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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1031 by tim, Fri Feb 6 18:58:06 2004 UTC vs.
Revision 1137 by gezelter, Wed Apr 28 21:39:12 2004 UTC

# Line 59 | Line 59
59   #define G_MINIMIZER 38
60   #define G_MIN_MAXITER 39
61   #define G_MIN_WRITEFRQ 40
62 < #define G_MIN_RESETFRQ 41
62 > #define G_MIN_STEPSIZE 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 + #define G_ZCONSGAP 46
68 + #define G_ZCONSFIXTIME 47
69 + #define G_ZCONSUSINGSMD 48
70 + #define G_USEMOLECULARCUTOFFS 49
71  
68 –
72   Globals::Globals(){
73    
74    int i;
# Line 120 | Line 123 | Globals::Globals(){
123    addHash( "minimizer", G_MINIMIZER);
124    addHash( "minMaxIter", G_MIN_MAXITER);
125    addHash( "minWriteFrq", G_MIN_WRITEFRQ);
126 <  addHash( "minResetFrq", G_MIN_RESETFRQ);
126 >  addHash( "minStepSize", G_MIN_STEPSIZE);
127    addHash( "minFTol", G_MIN_FTOL);
128    addHash( "minGTol", G_MIN_GTOL);
129    addHash( "minLSTol", G_MIN_LSTOL);
130    addHash( "minLSMaxIter", G_MIN_LSMAXITER);
131 <  
131 >  addHash( "zconsGap", G_ZCONSGAP);
132 >  addHash( "zconsFixtime", G_ZCONSFIXTIME);
133 >  addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
134 >  addHash( "useMolecularCutoffs", G_USEMOLECULARCUTOFFS);
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 >  useMolecularCutoffs = 0;
140 >  useInitTime = 0; // default to pull init time from the init file
141 >  useInitXSstate = 0; // default to pull the extended state from the init file
142    orthoBoxTolerance = 1E-6;
143  
144    have_force_field =  0;
# Line 166 | Line 173 | Globals::Globals(){
173    have_n_zConstraints = 0;
174    have_zConstraints   = 0;
175    have_zcons_tol = 0;
176 +  have_zcons_gap = 0;
177 +  have_zcons_fixtime = 0;
178 +  have_zcons_using_smd = 0;  
179    have_seed = 0;
180    have_ljrcut = 0;
181 +  have_minimizer = 0;
182 +  have_minimizer_maxiteration = 0;
183 +  have_minimizer_writefrq = 0;
184 +  have_minimizer_stepsize = 0;
185 +  have_minimizer_ftol = 0;
186 +  have_minimizer_gtol = 0;
187 +  have_minimizer_ls_tol = 0;
188 +  have_minimizer_ls_maxiteration = 0;
189 +  have_use_molecular_cutoffs = 0;
190  
191   }
192  
# Line 1052 | Line 1071 | int Globals::globalAssign( event* the_event ){
1071        
1072        the_event->err_msg =
1073          strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
1074 +      return 0;
1075 +      break;
1076 +
1077 +    case G_USEMOLECULARCUTOFFS:
1078 +      if( the_type == STRING ){
1079 +        
1080 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useMolecularCutoffs = 1;
1081 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useMolecularCutoffs = 0;
1082 +        else{
1083 +          the_event->err_msg =
1084 +            strdup( "Global error. useMolecularCutoffs was not \"true\" or \"false\".\n" );
1085 +          return 0;
1086 +        }
1087 +        return 1;
1088 +      }
1089 +      
1090 +      the_event->err_msg =
1091 +        strdup( "Global error. useMolecularCutoffs was not \"true\" or \"false\".\n" );
1092        return 0;
1093        break;
1094  
# Line 1233 | Line 1270 | int Globals::globalAssign( event* the_event ){
1270          break;
1271        }
1272        break;
1273 +      
1274 +    case G_ZCONSGAP:
1275 +      switch( the_type ){
1276 +  
1277 +      case STRING:
1278 +        the_event->err_msg =
1279 +          strdup( "Global error. zcons_gap is not a double or int.\n" );
1280 +        return 0;
1281 +        break;
1282 +  
1283 +      case DOUBLE:
1284 +        zcons_gap = the_event->evt.asmt.rhs.dval;
1285 +        have_zcons_gap= 1;
1286 +        return 1;
1287 +        break;
1288 +  
1289 +      case INT:
1290 +        zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1291 +        have_zcons_gap= 1;
1292 +        return 1;
1293 +        break;
1294 +  
1295 +      default:
1296 +        the_event->err_msg =
1297 +          strdup( "Global error. zcons_gap unrecognized.\n" );
1298 +        return 0;
1299 +        break;
1300 +      }
1301 +      break;
1302  
1303 +    case G_ZCONSFIXTIME:
1304 +      switch( the_type ){
1305 +  
1306 +      case STRING:
1307 +        the_event->err_msg =
1308 +          strdup( "Global error. zcons_fixtime is not a double or int.\n" );
1309 +        return 0;
1310 +        break;
1311 +  
1312 +      case DOUBLE:
1313 +        zcons_fixtime= the_event->evt.asmt.rhs.dval;
1314 +        have_zcons_fixtime= 1;
1315 +        return 1;
1316 +        break;
1317 +  
1318 +      case INT:
1319 +        zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1320 +        have_zcons_fixtime= 1;
1321 +        return 1;
1322 +        break;
1323 +  
1324 +      default:
1325 +        the_event->err_msg =
1326 +          strdup( "Global error. zcons_fixtime unrecognized.\n" );
1327 +        return 0;
1328 +        break;
1329 +      }
1330 +      break;
1331 +
1332 +    case G_ZCONSUSINGSMD:
1333 +      switch( the_type ){
1334 +  
1335 +      case STRING:
1336 +        the_event->err_msg =
1337 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1338 +        return 0;
1339 +        break;
1340 +  
1341 +      case DOUBLE:
1342 +        the_event->err_msg =
1343 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1344 +        return 0;
1345 +        break;
1346 +  
1347 +      case INT:
1348 +        zcons_using_smd= the_event->evt.asmt.rhs.ival;
1349 +        have_zcons_using_smd= 1;
1350 +        return 1;
1351 +        break;
1352 +  
1353 +      default:
1354 +        the_event->err_msg =
1355 +          strdup( "Global error. zcons_usingsmd unrecognized.\n" );
1356 +        return 0;
1357 +        break;
1358 +      }
1359 +      break;
1360 +      
1361      case G_MINIMIZER:
1362        switch( the_type ){
1363  
# Line 1325 | Line 1449 | int Globals::globalAssign( event* the_event ){
1449        }
1450        break;
1451  
1452 <    case G_MIN_RESETFRQ:
1452 >    case G_MIN_STEPSIZE:
1453        switch( the_type ){
1454  
1455        case STRING:
# Line 1335 | Line 1459 | int Globals::globalAssign( event* the_event ){
1459          break;
1460          
1461        case DOUBLE:
1462 <        minimizer_resetfrq= the_event->evt.asmt.rhs.dval;
1463 <        have_minimizer_resetfrq = 1;
1462 >        minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1463 >        have_minimizer_stepsize = 1;
1464          return 1;
1465          break;
1466          
1467        case INT:
1468 <        minimizer_resetfrq= the_event->evt.asmt.rhs.ival;
1469 <        have_minimizer_resetfrq = 1;
1468 >        minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1469 >        have_minimizer_stepsize = 1;
1470          return 1;
1471          break;
1472          
# Line 1562 | Line 1686 | char* Globals::checkMe( void ){
1686      have_err= 1;
1687    }
1688    
1689 <  if( !have_ensemble ){
1690 <    strcat( err, "\t->ensemble\n" );
1691 <    have_err= 1;
1692 <  }
1689 >  if(!have_minimizer)
1690 >    if( !have_ensemble ){
1691 >      strcat( err, "\t->ensemble\n" );
1692 >      have_err= 1;
1693 >    }
1694    
1695    if( !have_dt ){
1696      strcat( err, "\t->dt\n" );

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