--- trunk/OOPSE/libBASS/Globals.cpp 2003/04/07 14:30:12 465 +++ trunk/OOPSE/libBASS/Globals.cpp 2003/08/12 19:56:49 689 @@ -25,27 +25,31 @@ #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_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_TARGETPRESSURE 25 +#define G_TAUTHERMOSTAT 26 +#define G_TAUBAROSTAT 27 +#define G_ZCONSTIME 28 +#define G_NZCONSTRAINTS 29 +#define G_ZCONSTOL 30 - Globals::Globals(){ int i; @@ -82,7 +86,12 @@ Globals::Globals(){ addHash( "electrostaticSkinThickness", G_EST ); addHash( "useReactionField", G_USERF ); addHash( "targetPressure", G_TARGETPRESSURE); - + addHash( "tauThermostat", G_TAUTHERMOSTAT); + addHash( "tauBarostat", G_TAUBAROSTAT); + addHash( "zconsTime", G_ZCONSTIME); + addHash( "nZconstraints", G_NZCONSTRAINTS); + addHash( "zconsTol", G_ZCONSTOL); + // define some default values strcpy( mixingRule,"standard"); //default mixing rules to standard. @@ -113,8 +122,19 @@ Globals::Globals(){ 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; + + strcpy( initial_config, "./fooBar" ); + +} + Globals::~Globals(){ int i; @@ -187,16 +207,79 @@ 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; @@ -248,6 +331,28 @@ int Globals::globalAssign( event* the_event ){ n_components = the_event->evt.asmt.rhs.ival; components = new Component*[n_components]; have_n_components = 1; + 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; @@ -618,7 +723,7 @@ int Globals::globalAssign( event* the_event ){ } break; - case G_THERMALTIME: + case G_THERMALTIME: switch( the_type ){ case STRING: @@ -813,11 +918,130 @@ int Globals::globalAssign( event* the_event ){ 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; + + + // add more token cases here. + } }