--- trunk/OOPSE/libBASS/Globals.cpp 2003/08/20 19:11:51 704 +++ trunk/OOPSE/libBASS/Globals.cpp 2004/02/06 21:37:59 1035 @@ -1,6 +1,6 @@ -#include -#include -#include +#include +#include +#include #include "Globals.hpp" #include "simError.h" @@ -17,44 +17,61 @@ */ //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_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_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 +#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_LJRCUT 37 +#define G_MINIMIZER 38 +#define G_MIN_MAXITER 39 +#define G_MIN_WRITEFRQ 40 +#define G_MIN_RESETFRQ 41 +#define G_MIN_FTOL 42 +#define G_MIN_GTOL 43 +#define G_MIN_LSTOL 44 +#define G_MIN_LSMAXITER 45 + Globals::Globals(){ int i; + + hash_size = 23; + hash_shift = 4; components = NULL; @@ -78,6 +95,7 @@ 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 ); @@ -92,17 +110,30 @@ Globals::Globals(){ 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 + 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( "LJrcut", G_LJRCUT); + addHash( "minimizer", G_MINIMIZER); + addHash( "minMaxIter", G_MIN_MAXITER); + addHash( "minWriteFrq", G_MIN_WRITEFRQ); + addHash( "minResetFrq", G_MIN_RESETFRQ); + addHash( "minFTol", G_MIN_FTOL); + addHash( "minGTol", G_MIN_GTOL); + addHash( "minLSTol", G_MIN_LSTOL); + addHash( "minLSMaxIter", G_MIN_LSMAXITER); + strcpy( mixingRule,"standard"); //default mixing rules to standard. usePBC = 1; //default periodic boundry conditions to on useRF = 0; - + useInitTime = 1; // default to pull init time from the init file + useInitXSstate = 1; // default to pull the extended state from the init file + orthoBoxTolerance = 1E-6; + have_force_field = 0; have_n_components = 0; have_target_temp = 0; @@ -121,6 +152,7 @@ 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; @@ -135,6 +167,7 @@ Globals::Globals(){ have_zConstraints = 0; have_zcons_tol = 0; have_seed = 0; + have_ljrcut = 0; } @@ -384,6 +417,35 @@ int Globals::globalAssign( event* the_event ){ default: the_event->err_msg = strdup( "Global error. targetTemp unrecognized.\n" ); + return 0; + 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; } @@ -721,8 +783,37 @@ int Globals::globalAssign( event* the_event ){ default: the_event->err_msg = strdup( "Global error. statusTime unrecognized.\n" ); + return 0; + break; + } + break; + + 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; @@ -754,6 +845,35 @@ int Globals::globalAssign( event* the_event ){ break; } break; + + case G_LJRCUT: + switch( the_type ){ + + case STRING: + the_event->err_msg = + strdup( "Global error. LJrcut is not a double or int.\n" ); + return 0; + break; + + case DOUBLE: + LJrcut = the_event->evt.asmt.rhs.dval; + have_ljrcut = 1; + return 1; + break; + + case INT: + LJrcut = (double)the_event->evt.asmt.rhs.ival; + have_ljrcut = 1; + return 1; + break; + + default: + the_event->err_msg = + strdup( "Global error. LJrcut unrecognized.\n" ); + return 0; + break; + } + break; case G_ECR: switch( the_type ){ @@ -858,9 +978,47 @@ 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 ){ @@ -1075,6 +1233,243 @@ int Globals::globalAssign( event* the_event ){ 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_RESETFRQ: + 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_resetfrq= the_event->evt.asmt.rhs.dval; + have_minimizer_resetfrq = 1; + return 1; + break; + + case INT: + minimizer_resetfrq= the_event->evt.asmt.rhs.ival; + have_minimizer_resetfrq = 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 ){ @@ -1166,11 +1561,13 @@ char* Globals::checkMe( void ){ strcat( err, "\t->targetTemp\n" ); 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" );