--- trunk/OOPSE/libBASS/Globals.cpp 2003/07/29 16:32:06 655 +++ trunk/OOPSE/libBASS/Globals.cpp 2003/09/04 21:48:07 745 @@ -46,8 +46,13 @@ #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 - Globals::Globals(){ int i; @@ -74,6 +79,7 @@ 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( "dielectric", G_DIELECTRIC ); @@ -86,7 +92,13 @@ Globals::Globals(){ 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); + + // define some default values strcpy( mixingRule,"standard"); //default mixing rules to standard. @@ -111,6 +123,7 @@ 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_dielectric = 0; @@ -119,9 +132,15 @@ Globals::Globals(){ have_target_pressure =0; have_q_mass = 0; have_tau_thermostat = 0; - have_tau_barostat = 0; - } + have_tau_barostat = 0; + have_zcons_time = 0; + have_n_zConstraints = 0; + have_zConstraints = 0; + have_zcons_tol = 0; + have_seed = 0; +} + Globals::~Globals(){ int i; @@ -194,16 +213,79 @@ 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; @@ -258,7 +340,29 @@ 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 ){ @@ -625,11 +729,40 @@ 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: + the_event->err_msg = strdup( "Global error. thermalTime is not a double or int.\n" ); return 0; break; @@ -878,13 +1011,133 @@ int Globals::globalAssign( event* the_event ){ 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; // 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; + // add more token cases here. } }