--- trunk/src/io/Globals.cpp 2005/05/22 21:05:15 541 +++ trunk/src/io/Globals.cpp 2005/09/16 23:04:47 609 @@ -83,41 +83,44 @@ #define G_THERMALTIME 21 #define G_USEPBC 22 #define G_MIXINGRULE 23 -#define G_USERF 24 -#define G_TARGETPRESSURE 25 -#define G_TAUTHERMOSTAT 26 -#define G_TAUBAROSTAT 27 -#define G_ZCONSTIME 28 -#define G_NZCONSTRAINTS 29 -#define G_ZCONSTOL 30 -#define G_ZCONSFORCEPOLICY 31 -#define G_SEED 32 -#define G_RESETTIME 33 -#define G_USEINITTIME 34 -#define G_USEINIT_XS_STATE 35 -#define G_ORTHOBOXTOLERANCE 36 -#define G_MINIMIZER 37 -#define G_MIN_MAXITER 38 -#define G_MIN_WRITEFRQ 39 -#define G_MIN_STEPSIZE 40 -#define G_MIN_FTOL 41 -#define G_MIN_GTOL 42 -#define G_MIN_LSTOL 43 -#define G_MIN_LSMAXITER 44 -#define G_ZCONSGAP 45 -#define G_ZCONSFIXTIME 46 -#define G_ZCONSUSINGSMD 47 -#define G_USE_SOLID_THERM_INT 48 -#define G_USE_LIQUID_THERM_INT 49 -#define G_THERM_INT_LAMBDA 50 -#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 -#define G_SURFACETENSION 57 -#define G_PRINTPREESURETENSOR 58 +#define G_TARGETPRESSURE 24 +#define G_TAUTHERMOSTAT 25 +#define G_TAUBAROSTAT 26 +#define G_ZCONSTIME 27 +#define G_NZCONSTRAINTS 28 +#define G_ZCONSTOL 29 +#define G_ZCONSFORCEPOLICY 30 +#define G_SEED 31 +#define G_RESETTIME 32 +#define G_USEINITTIME 33 +#define G_USEINIT_XS_STATE 34 +#define G_ORTHOBOXTOLERANCE 35 +#define G_MINIMIZER 36 +#define G_MIN_MAXITER 37 +#define G_MIN_WRITEFRQ 38 +#define G_MIN_STEPSIZE 39 +#define G_MIN_FTOL 40 +#define G_MIN_GTOL 41 +#define G_MIN_LSTOL 42 +#define G_MIN_LSMAXITER 43 +#define G_ZCONSGAP 44 +#define G_ZCONSFIXTIME 45 +#define G_ZCONSUSINGSMD 46 +#define G_USE_SOLID_THERM_INT 47 +#define G_USE_LIQUID_THERM_INT 48 +#define G_THERM_INT_LAMBDA 49 +#define G_THERM_INT_K 50 +#define G_FORCEFIELD_VARIANT 51 +#define G_FORCEFIELD_FILENAME 52 +#define G_THERM_INT_DIST_SPRING 53 +#define G_THERM_INT_THETA_SPRING 54 +#define G_THERM_INT_OMEGA_SPRING 55 +#define G_SURFACETENSION 56 +#define G_PRINTPRESSURETENSOR 57 +#define G_ELECTRO_SUM_METHOD 58 +#define G_DAMPING_ALPHA 59 +#define G_CUTOFFPOLICY 60 +#define G_COMPRESSDUMPFILE 61 Globals::Globals(){ initalize(); @@ -160,7 +163,6 @@ void Globals::initalize(){ command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME)); command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE)); command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC)); - command_table.insert(CommandMapType::value_type("useReactionField", G_USERF)); command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE)); command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT)); command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT)); @@ -193,17 +195,21 @@ 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("electrostaticSummationMethod", G_ELECTRO_SUM_METHOD)); + command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA)); + command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY)); + command_table.insert(CommandMapType::value_type("compressDumpFile", G_COMPRESSDUMPFILE)); - strcpy( mixingRule,"standard"); //default mixing rules to standard. usePBC = 1; //default periodic boundry conditions to on - useRF = 0; useInitTime = 0; // default to pull init time from the init file useInitXSstate = 0; // default to pull the extended state from the init file 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 + compressDumpFile = 0; // default compressDumpFile set to off have_force_field = 0; have_n_components = 0; @@ -258,6 +264,10 @@ void Globals::initalize(){ have_omega_spring_constant = 0; have_surface_tension = 0; have_print_pressure_tensor = 0; + have_electro_sum_method = 0; + have_damping_alpha = 0; + have_cutoff_policy = 0; + have_compress_dumpfile = 0; } int Globals::newComponent( event* the_event ){ @@ -1088,24 +1098,6 @@ int Globals::globalAssign( event* the_event ){ return 0; break; - case G_USERF: - if( the_type == STRING ){ - - if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; - else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; - else{ - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); - return 0; - } - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); - return 0; - break; - case G_TARGETPRESSURE: switch( the_type ){ @@ -1874,8 +1866,8 @@ 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; @@ -1895,9 +1887,127 @@ int Globals::globalAssign( event* the_event ){ strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" ); return 0; break; + + case G_COMPRESSDUMPFILE: + if( the_type == STRING ){ + + if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) { + have_compress_dumpfile = 1; + compressDumpFile = 1; + } else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) { + have_compress_dumpfile= 1; + compressDumpFile = 0; + } else{ + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tcompressDumpFile was not \"true\" or \"false\".\n" ); + return 0; + } + return 1; + } + + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\tcompressDumpFile was not \"true\" or \"false\".\n" ); + return 0; + break; + + + case G_ELECTRO_SUM_METHOD: + switch( the_type ){ + + case STRING: + strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval); + for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++) + { + electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]); + } + have_electro_sum_method = 1; + return 1; + break; + + case DOUBLE: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" ); + return 0; + break; + + case INT: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" ); + return 0; + break; + + default: + the_event->err_msg = + strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod 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. }