--- trunk/OOPSE/libBASS/Globals.cpp 2004/02/24 16:36:33 1066 +++ trunk/OOPSE/libBASS/Globals.cpp 2004/04/12 20:33:12 1099 @@ -64,8 +64,10 @@ #define G_MIN_GTOL 43 #define G_MIN_LSTOL 44 #define G_MIN_LSMAXITER 45 +#define G_ZCONSGAP 46 +#define G_ZCONSFIXTIME 47 +#define G_ZCONSUSINGSMD 48 - Globals::Globals(){ int i; @@ -125,7 +127,9 @@ Globals::Globals(){ 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); strcpy( mixingRule,"standard"); //default mixing rules to standard. usePBC = 1; //default periodic boundry conditions to on @@ -166,8 +170,20 @@ Globals::Globals(){ 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_ljrcut = 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; + } @@ -1231,9 +1247,96 @@ int Globals::globalAssign( event* the_event ){ 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 ){ @@ -1561,7 +1664,6 @@ char* Globals::checkMe( void ){ strcat( err, "\t->targetTemp\n" ); have_err= 1; } - if(!have_minimizer) if( !have_ensemble ){