| 1 | < | /* | 
| 1 | > | /* | 
| 2 |  | * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. | 
| 3 |  | * | 
| 4 |  | * The University of Notre Dame grants you ("Licensee") a | 
| 51 |  |  | 
| 52 |  | /* | 
| 53 |  | * The following section lists all of the defined tokens for the | 
| 54 | < | * gloabal assignment statements. All are prefixed with a G_ to avoid | 
| 54 | > | * global assignment statements. All are prefixed with a G_ to avoid | 
| 55 |  | * stepping on any previously defined enumerations. | 
| 56 |  | * | 
| 57 |  | * NOTE: tokens start at 1, 0 is a resrved token number | 
| 83 |  | #define G_THERMALTIME       21 | 
| 84 |  | #define G_USEPBC            22 | 
| 85 |  | #define G_MIXINGRULE        23 | 
| 86 | < | #define G_USERF             24 | 
| 87 | < | #define G_TARGETPRESSURE    25 | 
| 88 | < | #define G_TAUTHERMOSTAT     26 | 
| 89 | < | #define G_TAUBAROSTAT       27 | 
| 90 | < | #define G_ZCONSTIME         28 | 
| 91 | < | #define G_NZCONSTRAINTS     29 | 
| 92 | < | #define G_ZCONSTOL          30 | 
| 93 | < | #define G_ZCONSFORCEPOLICY  31 | 
| 94 | < | #define G_SEED              32 | 
| 95 | < | #define G_RESETTIME         33 | 
| 96 | < | #define G_USEINITTIME       34 | 
| 97 | < | #define G_USEINIT_XS_STATE  35 | 
| 98 | < | #define G_ORTHOBOXTOLERANCE 36 | 
| 99 | < | #define G_MINIMIZER         37 | 
| 100 | < | #define G_MIN_MAXITER       38 | 
| 101 | < | #define G_MIN_WRITEFRQ      39 | 
| 102 | < | #define G_MIN_STEPSIZE      40 | 
| 103 | < | #define G_MIN_FTOL          41 | 
| 104 | < | #define G_MIN_GTOL          42 | 
| 105 | < | #define G_MIN_LSTOL         43 | 
| 106 | < | #define G_MIN_LSMAXITER     44 | 
| 107 | < | #define G_ZCONSGAP          45 | 
| 108 | < | #define G_ZCONSFIXTIME      46 | 
| 109 | < | #define G_ZCONSUSINGSMD     47 | 
| 110 | < | #define G_USE_SOLID_THERM_INT     48 | 
| 111 | < | #define G_USE_LIQUID_THERM_INT    49 | 
| 112 | < | #define G_THERM_INT_LAMBDA  50 | 
| 113 | < | #define G_THERM_INT_K       51 | 
| 114 | < | #define G_FORCEFIELD_VARIANT 52 | 
| 115 | < | #define G_FORCEFIELD_FILENAME 53 | 
| 86 | > | #define G_TARGETPRESSURE    24 | 
| 87 | > | #define G_TAUTHERMOSTAT     25 | 
| 88 | > | #define G_TAUBAROSTAT       26 | 
| 89 | > | #define G_ZCONSTIME         27 | 
| 90 | > | #define G_NZCONSTRAINTS     28 | 
| 91 | > | #define G_ZCONSTOL          29 | 
| 92 | > | #define G_ZCONSFORCEPOLICY  30 | 
| 93 | > | #define G_SEED              31 | 
| 94 | > | #define G_RESETTIME         32 | 
| 95 | > | #define G_USEINITTIME       33 | 
| 96 | > | #define G_USEINIT_XS_STATE  34 | 
| 97 | > | #define G_ORTHOBOXTOLERANCE 35 | 
| 98 | > | #define G_MINIMIZER         36 | 
| 99 | > | #define G_MIN_MAXITER       37 | 
| 100 | > | #define G_MIN_WRITEFRQ      38 | 
| 101 | > | #define G_MIN_STEPSIZE      39 | 
| 102 | > | #define G_MIN_FTOL          40 | 
| 103 | > | #define G_MIN_GTOL          41 | 
| 104 | > | #define G_MIN_LSTOL         42 | 
| 105 | > | #define G_MIN_LSMAXITER     43 | 
| 106 | > | #define G_ZCONSGAP          44 | 
| 107 | > | #define G_ZCONSFIXTIME      45 | 
| 108 | > | #define G_ZCONSUSINGSMD     46 | 
| 109 | > | #define G_USE_SOLID_THERM_INT    47 | 
| 110 | > | #define G_USE_LIQUID_THERM_INT   48 | 
| 111 | > | #define G_THERM_INT_LAMBDA  49 | 
| 112 | > | #define G_THERM_INT_K       50 | 
| 113 | > | #define G_FORCEFIELD_VARIANT     51 | 
| 114 | > | #define G_FORCEFIELD_FILENAME    52 | 
| 115 | > | #define G_THERM_INT_DIST_SPRING  53 | 
| 116 | > | #define G_THERM_INT_THETA_SPRING 54 | 
| 117 | > | #define G_THERM_INT_OMEGA_SPRING 55 | 
| 118 | > | #define G_SURFACETENSION    56 | 
| 119 | > | #define G_PRINTPRESSURETENSOR    57 | 
| 120 | > | #define G_ELECTRO_SUM_METHOD     58 | 
| 121 | > | #define G_DAMPING_ALPHA     59 | 
| 122 | > | #define G_CUTOFFPOLICY      60 | 
| 123 | > |  | 
| 124 |  | Globals::Globals(){ | 
| 125 |  | initalize(); | 
| 126 |  | } | 
| 127 |  |  | 
| 128 |  | Globals::~Globals(){ | 
| 129 |  | int i; | 
| 122 | – |  | 
| 123 | – | for( i=0; i<hash_size; i++ ){ | 
| 124 | – | if( command_table[i] != NULL ) delete command_table[i]; | 
| 125 | – | } | 
| 126 | – | delete[] command_table; | 
| 127 | – |  | 
| 130 |  | if( components != NULL ){ | 
| 131 |  | for( i=0; i<n_components; i++ ) delete components[i]; | 
| 132 |  | delete[] components; | 
| 136 |  | void Globals::initalize(){ | 
| 137 |  | int i; | 
| 138 |  |  | 
| 137 | – | hash_size = 23; | 
| 138 | – | hash_shift = 4; | 
| 139 | – |  | 
| 139 |  | components = NULL; | 
| 140 |  |  | 
| 141 | < | command_table = new LinkedCommand*[hash_size]; | 
| 142 | < | for( i=0; i<hash_size; i++ ) command_table[i] = NULL; | 
| 143 | < |  | 
| 144 | < | addHash( "forceField",    G_FORCEFIELD ); | 
| 145 | < | addHash( "nComponents",   G_NCOMPONENTS ); | 
| 146 | < | addHash( "targetTemp",    G_TARGETTEMP ); | 
| 147 | < | addHash( "ensemble",      G_ENSEMBLE ); | 
| 148 | < |  | 
| 149 | < | addHash( "dt",            G_DT ); | 
| 150 | < | addHash( "runTime",       G_RUNTIME ); | 
| 151 | < |  | 
| 152 | < | addHash( "initialConfig", G_INITIALCONFIG ); | 
| 153 | < | addHash( "finalConfig",   G_FINALCONFIG ); | 
| 154 | < | addHash( "nMol",          G_NMOL ); | 
| 155 | < | addHash( "density",       G_DENSITY ); | 
| 156 | < | addHash( "box",           G_BOX ); | 
| 157 | < | addHash( "boxX",          G_BOXX ); | 
| 158 | < | addHash( "boxY",          G_BOXY ); | 
| 159 | < | addHash( "boxZ",          G_BOXZ ); | 
| 160 | < | addHash( "sampleTime",    G_SAMPLETIME ); | 
| 161 | < | addHash( "resetTime",     G_RESETTIME ); | 
| 162 | < | addHash( "statusTime",    G_STATUSTIME ); | 
| 163 | < | addHash( "cutoffRadius",  G_RCUT ); | 
| 164 | < | addHash( "switchingRadius",  G_RSW ); | 
| 165 | < | addHash( "dielectric",    G_DIELECTRIC ); | 
| 166 | < | addHash( "tempSet",       G_TEMPSET ); | 
| 167 | < | addHash( "thermalTime",   G_THERMALTIME ); | 
| 168 | < | addHash( "mixingRule",    G_MIXINGRULE); | 
| 169 | < | addHash( "usePeriodicBoundaryConditions",        G_USEPBC); | 
| 170 | < | addHash( "useReactionField",                     G_USERF ); | 
| 171 | < | addHash( "targetPressure",                       G_TARGETPRESSURE); | 
| 172 | < | addHash( "tauThermostat",                        G_TAUTHERMOSTAT); | 
| 173 | < | addHash( "tauBarostat",                          G_TAUBAROSTAT); | 
| 174 | < | addHash( "zconsTime",                            G_ZCONSTIME); | 
| 175 | < | addHash( "nZconstraints",                        G_NZCONSTRAINTS); | 
| 176 | < | addHash( "zconsTol",                             G_ZCONSTOL); | 
| 177 | < | addHash( "zconsForcePolicy",                     G_ZCONSFORCEPOLICY); | 
| 178 | < | addHash( "seed",                                 G_SEED); | 
| 179 | < | addHash( "useInitialTime",                       G_USEINITTIME); | 
| 180 | < | addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE); | 
| 181 | < | addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE); | 
| 182 | < | addHash( "minimizer",                            G_MINIMIZER); | 
| 183 | < | addHash( "minimizerMaxIter",                     G_MIN_MAXITER); | 
| 184 | < | addHash( "minimizerWriteFrq",                    G_MIN_WRITEFRQ); | 
| 185 | < | addHash( "minimizerStepSize",                    G_MIN_STEPSIZE); | 
| 186 | < | addHash( "minimizerFTol",                        G_MIN_FTOL); | 
| 187 | < | addHash( "minimizerGTol",                        G_MIN_GTOL); | 
| 188 | < | addHash( "minimizerLSTol",                       G_MIN_LSTOL); | 
| 189 | < | addHash( "minimizerLSMaxIter",                   G_MIN_LSMAXITER); | 
| 190 | < | addHash( "zconsGap",                             G_ZCONSGAP); | 
| 191 | < | addHash( "zconsFixtime",                         G_ZCONSFIXTIME); | 
| 192 | < | addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD); | 
| 193 | < | addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT); | 
| 194 | < | addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT); | 
| 195 | < | addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA); | 
| 196 | < | addHash( "thermodynamicIntegrationK",            G_THERM_INT_K); | 
| 197 | < | addHash( "forceFieldVariant",                    G_FORCEFIELD_VARIANT); | 
| 198 | < | addHash( "forceFieldFileName",                    G_FORCEFIELD_FILENAME); | 
| 199 | < |  | 
| 141 | > | command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD)); | 
| 142 | > | command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS)); | 
| 143 | > | command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP)); | 
| 144 | > | command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE)); | 
| 145 | > | command_table.insert(CommandMapType::value_type("dt", G_DT)); | 
| 146 | > | command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME)); | 
| 147 | > | command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG)); | 
| 148 | > | command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG)); | 
| 149 | > | command_table.insert(CommandMapType::value_type("nMol", G_NMOL)); | 
| 150 | > | command_table.insert(CommandMapType::value_type("density", G_DENSITY)); | 
| 151 | > | command_table.insert(CommandMapType::value_type("box", G_BOX)); | 
| 152 | > | command_table.insert(CommandMapType::value_type("boxX", G_BOXX)); | 
| 153 | > | command_table.insert(CommandMapType::value_type("boxY", G_BOXY)); | 
| 154 | > | command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ)); | 
| 155 | > | command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME)); | 
| 156 | > | command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME)); | 
| 157 | > | command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME)); | 
| 158 | > | command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT)); | 
| 159 | > | command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW)); | 
| 160 | > | command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC)); | 
| 161 | > | command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET)); | 
| 162 | > | command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME)); | 
| 163 | > | command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE)); | 
| 164 | > | command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC)); | 
| 165 | > | command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE)); | 
| 166 | > | command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT)); | 
| 167 | > | command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT)); | 
| 168 | > | command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME)); | 
| 169 | > | command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS)); | 
| 170 | > | command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL)); | 
| 171 | > | command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY)); | 
| 172 | > | command_table.insert(CommandMapType::value_type("seed", G_SEED)); | 
| 173 | > | command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME)); | 
| 174 | > | command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE)); | 
| 175 | > | command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE)); | 
| 176 | > | command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER)); | 
| 177 | > | command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER)); | 
| 178 | > | command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ)); | 
| 179 | > | command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE)); | 
| 180 | > | command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL)); | 
| 181 | > | command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL)); | 
| 182 | > | command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL)); | 
| 183 | > | command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER)); | 
| 184 | > | command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP)); | 
| 185 | > | command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME)); | 
| 186 | > | command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD)); | 
| 187 | > | command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT)); | 
| 188 | > | command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT)); | 
| 189 | > | command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA)); | 
| 190 | > | command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K)); | 
| 191 | > | command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT)); | 
| 192 | > | command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME)); | 
| 193 | > | command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING)); | 
| 194 | > | command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING)); | 
| 195 | > | command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING)); | 
| 196 | > | command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION)); | 
| 197 | > | command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR)); | 
| 198 | > | command_table.insert(CommandMapType::value_type("electrostaticSummationMethod", G_ELECTRO_SUM_METHOD)); | 
| 199 | > | command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA)); | 
| 200 | > | command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY)); | 
| 201 | > |  | 
| 202 |  | strcpy( mixingRule,"standard");  //default mixing rules to standard. | 
| 203 |  | usePBC = 1; //default  periodic boundry conditions to on | 
| 203 | – | useRF  = 0; | 
| 204 |  | useInitTime = 0; // default to pull init time from the init file | 
| 205 |  | useInitXSstate = 0; // default to pull the extended state from the init file | 
| 206 |  | orthoBoxTolerance = 1E-6; | 
| 207 |  | useSolidThermInt = 0; // default solid-state thermodynamic integration to off | 
| 208 |  | useLiquidThermInt = 0; // default liquid thermodynamic integration to off | 
| 209 | + | dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics | 
| 210 |  |  | 
| 211 |  | have_force_field =  0; | 
| 212 |  | have_n_components = 0; | 
| 256 |  | have_thermodynamic_integration_k = 0; | 
| 257 |  | have_forcefield_variant = 0; | 
| 258 |  | have_forcefield_filename = 0; | 
| 259 | < |  | 
| 259 | > | have_dist_spring_constant =  0; | 
| 260 | > | have_theta_spring_constant = 0; | 
| 261 | > | have_omega_spring_constant = 0; | 
| 262 | > | have_surface_tension = 0; | 
| 263 | > | have_print_pressure_tensor = 0; | 
| 264 | > | have_electro_sum_method = 0; | 
| 265 | > | have_damping_alpha = 0; | 
| 266 | > | have_cutoff_policy = 0; | 
| 267 |  | } | 
| 268 |  |  | 
| 269 |  | int Globals::newComponent( event* the_event ){ | 
| 411 |  | char err[300]; | 
| 412 |  |  | 
| 413 |  | token = 0; | 
| 414 | < | key = hash( lhs ); | 
| 415 | < | if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); | 
| 414 | > |  | 
| 415 | > | CommandMapType::iterator iter; | 
| 416 | > | std::string keyword(lhs); | 
| 417 | > | iter = command_table.find(keyword); | 
| 418 | > | if (iter != command_table.end()) { | 
| 419 | > | token = iter->second; | 
| 420 | > | } | 
| 421 |  |  | 
| 422 |  | if( token ){ | 
| 423 |  |  | 
| 1094 |  | return 0; | 
| 1095 |  | break; | 
| 1096 |  |  | 
| 1084 | – | case G_USERF: | 
| 1085 | – | if( the_type == STRING ){ | 
| 1086 | – |  | 
| 1087 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; | 
| 1088 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; | 
| 1089 | – | else{ | 
| 1090 | – | the_event->err_msg = | 
| 1091 | – | strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); | 
| 1092 | – | return 0; | 
| 1093 | – | } | 
| 1094 | – | return 1; | 
| 1095 | – | } | 
| 1096 | – |  | 
| 1097 | – | the_event->err_msg = | 
| 1098 | – | strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); | 
| 1099 | – | return 0; | 
| 1100 | – | break; | 
| 1101 | – |  | 
| 1097 |  | case G_TARGETPRESSURE: | 
| 1098 |  | switch( the_type ){ | 
| 1099 |  |  | 
| 1243 |  | switch( the_type ){ | 
| 1244 |  |  | 
| 1245 |  | case STRING: | 
| 1246 | < | strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); | 
| 1246 | > | strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); | 
| 1247 |  |  | 
| 1248 | < | for(int i = 0; zconsForcePolicy[i] != '\0'; i++) | 
| 1249 | < | { | 
| 1250 | < | zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); | 
| 1251 | < | } | 
| 1248 | > | for(int i = 0; zconsForcePolicy[i] != '\0'; i++) | 
| 1249 | > | { | 
| 1250 | > | zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); | 
| 1251 | > | } | 
| 1252 |  | have_zcons_force_policy = 1; | 
| 1253 | < | return 1; | 
| 1253 | > | return 1; | 
| 1254 |  | break; | 
| 1255 |  |  | 
| 1256 |  | case DOUBLE: | 
| 1601 |  | switch( the_type ){ | 
| 1602 |  |  | 
| 1603 |  | case STRING: | 
| 1604 | < | the_event->err_msg = | 
| 1604 | > | the_event->err_msg = | 
| 1605 |  | strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" ); | 
| 1606 |  | return 0; | 
| 1607 | < | return 0; | 
| 1607 | > | return 0; | 
| 1608 |  | break; | 
| 1609 |  |  | 
| 1610 |  | case DOUBLE: | 
| 1611 | < | have_seed = 1; | 
| 1612 | < | seed = (int)the_event->evt.asmt.rhs.dval; | 
| 1611 | > | have_seed = 1; | 
| 1612 | > | seed = (int)the_event->evt.asmt.rhs.dval; | 
| 1613 |  | return 1; | 
| 1614 |  | break; | 
| 1615 |  |  | 
| 1616 |  | case INT: | 
| 1617 | < | have_seed = 1; | 
| 1618 | < | seed =  the_event->evt.asmt.rhs.ival ; | 
| 1617 | > | have_seed = 1; | 
| 1618 | > | seed =  the_event->evt.asmt.rhs.ival ; | 
| 1619 |  | return 1; | 
| 1620 |  | break; | 
| 1621 |  |  | 
| 1719 |  | return 0; | 
| 1720 |  | break; | 
| 1721 |  | } | 
| 1722 | < | break; | 
| 1722 | > | break; | 
| 1723 | > |  | 
| 1724 |  | case G_FORCEFIELD_VARIANT: | 
| 1725 |  | if( the_type == STRING ){ | 
| 1726 |  | strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval ); | 
| 1745 |  | strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); | 
| 1746 |  | return 0; | 
| 1747 |  | break; | 
| 1748 | + |  | 
| 1749 | + | case G_THERM_INT_DIST_SPRING: | 
| 1750 | + | switch( the_type ){ | 
| 1751 | + |  | 
| 1752 | + | case STRING: | 
| 1753 | + | the_event->err_msg = | 
| 1754 | + | strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" ); | 
| 1755 | + | return 1; | 
| 1756 | + | break; | 
| 1757 | + |  | 
| 1758 | + | case DOUBLE: | 
| 1759 | + | therm_int_dist_spring = the_event->evt.asmt.rhs.dval; | 
| 1760 | + | have_dist_spring_constant = 1; | 
| 1761 | + | return 1; | 
| 1762 | + | break; | 
| 1763 | + |  | 
| 1764 | + | case INT: | 
| 1765 | + | therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval; | 
| 1766 | + | have_dist_spring_constant = 1; | 
| 1767 | + | return 1; | 
| 1768 | + | break; | 
| 1769 | + |  | 
| 1770 | + | default: | 
| 1771 | + | the_event->err_msg = | 
| 1772 | + | strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" ); | 
| 1773 | + | return 0; | 
| 1774 | + | break; | 
| 1775 | + | } | 
| 1776 | + | break; | 
| 1777 | + |  | 
| 1778 | + | case G_THERM_INT_THETA_SPRING: | 
| 1779 | + | switch( the_type ){ | 
| 1780 | + |  | 
| 1781 | + | case STRING: | 
| 1782 | + | the_event->err_msg = | 
| 1783 | + | strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" ); | 
| 1784 | + | return 1; | 
| 1785 | + | break; | 
| 1786 | + |  | 
| 1787 | + | case DOUBLE: | 
| 1788 | + | therm_int_theta_spring = the_event->evt.asmt.rhs.dval; | 
| 1789 | + | have_theta_spring_constant = 1; | 
| 1790 | + | return 1; | 
| 1791 | + | break; | 
| 1792 | + |  | 
| 1793 | + | case INT: | 
| 1794 | + | therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval; | 
| 1795 | + | have_theta_spring_constant = 1; | 
| 1796 | + | return 1; | 
| 1797 | + | break; | 
| 1798 | + |  | 
| 1799 | + | default: | 
| 1800 | + | the_event->err_msg = | 
| 1801 | + | strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" ); | 
| 1802 | + | return 0; | 
| 1803 | + | break; | 
| 1804 | + | } | 
| 1805 | + | break; | 
| 1806 | + |  | 
| 1807 | + | case G_THERM_INT_OMEGA_SPRING: | 
| 1808 | + | switch( the_type ){ | 
| 1809 | + |  | 
| 1810 | + | case STRING: | 
| 1811 | + | the_event->err_msg = | 
| 1812 | + | strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" ); | 
| 1813 | + | return 1; | 
| 1814 | + | break; | 
| 1815 | + |  | 
| 1816 | + | case DOUBLE: | 
| 1817 | + | therm_int_omega_spring = the_event->evt.asmt.rhs.dval; | 
| 1818 | + | have_omega_spring_constant = 1; | 
| 1819 | + | return 1; | 
| 1820 | + | break; | 
| 1821 | + |  | 
| 1822 | + | case INT: | 
| 1823 | + | therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval; | 
| 1824 | + | have_omega_spring_constant = 1; | 
| 1825 | + | return 1; | 
| 1826 | + | break; | 
| 1827 | + |  | 
| 1828 | + | default: | 
| 1829 | + | the_event->err_msg = | 
| 1830 | + | strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" ); | 
| 1831 | + | return 0; | 
| 1832 | + | break; | 
| 1833 | + | } | 
| 1834 | + | break; | 
| 1835 | + |  | 
| 1836 | + | case G_SURFACETENSION: | 
| 1837 | + | switch( the_type ){ | 
| 1838 | + |  | 
| 1839 | + | case STRING: | 
| 1840 | + | the_event->err_msg = | 
| 1841 | + | strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" ); | 
| 1842 | + | return 1; | 
| 1843 | + | break; | 
| 1844 | + |  | 
| 1845 | + | case DOUBLE: | 
| 1846 | + | surface_tension= the_event->evt.asmt.rhs.dval; | 
| 1847 | + | have_surface_tension = 1; | 
| 1848 | + | return 1; | 
| 1849 | + | break; | 
| 1850 | + |  | 
| 1851 | + | case INT: | 
| 1852 | + | surface_tension = (double)the_event->evt.asmt.rhs.dval; | 
| 1853 | + | have_surface_tension = 1; | 
| 1854 | + | return 1; | 
| 1855 | + | break; | 
| 1856 | + |  | 
| 1857 | + | default: | 
| 1858 | + | the_event->err_msg = | 
| 1859 | + | strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" ); | 
| 1860 | + | return 0; | 
| 1861 | + | break; | 
| 1862 | + | } | 
| 1863 | + | break; | 
| 1864 | + |  | 
| 1865 | + | case G_PRINTPRESSURETENSOR: | 
| 1866 | + | if( the_type == STRING ){ | 
| 1867 | + |  | 
| 1868 | + | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) { | 
| 1869 | + | have_print_pressure_tensor= 1; | 
| 1870 | + | print_pressure_tensor = 1; | 
| 1871 | + | } else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) { | 
| 1872 | + | have_print_pressure_tensor= 1; | 
| 1873 | + | print_pressure_tensor = 0; | 
| 1874 | + | } else{ | 
| 1875 | + | the_event->err_msg = | 
| 1876 | + | strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" ); | 
| 1877 | + | return 0; | 
| 1878 | + | } | 
| 1879 | + | return 1; | 
| 1880 | + | } | 
| 1881 | + |  | 
| 1882 | + | the_event->err_msg = | 
| 1883 | + | strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" ); | 
| 1884 | + | return 0; | 
| 1885 | + | break; | 
| 1886 | + |  | 
| 1887 | + | case G_ELECTRO_SUM_METHOD: | 
| 1888 | + | switch( the_type ){ | 
| 1889 | + |  | 
| 1890 | + | case STRING: | 
| 1891 | + | strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval); | 
| 1892 | + |  | 
| 1893 | + | for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++) | 
| 1894 | + | { | 
| 1895 | + | electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]); | 
| 1896 | + | } | 
| 1897 | + | have_electro_sum_method = 1; | 
| 1898 | + | return 1; | 
| 1899 | + | break; | 
| 1900 | + |  | 
| 1901 | + | case DOUBLE: | 
| 1902 | + | the_event->err_msg = | 
| 1903 | + | strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" ); | 
| 1904 | + | return 0; | 
| 1905 | + | break; | 
| 1906 | + |  | 
| 1907 | + | case INT: | 
| 1908 | + | the_event->err_msg = | 
| 1909 | + | strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" ); | 
| 1910 | + | return 0; | 
| 1911 | + | break; | 
| 1912 | + |  | 
| 1913 | + | default: | 
| 1914 | + | the_event->err_msg = | 
| 1915 | + | strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" ); | 
| 1916 | + | return 0; | 
| 1917 | + | break; | 
| 1918 | + | } | 
| 1919 | + | break; | 
| 1920 | + |  | 
| 1921 | + | case G_DAMPING_ALPHA: | 
| 1922 | + | switch( the_type ){ | 
| 1923 | + |  | 
| 1924 | + | case STRING: | 
| 1925 | + | the_event->err_msg = | 
| 1926 | + | strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" ); | 
| 1927 | + | return 1; | 
| 1928 | + | break; | 
| 1929 | + |  | 
| 1930 | + | case DOUBLE: | 
| 1931 | + | dampingAlpha = the_event->evt.asmt.rhs.dval; | 
| 1932 | + | have_damping_alpha = 1; | 
| 1933 | + | return 1; | 
| 1934 | + | break; | 
| 1935 | + |  | 
| 1936 | + | case INT: | 
| 1937 | + | dampingAlpha = (double)the_event->evt.asmt.rhs.dval; | 
| 1938 | + | have_damping_alpha = 1; | 
| 1939 | + | return 1; | 
| 1940 | + | break; | 
| 1941 | + |  | 
| 1942 | + | default: | 
| 1943 | + | the_event->err_msg = | 
| 1944 | + | strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" ); | 
| 1945 | + | return 0; | 
| 1946 | + | break; | 
| 1947 | + | } | 
| 1948 | + | break; | 
| 1949 | + |  | 
| 1950 | + | case G_CUTOFFPOLICY: | 
| 1951 | + | switch( the_type ){ | 
| 1952 | + |  | 
| 1953 | + | case STRING: | 
| 1954 | + | strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval); | 
| 1955 | + |  | 
| 1956 | + | for(int i = 0; cutoffPolicy[i] != '\0'; i++) | 
| 1957 | + | { | 
| 1958 | + | cutoffPolicy[i] = toupper(cutoffPolicy[i]); | 
| 1959 | + | } | 
| 1960 | + | have_cutoff_policy = 1; | 
| 1961 | + | return 1; | 
| 1962 | + | break; | 
| 1963 | + |  | 
| 1964 | + | case DOUBLE: | 
| 1965 | + | the_event->err_msg = | 
| 1966 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" ); | 
| 1967 | + | return 0; | 
| 1968 | + | break; | 
| 1969 | + |  | 
| 1970 | + | case INT: | 
| 1971 | + | the_event->err_msg = | 
| 1972 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" ); | 
| 1973 | + | return 0; | 
| 1974 | + | break; | 
| 1975 | + |  | 
| 1976 | + | default: | 
| 1977 | + | the_event->err_msg = | 
| 1978 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" ); | 
| 1979 | + | return 0; | 
| 1980 | + | break; | 
| 1981 | + | } | 
| 1982 | + | break; | 
| 1983 | + |  | 
| 1984 | + |  | 
| 1985 |  | // add more token cases here. | 
| 1986 |  | } | 
| 1987 |  | } | 
| 2073 |  | return 1; | 
| 2074 |  | } | 
| 2075 |  |  | 
| 1843 | – | int Globals::hash( char* text ){ | 
| 1844 | – |  | 
| 1845 | – | register unsigned short int i = 0; // loop counter | 
| 1846 | – | int key = 0; // the hash key | 
| 1847 | – |  | 
| 1848 | – | while( text[i] != '\0' ){ | 
| 1849 | – |  | 
| 1850 | – | key = ( ( key << hash_shift ) + text[i] ) % hash_size; | 
| 1851 | – |  | 
| 1852 | – | i++; | 
| 1853 | – | } | 
| 1854 | – |  | 
| 1855 | – | if( key < 0 ){ | 
| 1856 | – |  | 
| 1857 | – | // if the key is less than zero, we've had an overflow error | 
| 1858 | – |  | 
| 1859 | – | sprintf( painCave.errMsg, | 
| 1860 | – | "There has been an overflow error in the Globals' hash key."); | 
| 1861 | – | painCave.isFatal = 1; | 
| 1862 | – | simError(); | 
| 1863 | – | #ifdef IS_MPI | 
| 1864 | – | if( painCave.isEventLoop ){ | 
| 1865 | – | if( worldRank == 0 ) mpiInterfaceExit(); | 
| 1866 | – | } | 
| 1867 | – | #endif //is_mpi | 
| 1868 | – | } | 
| 1869 | – |  | 
| 1870 | – | return key; | 
| 1871 | – | } | 
| 1872 | – |  | 
| 1873 | – | void Globals::addHash( char* text, int token ){ | 
| 1874 | – |  | 
| 1875 | – | int key; | 
| 1876 | – | LinkedCommand* the_element; | 
| 1877 | – |  | 
| 1878 | – | the_element = new LinkedCommand; | 
| 1879 | – | the_element->setValues( text, token ); | 
| 1880 | – |  | 
| 1881 | – | key = hash( text ); | 
| 1882 | – |  | 
| 1883 | – | the_element->setNext( command_table[key] ); | 
| 1884 | – | command_table[key] = the_element; | 
| 1885 | – | } |