--- trunk/OOPSE/libBASS/Globals.cpp 2003/03/24 21:55:34 394 +++ trunk/OOPSE/libBASS/Globals.cpp 2004/05/22 18:17:05 1188 @@ -1,6 +1,6 @@ -#include -#include -#include +#include +#include +#include #include "Globals.hpp" #include "simError.h" @@ -17,37 +17,65 @@ */ //required parameters -#define G_FORCEFIELD 1 -#define G_NCOMPONENTS 2 -#define G_TARGETTEMP 3 -#define G_ENSEMBLE 4 -#define G_DT 5 -#define G_RUNTIME 6 +#define G_FORCEFIELD 1 +#define G_NCOMPONENTS 2 +#define G_TARGETTEMP 3 +#define G_ENSEMBLE 4 +#define G_DT 5 +#define G_RUNTIME 6 //optional parameters -#define G_INITIALCONFIG 7 -#define G_FINALCONFIG 8 -#define G_NMOL 9 -#define G_DENSITY 10 -#define G_BOX 11 -#define G_BOXX 12 -#define G_BOXY 13 -#define G_BOXZ 14 -#define G_SAMPLETIME 15 -#define G_STATUSTIME 16 -#define G_ECR 17 -#define G_DIELECTRIC 18 -#define G_TEMPSET 19 -#define G_THERMALTIME 20 -#define G_USEPBC 21 -#define G_MIXINGRULE 22 -#define G_EST 23 -#define G_USERF 24 +#define G_INITIALCONFIG 7 +#define G_FINALCONFIG 8 +#define G_NMOL 9 +#define G_DENSITY 10 +#define G_BOX 11 +#define G_BOXX 12 +#define G_BOXY 13 +#define G_BOXZ 14 +#define G_SAMPLETIME 15 +#define G_STATUSTIME 16 +#define G_RCUT 17 +#define G_RSW 18 +#define G_DIELECTRIC 19 +#define G_TEMPSET 20 +#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_THERM_INT 48 +#define G_THERM_INT_LAMBDA 49 +#define G_THERM_INT_K 50 - Globals::Globals(){ int i; + + hash_size = 23; + hash_shift = 4; components = NULL; @@ -71,22 +99,50 @@ Globals::Globals(){ addHash( "boxY", G_BOXY ); addHash( "boxZ", G_BOXZ ); addHash( "sampleTime", G_SAMPLETIME ); + addHash( "resetTime", G_RESETTIME ); addHash( "statusTime", G_STATUSTIME ); - addHash( "electrostaticCutoffRadius", G_ECR ); + addHash( "cutoffRadius", G_RCUT ); + addHash( "switchingRadius", G_RSW ); addHash( "dielectric", G_DIELECTRIC ); addHash( "tempSet", G_TEMPSET ); addHash( "thermalTime", G_THERMALTIME ); addHash( "mixingRule", G_MIXINGRULE); addHash( "usePeriodicBoundaryConditions", G_USEPBC); - addHash( "electrostaticSkinThickness", G_EST ); addHash( "useReactionField", G_USERF ); - - // define some default values + addHash( "targetPressure", G_TARGETPRESSURE); + addHash( "tauThermostat", G_TAUTHERMOSTAT); + addHash( "tauBarostat", G_TAUBAROSTAT); + addHash( "zconsTime", G_ZCONSTIME); + addHash( "nZconstraints", G_NZCONSTRAINTS); + addHash( "zconsTol", G_ZCONSTOL); + addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY); + addHash( "seed", G_SEED); + addHash( "useInitialTime", G_USEINITTIME); + addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE); + addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE); + addHash( "minimizer", G_MINIMIZER); + addHash( "minMaxIter", G_MIN_MAXITER); + addHash( "minWriteFrq", G_MIN_WRITEFRQ); + addHash( "minStepSize", G_MIN_STEPSIZE); + addHash( "minFTol", G_MIN_FTOL); + addHash( "minGTol", G_MIN_GTOL); + addHash( "minLSTol", G_MIN_LSTOL); + addHash( "minLSMaxIter", G_MIN_LSMAXITER); + addHash( "zconsGap", G_ZCONSGAP); + addHash( "zconsFixtime", G_ZCONSFIXTIME); + addHash( "zconsUsingSMD", G_ZCONSUSINGSMD); + addHash( "useThermInt", G_USE_THERM_INT); + addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); + addHash( "thermodynamicIntegrationK", G_THERM_INT_K); 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; + useThermInt = 0; // default thermodynamic integration to off + have_force_field = 0; have_n_components = 0; have_target_temp = 0; @@ -105,13 +161,37 @@ Globals::Globals(){ have_box_z = 0; have_sample_time = 0; have_status_time = 0; + have_reset_time = 0; have_thermal_time = 0; - have_ecr = 0; + have_rcut = 0; + have_rsw = 0; have_dielectric = 0; have_tempSet = 0; - have_est = 0; - } + have_target_pressure =0; + have_q_mass = 0; + have_tau_thermostat = 0; + have_tau_barostat = 0; + have_zcons_time = 0; + have_n_zConstraints = 0; + have_zConstraints = 0; + have_zcons_tol = 0; + have_zcons_gap = 0; + have_zcons_fixtime = 0; + have_zcons_using_smd = 0; + have_seed = 0; + have_minimizer = 0; + have_minimizer_maxiteration = 0; + have_minimizer_writefrq = 0; + have_minimizer_stepsize = 0; + have_minimizer_ftol = 0; + have_minimizer_gtol = 0; + have_minimizer_ls_tol = 0; + have_minimizer_ls_maxiteration = 0; + have_thermodynamic_integration_lambda = 0; + have_thermodynamic_integration_k = 0; +} + Globals::~Globals(){ int i; @@ -184,16 +264,79 @@ int Globals::componentStartIndex( event* the_event ){ return 0; } -int Globals::componentStartIndex( event* the_event ){ +int Globals::componentEnd( event* the_event ){ - current_component->startIndex( the_event->evt.si.array, - the_event->evt.si.n_elements ); + the_event->err_msg = current_component->checkMe(); + if( the_event->err_msg != NULL ) return 0; + return 1; } -int Globals::componentEnd( event* the_event ){ +int Globals::newZconstraint( event* the_event ){ + - the_event->err_msg = current_component->checkMe(); + int index = the_event->evt.blk_index; + char err[200]; + current_zConstraint = new ZconStamp( index ); + + have_zConstraints = 1; + + if( have_n_zConstraints && index < n_zConstraints ) + zConstraints[index] = current_zConstraint; + else{ + if( have_n_zConstraints ){ + sprintf( err, "Globals error, %d out of nZconstraints range", + index ); + the_event->err_msg = strdup( err ); + return 0; + } + else{ + the_event->err_msg = strdup("Globals error, nZconstraints" + " not given before" + " first zConstraint declaration." ); + return 0; + } + } + + return 1; +} + + + +int Globals::zConstraintAssign( event* the_event ){ + + switch( the_event->evt.asmt.asmt_type ){ + + case STRING: + return current_zConstraint->assignString( the_event->evt.asmt.lhs, + the_event->evt.asmt.rhs.sval, + &(the_event->err_msg)); + break; + + case DOUBLE: + return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, + the_event->evt.asmt.rhs.dval, + &(the_event->err_msg)); + break; + + case INT: + return current_zConstraint->assignInt( the_event->evt.asmt.lhs, + the_event->evt.asmt.rhs.ival, + &(the_event->err_msg)); + break; + + default: + the_event->err_msg = strdup( "Globals error. Invalid zConstraint" + " assignment type" ); + return 0; + break; + } + return 0; +} + +int Globals::zConstraintEnd( event* the_event ){ + + the_event->err_msg = current_zConstraint->checkMe(); if( the_event->err_msg != NULL ) return 0; return 1; @@ -248,7 +391,29 @@ int Globals::globalAssign( event* the_event ){ return 1; } break; + + case G_NZCONSTRAINTS: + if( the_type == STRING ){ + the_event->err_msg = + strdup("Global error. nZconstraints is not a double or an int.\n" ); + return 0; + } + else if( the_type == DOUBLE ){ + n_zConstraints = (int)the_event->evt.asmt.rhs.dval; + zConstraints = new ZconStamp*[n_zConstraints]; + have_n_zConstraints = 1; + return 1; + } + + else{ + n_zConstraints = the_event->evt.asmt.rhs.ival; + zConstraints = new ZconStamp*[n_zConstraints]; + have_n_zConstraints = 1; + return 1; + } + break; + case G_TARGETTEMP: switch( the_type ){ @@ -277,6 +442,35 @@ int Globals::globalAssign( event* the_event ){ break; } break; + + case G_ORTHOBOXTOLERANCE: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. orthoBoxTolerance is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + orthoBoxTolerance = the_event->evt.asmt.rhs.dval; + have_target_temp = 1; + return 1; + break; + + case INT: + orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival; + have_target_temp = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error.orthoBoxTolerance unrecognized.\n" ); + return 0; + break; + } + break; case G_ENSEMBLE: if( the_type == STRING ){ @@ -615,7 +809,36 @@ int Globals::globalAssign( event* the_event ){ } break; - case G_THERMALTIME: + case G_RESETTIME: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. resetTime is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + resetTime = the_event->evt.asmt.rhs.dval; + have_reset_time = 1; + return 1; + break; + + case INT: + resetTime = (double)the_event->evt.asmt.rhs.ival; + have_reset_time = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. resetTime unrecognized.\n" ); + return 0; + break; + } + break; + + case G_THERMALTIME: switch( the_type ){ case STRING: @@ -644,59 +867,59 @@ int Globals::globalAssign( event* the_event ){ } break; - case G_ECR: + case G_RCUT: switch( the_type ){ case STRING: the_event->err_msg = - strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); + strdup( "Global error. cutoffRadius is not a double or int.\n" ); return 0; break; case DOUBLE: - ecr = the_event->evt.asmt.rhs.dval; - have_ecr = 1; + rcut = the_event->evt.asmt.rhs.dval; + have_rcut = 1; return 1; break; case INT: - ecr = (double)the_event->evt.asmt.rhs.ival; - have_ecr = 1; + rcut = (double)the_event->evt.asmt.rhs.ival; + have_rcut = 1; return 1; break; default: the_event->err_msg = - strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); + strdup( "Global error. cutoffRadius unrecognized.\n" ); return 0; break; } break; - case G_EST: + case G_RSW: switch( the_type ){ case STRING: the_event->err_msg = - strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); + strdup( "Global error. switchingRadius is not a double or int.\n" ); return 0; break; case DOUBLE: - est = the_event->evt.asmt.rhs.dval; - have_est = 1; + rsw = the_event->evt.asmt.rhs.dval; + have_rsw = 1; return 1; break; case INT: - est = (double)the_event->evt.asmt.rhs.ival; - have_est = 1; + rsw = (double)the_event->evt.asmt.rhs.ival; + have_rsw = 1; return 1; break; default: the_event->err_msg = - strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); + strdup( "Global error. switchingRadius unrecognized.\n" ); return 0; break; } @@ -734,8 +957,8 @@ int Globals::globalAssign( event* the_event ){ case G_TEMPSET: if( the_type == STRING ){ - if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; - else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; + if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; + else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; else{ the_event->err_msg = strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); @@ -747,14 +970,52 @@ int Globals::globalAssign( event* the_event ){ the_event->err_msg = strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); + return 0; + break; + + case G_USEINITTIME: + if( the_type == STRING ){ + + if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1; + else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0; + else{ + the_event->err_msg = + strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" ); + return 0; + } + return 1; + } + + the_event->err_msg = + strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" ); + return 0; + break; + + case G_USEINIT_XS_STATE: + if( the_type == STRING ){ + + if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) + useInitXSstate = 1; + else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) + useInitXSstate = 0; + else{ + the_event->err_msg = + strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" ); + return 0; + } + return 1; + } + + the_event->err_msg = + strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" ); return 0; break; case G_USEPBC: if( the_type == STRING ){ - if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; - else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; + if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; + else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; else{ the_event->err_msg = strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); @@ -771,8 +1032,8 @@ int Globals::globalAssign( event* the_event ){ case G_USERF: if( the_type == STRING ){ - if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; - else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; + 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( "Global error. useReactionField was not \"true\" or \"false\".\n" ); @@ -786,7 +1047,616 @@ int Globals::globalAssign( event* the_event ){ return 0; break; + case G_TARGETPRESSURE: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. targetPressure is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + target_pressure = the_event->evt.asmt.rhs.dval; + have_target_pressure = 1; + return 1; + break; + + case INT: + target_pressure = (double)the_event->evt.asmt.rhs.ival; + have_target_pressure = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. targetPressure unrecognized.\n" ); + return 0; + break; + } + break; + case G_TAUTHERMOSTAT: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. tauThermostat is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + tau_thermostat = the_event->evt.asmt.rhs.dval; + have_tau_thermostat = 1; + return 1; + break; + + case INT: + tau_thermostat = (double)the_event->evt.asmt.rhs.ival; + have_tau_thermostat = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. tauThermostat unrecognized.\n" ); + return 0; + break; + } + break; + + case G_TAUBAROSTAT: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. tauBarostat is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + tau_barostat = the_event->evt.asmt.rhs.dval; + have_tau_barostat = 1; + return 1; + break; + + case INT: + tau_barostat = (double)the_event->evt.asmt.rhs.ival; + have_tau_barostat = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. tauBarostat unrecognized.\n" ); + return 0; + break; + } + break; + + case G_ZCONSTIME: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. zcons_time is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + zcons_time = the_event->evt.asmt.rhs.dval; + have_zcons_time = 1; + return 1; + break; + + case INT: + zcons_time = (double)the_event->evt.asmt.rhs.ival; + have_zcons_time = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. zcons_time unrecognized.\n" ); + return 0; + break; + } + break; + + case G_ZCONSTOL: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. zcons_tol is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + zcons_tol = the_event->evt.asmt.rhs.dval; + have_zcons_tol = 1; + return 1; + break; + + case INT: + zcons_tol = (double)the_event->evt.asmt.rhs.ival; + have_zcons_tol = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. zcons_ol unrecognized.\n" ); + return 0; + break; + } + break; + + case G_ZCONSFORCEPOLICY: + switch( the_type ){ + + case STRING: + strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); + + for(int i = 0; zconsForcePolicy[i] != '\0'; i++) + { + zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); + } + have_zcons_force_policy = 1; + return 1; + break; + + case DOUBLE: + the_event->err_msg = + strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); + return 0; + break; + + case INT: + the_event->err_msg = + strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); + return 0; + break; + + default: + the_event->err_msg = + strdup( "Global error. zconsForcePolicy unrecognized.\n" ); + return 0; + break; + } + break; + + case G_ZCONSGAP: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. zcons_gap is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + zcons_gap = the_event->evt.asmt.rhs.dval; + have_zcons_gap= 1; + return 1; + break; + + case INT: + zcons_gap= (double)the_event->evt.asmt.rhs.ival; + have_zcons_gap= 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. zcons_gap unrecognized.\n" ); + return 0; + break; + } + break; + + case G_ZCONSFIXTIME: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. zcons_fixtime is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + zcons_fixtime= the_event->evt.asmt.rhs.dval; + have_zcons_fixtime= 1; + return 1; + break; + + case INT: + zcons_fixtime= (double)the_event->evt.asmt.rhs.ival; + have_zcons_fixtime= 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. zcons_fixtime unrecognized.\n" ); + return 0; + break; + } + break; + + case G_ZCONSUSINGSMD: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. zcons_fixtime is not an int.\n" ); + return 0; + break; + + case DOUBLE: + the_event->err_msg = + strdup( "Global error. zcons_fixtime is not an int.\n" ); + return 0; + break; + + case INT: + zcons_using_smd= the_event->evt.asmt.rhs.ival; + have_zcons_using_smd= 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. zcons_usingsmd unrecognized.\n" ); + return 0; + break; + } + break; + + case G_MINIMIZER: + switch( the_type ){ + + case STRING: + strcpy(minimizer_name, the_event->evt.asmt.rhs.sval); + + for(int i = 0; zconsForcePolicy[i] != '\0'; i++){ + zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); + } + have_minimizer= 1; + return 1; + break; + + case DOUBLE: + the_event->err_msg = + strdup( "Global error. minimizer_name is not a double or int.\n" ); + return 0; + break; + + case INT: + the_event->err_msg = + strdup( "Global error. minimizer_name is not a double or int.\n" ); + return 0; + break; + + default: + the_event->err_msg = + strdup( "Global error. minimizer_name unrecognized.\n" ); + return 0; + break; + } + break; + + case G_MIN_MAXITER: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. minimizer_maxiteration is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + minimizer_maxiteration = the_event->evt.asmt.rhs.dval; + have_minimizer_maxiteration = 1; + return 1; + break; + + case INT: + minimizer_maxiteration = the_event->evt.asmt.rhs.ival; + have_minimizer_maxiteration = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. minimizer_maxiteration unrecognized.\n" ); + return 0; + break; + } + break; + + case G_MIN_WRITEFRQ: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. minimizer_writefrq is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + minimizer_writefrq= the_event->evt.asmt.rhs.dval; + have_minimizer_writefrq = 1; + return 1; + break; + + case INT: + minimizer_writefrq= the_event->evt.asmt.rhs.ival; + have_minimizer_writefrq = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. minimizer_writefrq unrecognized.\n" ); + return 0; + break; + } + break; + + case G_MIN_STEPSIZE: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. minimizer_resetfrq is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + minimizer_stepsize= the_event->evt.asmt.rhs.dval; + have_minimizer_stepsize = 1; + return 1; + break; + + case INT: + minimizer_stepsize= the_event->evt.asmt.rhs.ival; + have_minimizer_stepsize = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. minimizer_resetfrq unrecognized.\n" ); + return 0; + break; + } + break; + + case G_MIN_FTOL: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. minimizer_ftol is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + minimizer_ftol= the_event->evt.asmt.rhs.dval; + have_minimizer_ftol = 1; + return 1; + break; + + case INT: + minimizer_ftol= the_event->evt.asmt.rhs.ival; + have_minimizer_ftol = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. minimizer_ftol unrecognized.\n" ); + return 0; + break; + } + break; + + case G_MIN_GTOL: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. minimizer_gtol is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + minimizer_gtol= the_event->evt.asmt.rhs.dval; + have_minimizer_gtol = 1; + return 1; + break; + + case INT: + minimizer_gtol= the_event->evt.asmt.rhs.ival; + have_minimizer_gtol = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. minimizer_gtol unrecognized.\n" ); + return 0; + break; + } + break; + + case G_MIN_LSMAXITER: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. minimizer_ls_maxiteration is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval; + have_minimizer_ls_maxiteration = 1; + return 1; + break; + + case INT: + minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival; + have_minimizer_ls_maxiteration = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. minimizer_ls_maxiteration unrecognized.\n" ); + return 0; + break; + } + break; + + case G_MIN_LSTOL: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. minimizer_ls_tol is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + minimizer_ls_tol= the_event->evt.asmt.rhs.dval; + have_minimizer_ls_tol = 1; + return 1; + break; + + case INT: + minimizer_ls_tol= the_event->evt.asmt.rhs.ival; + have_minimizer_ls_tol = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. minimizer_ls_tol unrecognized.\n" ); + return 0; + break; + } + break; + + // add more token cases here. + case G_SEED: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. seed is not a string.\n" ); + return 0; + return 0; + break; + + case DOUBLE: + have_seed = 1; + seed = (int)the_event->evt.asmt.rhs.dval; + return 1; + break; + + case INT: + have_seed = 1; + seed = the_event->evt.asmt.rhs.ival ; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. seed unrecognized.\n" ); + return 0; + break; + } + break; + + case G_USE_THERM_INT: + if( the_type == STRING ){ + + if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useThermInt = 1; + else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useThermInt = 0; + else{ + the_event->err_msg = + strdup( "Global error. useThermInt was not \"true\" or \"false\".\n" ); + return 0; + } + return 1; + } + + the_event->err_msg = + strdup( "Global error. useThermInt was not \"true\" or \"false\".\n" ); + return 0; + break; + + case G_THERM_INT_LAMBDA: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. thermodynamicIntegrationLambda is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval; + have_thermodynamic_integration_lambda = 1; + return 1; + break; + + case INT: + thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval; + have_thermodynamic_integration_lambda = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. thermodynamicIntegrationLambda unrecognized.\n" ); + return 0; + break; + } + break; + + case G_THERM_INT_K: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. thermodynamicIntegrationK is not a double or int.\n" ); + return 1; + break; + + case DOUBLE: + thermodynamic_integration_k = the_event->evt.asmt.rhs.dval; + have_thermodynamic_integration_k = 1; + return 1; + break; + + case INT: + thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval; + have_thermodynamic_integration_k = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. thermodynamicIntegrationK unrecognized.\n" ); + return 0; + break; + } + break; + // add more token cases here. + } } @@ -847,10 +1717,11 @@ char* Globals::checkMe( void ){ have_err= 1; } - if( !have_ensemble ){ - strcat( err, "\t->ensemble\n" ); - have_err= 1; - } + if(!have_minimizer) + if( !have_ensemble ){ + strcat( err, "\t->ensemble\n" ); + have_err= 1; + } if( !have_dt ){ strcat( err, "\t->dt\n" );