPRESSURETENSOR 58 +#define G_COULOMBIC_CORRECTION 59 +#define G_DAMPING_ALPHA 60 +#define G_CUTOFFPOLICY 61 Globals::Globals(){ initalize(); @@ -193,8 +196,10 @@ void Globals::initalize(){ command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING)); command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING)); command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION)); - command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPREESURETENSOR)); - + command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR)); + command_table.insert(CommandMapType::value_type("coulombicCorrection", G_COULOMBIC_CORRECTION)); + command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA)); + command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY)); strcpy( mixingRule,"standard"); //default mixing rules to standard. usePBC = 1; //default periodic boundry conditions to on @@ -204,6 +209,7 @@ void Globals::initalize(){ orthoBoxTolerance = 1E-6; useSolidThermInt = 0; // default solid-state thermodynamic integration to off useLiquidThermInt = 0; // default liquid thermodynamic integration to off + dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics have_force_field = 0; have_n_components = 0; @@ -258,6 +264,9 @@ void Globals::initalize(){ have_omega_spring_constant = 0; have_surface_tension = 0; have_print_pressure_tensor = 0; + have_coulombic_correction = 0; + have_damping_alpha = 0; + have_cutoff_policy = 0; } int Globals::newComponent( event* the_event ){ @@ -1874,8 +1883,8 @@ int Globals::globalAssign( event* the_event ){ } break; - case G_PRINTPREESURETENSOR: - if( the_type == STRING ){ + case G_PRINTPRESSURETENSOR: + if( the_type == STRING ){ if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) { have_print_pressure_tensor= 1; @@ -1896,8 +1905,103 @@ int Globals::globalAssign( event* the_event ){ return 0; break; + case G_COULOMBIC_CORRECTION: + switch( the_type ){ + + case STRING: + strcpy(coulombicCorrection, the_event->evt.asmt.rhs.sval); + + for(int i = 0; coulombicCorrection[i] != '\0'; i++) + { + coulombicCorrection[i] = toupper(coulombicCorrection[i]); + } + have_coulombic_correction = 1; + return 1; + break; + + case DOUBLE: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection should be a string!\n" ); + return 0; + break; + + case INT: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection should be a string!\n" ); + return 0; + break; + + default: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection unrecognized.\n" ); + return 0; + break; + } + break; + + case G_DAMPING_ALPHA: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" ); + return 1; + break; + case DOUBLE: + dampingAlpha = the_event->evt.asmt.rhs.dval; + have_damping_alpha = 1; + return 1; + break; + + case INT: + dampingAlpha = (double)the_event->evt.asmt.rhs.dval; + have_damping_alpha = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" ); + return 0; + break; + } + break; + case G_CUTOFFPOLICY: + switch( the_type ){ + + case STRING: + strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval); + + for(int i = 0; cutoffPolicy[i] != '\0'; i++) + { + cutoffPolicy[i] = toupper(cutoffPolicy[i]); + } + have_cutoff_policy = 1; + return 1; + break; + + case DOUBLE: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" ); + return 0; + break; + + case INT: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" ); + return 0; + break; + + default: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" ); + return 0; + break; + } + break; + // add more token cases here. }