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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC vs.
Revision 1137 by gezelter, Wed Apr 28 21:39:12 2004 UTC

# Line 17 | Line 17
17   */
18  
19   //required parameters
20 < #define G_FORCEFIELD  1
21 < #define G_NCOMPONENTS 2
22 < #define G_TARGETTEMP  3
23 < #define G_ENSEMBLE    4
24 < #define G_DT          5
25 < #define G_RUNTIME     6
20 > #define G_FORCEFIELD         1
21 > #define G_NCOMPONENTS        2
22 > #define G_TARGETTEMP         3
23 > #define G_ENSEMBLE           4
24 > #define G_DT                 5
25 > #define G_RUNTIME            6
26  
27   //optional parameters
28 < #define G_INITIALCONFIG   7
29 < #define G_FINALCONFIG     8
30 < #define G_NMOL            9
31 < #define G_DENSITY        10
32 < #define G_BOX            11
33 < #define G_BOXX           12
34 < #define G_BOXY           13
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
45 < #define G_USERF          24
46 < #define G_TARGETPRESSURE 25
47 < #define G_TAUTHERMOSTAT  26
48 < #define G_TAUBAROSTAT    27
49 < #define G_ZCONSTIME      28
50 < #define G_NZCONSTRAINTS  29
51 < #define G_ZCONSTOL       30
52 < #define G_ZCONSFORCEPOLICY 31
53 < #define G_SEED           32
54 < #define G_RESETTIME      33
55 < #define G_USEINITTIME    34
56 < #define G_USEINIT_XS_STATE 35
28 > #define G_INITIALCONFIG      7
29 > #define G_FINALCONFIG        8
30 > #define G_NMOL               9
31 > #define G_DENSITY           10
32 > #define G_BOX               11
33 > #define G_BOXX              12
34 > #define G_BOXY              13
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
45 > #define G_USERF             24
46 > #define G_TARGETPRESSURE    25
47 > #define G_TAUTHERMOSTAT     26
48 > #define G_TAUBAROSTAT       27
49 > #define G_ZCONSTIME         28
50 > #define G_NZCONSTRAINTS     29
51 > #define G_ZCONSTOL          30
52 > #define G_ZCONSFORCEPOLICY  31
53 > #define G_SEED              32
54 > #define G_RESETTIME         33
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_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  
59 –
72   Globals::Globals(){
73    
74    int i;
# Line 107 | Line 119 | Globals::Globals(){
119    addHash( "useInitialTime",                       G_USEINITTIME);
120    addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
121    addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
122 <        
123 <        
124 <  // define some default values
122 >  addHash( "LJrcut",                               G_LJRCUT);
123 >  addHash( "minimizer", G_MINIMIZER);
124 >  addHash( "minMaxIter", G_MIN_MAXITER);
125 >  addHash( "minWriteFrq", G_MIN_WRITEFRQ);
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 >  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 150 | 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 828 | Line 864 | int Globals::globalAssign( event* the_event ){
864          break;
865        }
866        break;
867 +
868 +    case G_LJRCUT:
869 +      switch( the_type ){
870 +        
871 +      case STRING:
872 +        the_event->err_msg =
873 +          strdup( "Global error. LJrcut is not a double or int.\n" );
874 +        return 0;
875 +        break;
876 +        
877 +      case DOUBLE:
878 +        LJrcut = the_event->evt.asmt.rhs.dval;
879 +        have_ljrcut = 1;
880 +        return 1;
881 +        break;
882 +        
883 +      case INT:
884 +        LJrcut = (double)the_event->evt.asmt.rhs.ival;
885 +        have_ljrcut = 1;
886 +        return 1;
887 +        break;
888 +        
889 +      default:
890 +        the_event->err_msg =
891 +          strdup( "Global error. LJrcut unrecognized.\n" );
892 +        return 0;
893 +        break;
894 +      }
895 +      break;
896        
897      case G_ECR:
898        switch( the_type ){
# Line 1006 | 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 1185 | Line 1268 | int Globals::globalAssign( event* the_event ){
1268            strdup( "Global error. zconsForcePolicy unrecognized.\n" );
1269          return 0;
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 +
1364 +      case STRING:
1365 +        strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1366 +
1367 +        for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1368 +          zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1369 +        }
1370 +        have_minimizer= 1;
1371 +        return 1;
1372 +        break;
1373 +        
1374 +      case DOUBLE:
1375 +        the_event->err_msg =
1376 +          strdup( "Global error. minimizer_name is not a double or int.\n" );
1377 +        return 0;
1378 +        break;
1379 +        
1380 +      case INT:
1381 +        the_event->err_msg =
1382 +          strdup( "Global error. minimizer_name is not a double or int.\n" );
1383 +        return 0;
1384 +        break;
1385 +        
1386 +      default:
1387 +        the_event->err_msg =
1388 +          strdup( "Global error. minimizer_name unrecognized.\n" );
1389 +        return 0;
1390 +        break;
1391 +      }
1392 +      break;
1393 +
1394 +    case G_MIN_MAXITER:
1395 +      switch( the_type ){
1396 +
1397 +      case STRING:
1398 +        the_event->err_msg =
1399 +          strdup( "Global error. minimizer_maxiteration is not a double or int.\n" );
1400 +        return 1;
1401 +        break;
1402 +        
1403 +      case DOUBLE:
1404 +        minimizer_maxiteration = the_event->evt.asmt.rhs.dval;
1405 +        have_minimizer_maxiteration = 1;
1406 +        return 1;
1407 +        break;
1408 +        
1409 +      case INT:
1410 +        minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1411 +        have_minimizer_maxiteration = 1;
1412 +        return 1;
1413 +        break;
1414 +        
1415 +      default:
1416 +        the_event->err_msg =
1417 +          strdup( "Global error. minimizer_maxiteration unrecognized.\n" );
1418 +        return 0;
1419 +        break;
1420 +      }
1421 +      break;
1422 +      
1423 +    case G_MIN_WRITEFRQ:
1424 +      switch( the_type ){
1425 +
1426 +      case STRING:
1427 +        the_event->err_msg =
1428 +          strdup( "Global error. minimizer_writefrq is not a double or int.\n" );
1429 +        return 1;
1430 +        break;
1431 +        
1432 +      case DOUBLE:
1433 +        minimizer_writefrq= the_event->evt.asmt.rhs.dval;
1434 +        have_minimizer_writefrq = 1;
1435 +        return 1;
1436 +        break;
1437 +        
1438 +      case INT:
1439 +        minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1440 +        have_minimizer_writefrq = 1;
1441 +        return 1;
1442 +        break;
1443 +        
1444 +      default:
1445 +        the_event->err_msg =
1446 +          strdup( "Global error. minimizer_writefrq unrecognized.\n" );
1447 +        return 0;
1448 +        break;
1449 +      }
1450 +      break;
1451 +
1452 +    case G_MIN_STEPSIZE:
1453 +      switch( the_type ){
1454 +
1455 +      case STRING:
1456 +        the_event->err_msg =
1457 +          strdup( "Global error. minimizer_resetfrq is not a double or int.\n" );
1458 +        return 1;
1459 +        break;
1460 +        
1461 +      case DOUBLE:
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_stepsize= the_event->evt.asmt.rhs.ival;
1469 +        have_minimizer_stepsize = 1;
1470 +        return 1;
1471 +        break;
1472 +        
1473 +      default:
1474 +        the_event->err_msg =
1475 +          strdup( "Global error. minimizer_resetfrq unrecognized.\n" );
1476 +        return 0;
1477 +        break;
1478 +      }
1479 +      break;      
1480 +
1481 +    case G_MIN_FTOL:
1482 +      switch( the_type ){
1483 +
1484 +      case STRING:
1485 +        the_event->err_msg =
1486 +          strdup( "Global error. minimizer_ftol is not a double or int.\n" );
1487 +        return 1;
1488 +        break;
1489 +        
1490 +      case DOUBLE:
1491 +        minimizer_ftol= the_event->evt.asmt.rhs.dval;
1492 +        have_minimizer_ftol = 1;
1493 +        return 1;
1494 +        break;
1495 +        
1496 +      case INT:
1497 +        minimizer_ftol= the_event->evt.asmt.rhs.ival;
1498 +        have_minimizer_ftol = 1;
1499 +        return 1;
1500 +        break;
1501 +        
1502 +      default:
1503 +        the_event->err_msg =
1504 +          strdup( "Global error. minimizer_ftol unrecognized.\n" );
1505 +        return 0;
1506 +        break;
1507 +      }
1508 +      break;
1509 +      
1510 +    case G_MIN_GTOL:
1511 +      switch( the_type ){
1512 +
1513 +      case STRING:
1514 +        the_event->err_msg =
1515 +          strdup( "Global error. minimizer_gtol is not a double or int.\n" );
1516 +        return 1;
1517 +        break;
1518 +        
1519 +      case DOUBLE:
1520 +        minimizer_gtol= the_event->evt.asmt.rhs.dval;
1521 +        have_minimizer_gtol = 1;
1522 +        return 1;
1523 +        break;
1524 +        
1525 +      case INT:
1526 +        minimizer_gtol= the_event->evt.asmt.rhs.ival;
1527 +        have_minimizer_gtol = 1;
1528 +        return 1;
1529 +        break;
1530 +        
1531 +      default:
1532 +        the_event->err_msg =
1533 +          strdup( "Global error. minimizer_gtol unrecognized.\n" );
1534 +        return 0;
1535 +        break;
1536 +      }
1537 +      break;
1538 +      
1539 +    case G_MIN_LSMAXITER:
1540 +      switch( the_type ){
1541 +
1542 +      case STRING:
1543 +        the_event->err_msg =
1544 +          strdup( "Global error. minimizer_ls_maxiteration is not a double or int.\n" );
1545 +        return 1;
1546 +        break;
1547 +        
1548 +      case DOUBLE:
1549 +        minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval;
1550 +        have_minimizer_ls_maxiteration = 1;
1551 +        return 1;
1552 +        break;
1553 +        
1554 +      case INT:
1555 +        minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1556 +        have_minimizer_ls_maxiteration = 1;
1557 +        return 1;
1558 +        break;
1559 +        
1560 +      default:
1561 +        the_event->err_msg =
1562 +          strdup( "Global error. minimizer_ls_maxiteration unrecognized.\n" );
1563 +        return 0;
1564 +        break;
1565 +      }
1566 +      break;      
1567 +
1568 +    case G_MIN_LSTOL:
1569 +      switch( the_type ){
1570 +
1571 +      case STRING:
1572 +        the_event->err_msg =
1573 +          strdup( "Global error. minimizer_ls_tol is not a double or int.\n" );
1574 +        return 1;
1575 +        break;
1576 +        
1577 +      case DOUBLE:
1578 +        minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1579 +        have_minimizer_ls_tol = 1;
1580 +        return 1;
1581 +        break;
1582 +        
1583 +      case INT:
1584 +        minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1585 +        have_minimizer_ls_tol = 1;
1586 +        return 1;
1587 +        break;
1588 +        
1589 +      default:
1590 +        the_event->err_msg =
1591 +          strdup( "Global error. minimizer_ls_tol unrecognized.\n" );
1592 +        return 0;
1593 +        break;
1594 +      }
1595 +      break;
1596 +      
1597        // add more token cases here.
1598      case G_SEED:
1599        switch( the_type ){
# Line 1279 | 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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