--- trunk/OOPSE/libBASS/Globals.cpp 2004/04/12 20:33:12 1099 +++ trunk/OOPSE/libBASS/Globals.cpp 2004/05/11 04:21:52 1153 @@ -35,13 +35,13 @@ #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_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 @@ -55,18 +55,17 @@ #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_STEPSIZE 41 -#define G_MIN_FTOL 42 -#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 +#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 Globals::Globals(){ @@ -99,13 +98,13 @@ Globals::Globals(){ 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 ); addHash( "targetPressure", G_TARGETPRESSURE); addHash( "tauThermostat", G_TAUTHERMOSTAT); @@ -118,7 +117,6 @@ Globals::Globals(){ 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); @@ -129,13 +127,13 @@ Globals::Globals(){ addHash( "minLSMaxIter", G_MIN_LSMAXITER); addHash( "zconsGap", G_ZCONSGAP); addHash( "zconsFixtime", G_ZCONSFIXTIME); - addHash( "zconsUsingSMD", G_ZCONSUSINGSMD); + addHash( "zconsUsingSMD", G_ZCONSUSINGSMD); 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 + 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; have_force_field = 0; @@ -158,10 +156,10 @@ Globals::Globals(){ 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; @@ -174,7 +172,6 @@ Globals::Globals(){ 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; @@ -184,7 +181,6 @@ Globals::Globals(){ have_minimizer_ls_tol = 0; have_minimizer_ls_maxiteration = 0; - } Globals::~Globals(){ @@ -861,89 +857,60 @@ 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: + 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; }