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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 957 by gezelter, Mon Jan 19 16:08:21 2004 UTC vs.
Revision 1135 by mmeineke, Mon Apr 26 21:16:07 2004 UTC

# Line 56 | Line 56
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_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  
60 –
71   Globals::Globals(){
72    
73    int i;
# Line 109 | Line 119 | Globals::Globals(){
119    addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
120    addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
121    addHash( "LJrcut",                               G_LJRCUT);
122 <        
123 <        
124 <  // define some default values
122 >  addHash( "minimizer", G_MINIMIZER);
123 >  addHash( "minMaxIter", G_MIN_MAXITER);
124 >  addHash( "minWriteFrq", G_MIN_WRITEFRQ);
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 >  addHash( "zconsGap", G_ZCONSGAP);
131 >  addHash( "zconsFixtime", G_ZCONSFIXTIME);
132 >    addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
133  
134    strcpy( mixingRule,"standard");  //default mixing rules to standard.
135    usePBC = 1; //default  periodic boundry conditions to on
136    useRF  = 0;
137 <  useInitTime = 1; // default to pull init time from the init file
138 <  useInitXSstate = 1; // default to pull the extended state from the init file
137 >  useInitTime = 0; // default to pull init time from the init file
138 >  useInitXSstate = 0; // default to pull the extended state from the init file
139    orthoBoxTolerance = 1E-6;
140  
141    have_force_field =  0;
# Line 152 | Line 170 | Globals::Globals(){
170    have_n_zConstraints = 0;
171    have_zConstraints   = 0;
172    have_zcons_tol = 0;
173 +  have_zcons_gap = 0;
174 +  have_zcons_fixtime = 0;
175 +  have_zcons_using_smd = 0;  
176    have_seed = 0;
177    have_ljrcut = 0;
178 +  have_minimizer = 0;
179 +  have_minimizer_maxiteration = 0;
180 +  have_minimizer_writefrq = 0;
181 +  have_minimizer_stepsize = 0;
182 +  have_minimizer_ftol = 0;
183 +  have_minimizer_gtol = 0;
184 +  have_minimizer_ls_tol = 0;
185 +  have_minimizer_ls_maxiteration = 0;
186 +
187  
188   }
189  
# Line 1219 | Line 1249 | int Globals::globalAssign( event* the_event ){
1249          break;
1250        }
1251        break;
1252 +      
1253 +    case G_ZCONSGAP:
1254 +      switch( the_type ){
1255 +  
1256 +      case STRING:
1257 +        the_event->err_msg =
1258 +          strdup( "Global error. zcons_gap is not a double or int.\n" );
1259 +        return 0;
1260 +        break;
1261 +  
1262 +      case DOUBLE:
1263 +        zcons_gap = the_event->evt.asmt.rhs.dval;
1264 +        have_zcons_gap= 1;
1265 +        return 1;
1266 +        break;
1267 +  
1268 +      case INT:
1269 +        zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1270 +        have_zcons_gap= 1;
1271 +        return 1;
1272 +        break;
1273 +  
1274 +      default:
1275 +        the_event->err_msg =
1276 +          strdup( "Global error. zcons_gap unrecognized.\n" );
1277 +        return 0;
1278 +        break;
1279 +      }
1280 +      break;
1281 +
1282 +    case G_ZCONSFIXTIME:
1283 +      switch( the_type ){
1284 +  
1285 +      case STRING:
1286 +        the_event->err_msg =
1287 +          strdup( "Global error. zcons_fixtime is not a double or int.\n" );
1288 +        return 0;
1289 +        break;
1290 +  
1291 +      case DOUBLE:
1292 +        zcons_fixtime= the_event->evt.asmt.rhs.dval;
1293 +        have_zcons_fixtime= 1;
1294 +        return 1;
1295 +        break;
1296 +  
1297 +      case INT:
1298 +        zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1299 +        have_zcons_fixtime= 1;
1300 +        return 1;
1301 +        break;
1302 +  
1303 +      default:
1304 +        the_event->err_msg =
1305 +          strdup( "Global error. zcons_fixtime unrecognized.\n" );
1306 +        return 0;
1307 +        break;
1308 +      }
1309 +      break;
1310 +
1311 +    case G_ZCONSUSINGSMD:
1312 +      switch( the_type ){
1313 +  
1314 +      case STRING:
1315 +        the_event->err_msg =
1316 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1317 +        return 0;
1318 +        break;
1319 +  
1320 +      case DOUBLE:
1321 +        the_event->err_msg =
1322 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1323 +        return 0;
1324 +        break;
1325 +  
1326 +      case INT:
1327 +        zcons_using_smd= the_event->evt.asmt.rhs.ival;
1328 +        have_zcons_using_smd= 1;
1329 +        return 1;
1330 +        break;
1331 +  
1332 +      default:
1333 +        the_event->err_msg =
1334 +          strdup( "Global error. zcons_usingsmd unrecognized.\n" );
1335 +        return 0;
1336 +        break;
1337 +      }
1338 +      break;
1339 +      
1340 +    case G_MINIMIZER:
1341 +      switch( the_type ){
1342 +
1343 +      case STRING:
1344 +        strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1345 +
1346 +        for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1347 +          zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1348 +        }
1349 +        have_minimizer= 1;
1350 +        return 1;
1351 +        break;
1352 +        
1353 +      case DOUBLE:
1354 +        the_event->err_msg =
1355 +          strdup( "Global error. minimizer_name is not a double or int.\n" );
1356 +        return 0;
1357 +        break;
1358 +        
1359 +      case INT:
1360 +        the_event->err_msg =
1361 +          strdup( "Global error. minimizer_name is not a double or int.\n" );
1362 +        return 0;
1363 +        break;
1364 +        
1365 +      default:
1366 +        the_event->err_msg =
1367 +          strdup( "Global error. minimizer_name unrecognized.\n" );
1368 +        return 0;
1369 +        break;
1370 +      }
1371 +      break;
1372 +
1373 +    case G_MIN_MAXITER:
1374 +      switch( the_type ){
1375 +
1376 +      case STRING:
1377 +        the_event->err_msg =
1378 +          strdup( "Global error. minimizer_maxiteration is not a double or int.\n" );
1379 +        return 1;
1380 +        break;
1381 +        
1382 +      case DOUBLE:
1383 +        minimizer_maxiteration = the_event->evt.asmt.rhs.dval;
1384 +        have_minimizer_maxiteration = 1;
1385 +        return 1;
1386 +        break;
1387 +        
1388 +      case INT:
1389 +        minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1390 +        have_minimizer_maxiteration = 1;
1391 +        return 1;
1392 +        break;
1393 +        
1394 +      default:
1395 +        the_event->err_msg =
1396 +          strdup( "Global error. minimizer_maxiteration unrecognized.\n" );
1397 +        return 0;
1398 +        break;
1399 +      }
1400 +      break;
1401 +      
1402 +    case G_MIN_WRITEFRQ:
1403 +      switch( the_type ){
1404 +
1405 +      case STRING:
1406 +        the_event->err_msg =
1407 +          strdup( "Global error. minimizer_writefrq is not a double or int.\n" );
1408 +        return 1;
1409 +        break;
1410 +        
1411 +      case DOUBLE:
1412 +        minimizer_writefrq= the_event->evt.asmt.rhs.dval;
1413 +        have_minimizer_writefrq = 1;
1414 +        return 1;
1415 +        break;
1416 +        
1417 +      case INT:
1418 +        minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1419 +        have_minimizer_writefrq = 1;
1420 +        return 1;
1421 +        break;
1422 +        
1423 +      default:
1424 +        the_event->err_msg =
1425 +          strdup( "Global error. minimizer_writefrq unrecognized.\n" );
1426 +        return 0;
1427 +        break;
1428 +      }
1429 +      break;
1430 +
1431 +    case G_MIN_STEPSIZE:
1432 +      switch( the_type ){
1433 +
1434 +      case STRING:
1435 +        the_event->err_msg =
1436 +          strdup( "Global error. minimizer_resetfrq is not a double or int.\n" );
1437 +        return 1;
1438 +        break;
1439 +        
1440 +      case DOUBLE:
1441 +        minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1442 +        have_minimizer_stepsize = 1;
1443 +        return 1;
1444 +        break;
1445 +        
1446 +      case INT:
1447 +        minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1448 +        have_minimizer_stepsize = 1;
1449 +        return 1;
1450 +        break;
1451 +        
1452 +      default:
1453 +        the_event->err_msg =
1454 +          strdup( "Global error. minimizer_resetfrq unrecognized.\n" );
1455 +        return 0;
1456 +        break;
1457 +      }
1458 +      break;      
1459 +
1460 +    case G_MIN_FTOL:
1461 +      switch( the_type ){
1462 +
1463 +      case STRING:
1464 +        the_event->err_msg =
1465 +          strdup( "Global error. minimizer_ftol is not a double or int.\n" );
1466 +        return 1;
1467 +        break;
1468 +        
1469 +      case DOUBLE:
1470 +        minimizer_ftol= the_event->evt.asmt.rhs.dval;
1471 +        have_minimizer_ftol = 1;
1472 +        return 1;
1473 +        break;
1474 +        
1475 +      case INT:
1476 +        minimizer_ftol= the_event->evt.asmt.rhs.ival;
1477 +        have_minimizer_ftol = 1;
1478 +        return 1;
1479 +        break;
1480 +        
1481 +      default:
1482 +        the_event->err_msg =
1483 +          strdup( "Global error. minimizer_ftol unrecognized.\n" );
1484 +        return 0;
1485 +        break;
1486 +      }
1487 +      break;
1488 +      
1489 +    case G_MIN_GTOL:
1490 +      switch( the_type ){
1491 +
1492 +      case STRING:
1493 +        the_event->err_msg =
1494 +          strdup( "Global error. minimizer_gtol is not a double or int.\n" );
1495 +        return 1;
1496 +        break;
1497 +        
1498 +      case DOUBLE:
1499 +        minimizer_gtol= the_event->evt.asmt.rhs.dval;
1500 +        have_minimizer_gtol = 1;
1501 +        return 1;
1502 +        break;
1503 +        
1504 +      case INT:
1505 +        minimizer_gtol= the_event->evt.asmt.rhs.ival;
1506 +        have_minimizer_gtol = 1;
1507 +        return 1;
1508 +        break;
1509 +        
1510 +      default:
1511 +        the_event->err_msg =
1512 +          strdup( "Global error. minimizer_gtol unrecognized.\n" );
1513 +        return 0;
1514 +        break;
1515 +      }
1516 +      break;
1517 +      
1518 +    case G_MIN_LSMAXITER:
1519 +      switch( the_type ){
1520 +
1521 +      case STRING:
1522 +        the_event->err_msg =
1523 +          strdup( "Global error. minimizer_ls_maxiteration is not a double or int.\n" );
1524 +        return 1;
1525 +        break;
1526 +        
1527 +      case DOUBLE:
1528 +        minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval;
1529 +        have_minimizer_ls_maxiteration = 1;
1530 +        return 1;
1531 +        break;
1532 +        
1533 +      case INT:
1534 +        minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1535 +        have_minimizer_ls_maxiteration = 1;
1536 +        return 1;
1537 +        break;
1538 +        
1539 +      default:
1540 +        the_event->err_msg =
1541 +          strdup( "Global error. minimizer_ls_maxiteration unrecognized.\n" );
1542 +        return 0;
1543 +        break;
1544 +      }
1545 +      break;      
1546 +
1547 +    case G_MIN_LSTOL:
1548 +      switch( the_type ){
1549 +
1550 +      case STRING:
1551 +        the_event->err_msg =
1552 +          strdup( "Global error. minimizer_ls_tol is not a double or int.\n" );
1553 +        return 1;
1554 +        break;
1555 +        
1556 +      case DOUBLE:
1557 +        minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1558 +        have_minimizer_ls_tol = 1;
1559 +        return 1;
1560 +        break;
1561 +        
1562 +      case INT:
1563 +        minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1564 +        have_minimizer_ls_tol = 1;
1565 +        return 1;
1566 +        break;
1567 +        
1568 +      default:
1569 +        the_event->err_msg =
1570 +          strdup( "Global error. minimizer_ls_tol unrecognized.\n" );
1571 +        return 0;
1572 +        break;
1573 +      }
1574 +      break;
1575 +      
1576        // add more token cases here.
1577      case G_SEED:
1578        switch( the_type ){
# Line 1311 | Line 1665 | char* Globals::checkMe( void ){
1665      have_err= 1;
1666    }
1667    
1668 <  if( !have_ensemble ){
1669 <    strcat( err, "\t->ensemble\n" );
1670 <    have_err= 1;
1671 <  }
1668 >  if(!have_minimizer)
1669 >    if( !have_ensemble ){
1670 >      strcat( err, "\t->ensemble\n" );
1671 >      have_err= 1;
1672 >    }
1673    
1674    if( !have_dt ){
1675      strcat( err, "\t->dt\n" );

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