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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1035 by tim, Fri Feb 6 21:37:59 2004 UTC vs.
Revision 1181 by chrisfen, Thu May 20 20:27:26 2004 UTC

# Line 35 | Line 35
35   #define G_BOXZ              14
36   #define G_SAMPLETIME        15
37   #define G_STATUSTIME        16
38 < #define G_ECR               17
39 < #define G_DIELECTRIC        18
40 < #define G_TEMPSET           19
41 < #define G_THERMALTIME       20
42 < #define G_USEPBC            21
43 < #define G_MIXINGRULE        22
44 < #define G_EST               23
38 > #define G_RCUT              17
39 > #define G_RSW               18
40 > #define G_DIELECTRIC        19
41 > #define G_TEMPSET           20
42 > #define G_THERMALTIME       21
43 > #define G_USEPBC            22
44 > #define G_MIXINGRULE        23
45   #define G_USERF             24
46   #define G_TARGETPRESSURE    25
47   #define G_TAUTHERMOSTAT     26
# Line 55 | Line 55
55   #define G_USEINITTIME       34
56   #define G_USEINIT_XS_STATE  35
57   #define G_ORTHOBOXTOLERANCE 36
58 < #define G_LJRCUT            37
59 < #define G_MINIMIZER 38
60 < #define G_MIN_MAXITER 39
61 < #define G_MIN_WRITEFRQ 40
62 < #define G_MIN_RESETFRQ 41
63 < #define G_MIN_FTOL 42
64 < #define G_MIN_GTOL 43
65 < #define G_MIN_LSTOL 44
66 < #define G_MIN_LSMAXITER 45
67 <
58 > #define G_MINIMIZER         37
59 > #define G_MIN_MAXITER       38
60 > #define G_MIN_WRITEFRQ      39
61 > #define G_MIN_STEPSIZE      40
62 > #define G_MIN_FTOL          41
63 > #define G_MIN_GTOL          42
64 > #define G_MIN_LSTOL         43
65 > #define G_MIN_LSMAXITER     44
66 > #define G_ZCONSGAP          45
67 > #define G_ZCONSFIXTIME      46
68 > #define G_ZCONSUSINGSMD     47
69 > #define G_THERM_INT_LAMBDA  48
70 > #define G_THERM_INT_K       49
71  
72   Globals::Globals(){
73    
# Line 97 | Line 100 | Globals::Globals(){
100    addHash( "sampleTime",    G_SAMPLETIME );
101    addHash( "resetTime",     G_RESETTIME );
102    addHash( "statusTime",    G_STATUSTIME );
103 <  addHash( "electrostaticCutoffRadius",            G_ECR );
103 >  addHash( "cutoffRadius",  G_RCUT );
104 >  addHash( "switchingRadius",  G_RSW );
105    addHash( "dielectric",    G_DIELECTRIC );
106    addHash( "tempSet",       G_TEMPSET );
107    addHash( "thermalTime",   G_THERMALTIME );
108    addHash( "mixingRule",    G_MIXINGRULE);
109    addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
106 –  addHash( "electrostaticSkinThickness",           G_EST );
110    addHash( "useReactionField",                     G_USERF );
111    addHash( "targetPressure",                       G_TARGETPRESSURE);
112    addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
# Line 116 | Line 119 | Globals::Globals(){
119    addHash( "useInitialTime",                       G_USEINITTIME);
120    addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
121    addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
119 –  addHash( "LJrcut",                               G_LJRCUT);
122    addHash( "minimizer", G_MINIMIZER);
123    addHash( "minMaxIter", G_MIN_MAXITER);
124    addHash( "minWriteFrq", G_MIN_WRITEFRQ);
125 <  addHash( "minResetFrq", G_MIN_RESETFRQ);
125 >  addHash( "minStepSize", G_MIN_STEPSIZE);
126    addHash( "minFTol", G_MIN_FTOL);
127    addHash( "minGTol", G_MIN_GTOL);
128    addHash( "minLSTol", G_MIN_LSTOL);
129    addHash( "minLSMaxIter", G_MIN_LSMAXITER);
130 <  
130 >  addHash( "zconsGap", G_ZCONSGAP);
131 >  addHash( "zconsFixtime", G_ZCONSFIXTIME);
132 >  addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
133 >  addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA);
134 >  addHash( "thermodynamicIntegrationK", G_THERM_INT_K);
135  
136    strcpy( mixingRule,"standard");  //default mixing rules to standard.
137    usePBC = 1; //default  periodic boundry conditions to on
138    useRF  = 0;
139 <  useInitTime = 1; // default to pull init time from the init file
140 <  useInitXSstate = 1; // default to pull the extended state from the init file
139 >  useInitTime = 0; // default to pull init time from the init file
140 >  useInitXSstate = 0; // default to pull the extended state from the init file
141    orthoBoxTolerance = 1E-6;
142  
143    have_force_field =  0;
# Line 154 | Line 160 | Globals::Globals(){
160    have_status_time =    0;
161    have_reset_time =     0;
162    have_thermal_time =   0;
163 <  have_ecr =            0;
163 >  have_rcut =           0;
164 >  have_rsw =            0;
165    have_dielectric =     0;
166    have_tempSet =        0;
160 –  have_est =            0;
167    have_target_pressure =0;
168    have_q_mass =         0;
169    have_tau_thermostat = 0;
# Line 166 | Line 172 | Globals::Globals(){
172    have_n_zConstraints = 0;
173    have_zConstraints   = 0;
174    have_zcons_tol = 0;
175 +  have_zcons_gap = 0;
176 +  have_zcons_fixtime = 0;
177 +  have_zcons_using_smd = 0;  
178    have_seed = 0;
179 <  have_ljrcut = 0;
179 >  have_minimizer = 0;
180 >  have_minimizer_maxiteration = 0;
181 >  have_minimizer_writefrq = 0;
182 >  have_minimizer_stepsize = 0;
183 >  have_minimizer_ftol = 0;
184 >  have_minimizer_gtol = 0;
185 >  have_minimizer_ls_tol = 0;
186 >  have_minimizer_ls_maxiteration = 0;
187  
188   }
189  
# Line 845 | Line 861 | int Globals::globalAssign( event* the_event ){
861          break;
862        }
863        break;
848 –
849 –    case G_LJRCUT:
850 –      switch( the_type ){
851 –        
852 –      case STRING:
853 –        the_event->err_msg =
854 –          strdup( "Global error. LJrcut is not a double or int.\n" );
855 –        return 0;
856 –        break;
857 –        
858 –      case DOUBLE:
859 –        LJrcut = the_event->evt.asmt.rhs.dval;
860 –        have_ljrcut = 1;
861 –        return 1;
862 –        break;
863 –        
864 –      case INT:
865 –        LJrcut = (double)the_event->evt.asmt.rhs.ival;
866 –        have_ljrcut = 1;
867 –        return 1;
868 –        break;
869 –        
870 –      default:
871 –        the_event->err_msg =
872 –          strdup( "Global error. LJrcut unrecognized.\n" );
873 –        return 0;
874 –        break;
875 –      }
876 –      break;
864        
865 <    case G_ECR:
865 >    case G_RCUT:
866        switch( the_type ){
867          
868        case STRING:
869          the_event->err_msg =
870 <          strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" );
870 >          strdup( "Global error. cutoffRadius is not a double or int.\n" );
871          return 0;
872          break;
873          
874        case DOUBLE:
875 <        ecr = the_event->evt.asmt.rhs.dval;
876 <        have_ecr = 1;
875 >        rcut = the_event->evt.asmt.rhs.dval;
876 >        have_rcut = 1;
877          return 1;
878          break;
879          
880        case INT:
881 <        ecr = (double)the_event->evt.asmt.rhs.ival;
882 <        have_ecr = 1;
881 >        rcut = (double)the_event->evt.asmt.rhs.ival;
882 >        have_rcut = 1;
883          return 1;
884          break;
885          
886        default:
887          the_event->err_msg =
888 <          strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" );
888 >          strdup( "Global error. cutoffRadius unrecognized.\n" );
889          return 0;
890          break;
891        }
892        break;
893  
894 <    case G_EST:
894 >    case G_RSW:
895        switch( the_type ){
896          
897        case STRING:
898          the_event->err_msg =
899 <          strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" );
899 >          strdup( "Global error. switchingRadius is not a double or int.\n" );
900          return 0;
901          break;
902          
903        case DOUBLE:
904 <        est = the_event->evt.asmt.rhs.dval;
905 <        have_est = 1;
904 >        rsw = the_event->evt.asmt.rhs.dval;
905 >        have_rsw = 1;
906          return 1;
907          break;
908          
909        case INT:
910 <        est = (double)the_event->evt.asmt.rhs.ival;
911 <        have_est = 1;
910 >        rsw = (double)the_event->evt.asmt.rhs.ival;
911 >        have_rsw = 1;
912          return 1;
913          break;
914          
915        default:
916          the_event->err_msg =
917 <          strdup( "Global error. electrostaticSkinThickness unrecognized.\n" );
917 >          strdup( "Global error. switchingRadius unrecognized.\n" );
918          return 0;
919          break;
920        }
# Line 1233 | Line 1220 | int Globals::globalAssign( event* the_event ){
1220          break;
1221        }
1222        break;
1223 +      
1224 +    case G_ZCONSGAP:
1225 +      switch( the_type ){
1226 +  
1227 +      case STRING:
1228 +        the_event->err_msg =
1229 +          strdup( "Global error. zcons_gap is not a double or int.\n" );
1230 +        return 0;
1231 +        break;
1232 +  
1233 +      case DOUBLE:
1234 +        zcons_gap = the_event->evt.asmt.rhs.dval;
1235 +        have_zcons_gap= 1;
1236 +        return 1;
1237 +        break;
1238 +  
1239 +      case INT:
1240 +        zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1241 +        have_zcons_gap= 1;
1242 +        return 1;
1243 +        break;
1244 +  
1245 +      default:
1246 +        the_event->err_msg =
1247 +          strdup( "Global error. zcons_gap unrecognized.\n" );
1248 +        return 0;
1249 +        break;
1250 +      }
1251 +      break;
1252  
1253 +    case G_ZCONSFIXTIME:
1254 +      switch( the_type ){
1255 +  
1256 +      case STRING:
1257 +        the_event->err_msg =
1258 +          strdup( "Global error. zcons_fixtime is not a double or int.\n" );
1259 +        return 0;
1260 +        break;
1261 +  
1262 +      case DOUBLE:
1263 +        zcons_fixtime= the_event->evt.asmt.rhs.dval;
1264 +        have_zcons_fixtime= 1;
1265 +        return 1;
1266 +        break;
1267 +  
1268 +      case INT:
1269 +        zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1270 +        have_zcons_fixtime= 1;
1271 +        return 1;
1272 +        break;
1273 +  
1274 +      default:
1275 +        the_event->err_msg =
1276 +          strdup( "Global error. zcons_fixtime unrecognized.\n" );
1277 +        return 0;
1278 +        break;
1279 +      }
1280 +      break;
1281 +
1282 +    case G_ZCONSUSINGSMD:
1283 +      switch( the_type ){
1284 +  
1285 +      case STRING:
1286 +        the_event->err_msg =
1287 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1288 +        return 0;
1289 +        break;
1290 +  
1291 +      case DOUBLE:
1292 +        the_event->err_msg =
1293 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1294 +        return 0;
1295 +        break;
1296 +  
1297 +      case INT:
1298 +        zcons_using_smd= the_event->evt.asmt.rhs.ival;
1299 +        have_zcons_using_smd= 1;
1300 +        return 1;
1301 +        break;
1302 +  
1303 +      default:
1304 +        the_event->err_msg =
1305 +          strdup( "Global error. zcons_usingsmd unrecognized.\n" );
1306 +        return 0;
1307 +        break;
1308 +      }
1309 +      break;
1310 +      
1311      case G_MINIMIZER:
1312        switch( the_type ){
1313  
# Line 1325 | Line 1399 | int Globals::globalAssign( event* the_event ){
1399        }
1400        break;
1401  
1402 <    case G_MIN_RESETFRQ:
1402 >    case G_MIN_STEPSIZE:
1403        switch( the_type ){
1404  
1405        case STRING:
# Line 1335 | Line 1409 | int Globals::globalAssign( event* the_event ){
1409          break;
1410          
1411        case DOUBLE:
1412 <        minimizer_resetfrq= the_event->evt.asmt.rhs.dval;
1413 <        have_minimizer_resetfrq = 1;
1412 >        minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1413 >        have_minimizer_stepsize = 1;
1414          return 1;
1415          break;
1416          
1417        case INT:
1418 <        minimizer_resetfrq= the_event->evt.asmt.rhs.ival;
1419 <        have_minimizer_resetfrq = 1;
1418 >        minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1419 >        have_minimizer_stepsize = 1;
1420          return 1;
1421          break;
1422          
# Line 1500 | Line 1574 | int Globals::globalAssign( event* the_event ){
1574          break;
1575        }
1576        break;
1577 +
1578 +    case G_THERM_INT_LAMBDA:
1579 +      switch( the_type ){
1580 +        
1581 +      case STRING:
1582 +        the_event->err_msg =
1583 +          strdup( "Global error. thermodynamicIntegrationLambda is not a double or int.\n" );
1584 +        return 1;
1585 +        break;
1586 +        
1587 +      case DOUBLE:
1588 +        thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1589 +        have_thermodynamic_integration_lambda = 1;
1590 +        return 1;
1591 +        break;
1592 +        
1593 +      case INT:
1594 +        thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1595 +        have_thermodynamic_integration_lambda = 1;
1596 +        return 1;
1597 +        break;
1598 +        
1599 +      default:
1600 +        the_event->err_msg =
1601 +          strdup( "Global error. thermodynamicIntegrationLambda unrecognized.\n" );
1602 +        return 0;
1603 +        break;
1604 +      }
1605 +      break;      
1606 +
1607 +    case G_THERM_INT_K:
1608 +      switch( the_type ){
1609 +        
1610 +      case STRING:
1611 +        the_event->err_msg =
1612 +          strdup( "Global error. thermodynamicIntegrationK is not a double or int.\n" );
1613 +        return 1;
1614 +        break;
1615 +        
1616 +      case DOUBLE:
1617 +        thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1618 +        have_thermodynamic_integration_k = 1;
1619 +        return 1;
1620 +        break;
1621 +        
1622 +      case INT:
1623 +        thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1624 +        have_thermodynamic_integration_k = 1;
1625 +        return 1;
1626 +        break;
1627 +        
1628 +      default:
1629 +        the_event->err_msg =
1630 +          strdup( "Global error. thermodynamicIntegrationK unrecognized.\n" );
1631 +        return 0;
1632 +        break;
1633 +      }
1634 +      break;      
1635        // add more token cases here.
1636  
1637      }
# Line 1561 | Line 1693 | char* Globals::checkMe( void ){
1693      strcat( err, "\t->targetTemp\n" );
1694      have_err= 1;
1695    }
1564 –
1696    
1697    if(!have_minimizer)
1698      if( !have_ensemble ){

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