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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 1093 by tim, Wed Mar 17 14:22:59 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  
68 –
71   Globals::Globals(){
72    
73    int i;
# Line 120 | Line 122 | Globals::Globals(){
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  
134    strcpy( mixingRule,"standard");  //default mixing rules to standard.
135    usePBC = 1; //default  periodic boundry conditions to on
# Line 166 | 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  
# Line 1231 | Line 1238 | int Globals::globalAssign( event* the_event ){
1238            strdup( "Global error. zconsForcePolicy unrecognized.\n" );
1239          return 0;
1240          break;
1241 +      }
1242 +      break;
1243 +      
1244 +    case G_ZCONSGAP:
1245 +      switch( the_type ){
1246 +  
1247 +      case STRING:
1248 +        the_event->err_msg =
1249 +          strdup( "Global error. zcons_gap is not a double or int.\n" );
1250 +        return 0;
1251 +        break;
1252 +  
1253 +      case DOUBLE:
1254 +        zcons_gap = the_event->evt.asmt.rhs.dval;
1255 +        have_zcons_gap= 1;
1256 +        return 1;
1257 +        break;
1258 +  
1259 +      case INT:
1260 +        zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1261 +        have_zcons_gap= 1;
1262 +        return 1;
1263 +        break;
1264 +  
1265 +      default:
1266 +        the_event->err_msg =
1267 +          strdup( "Global error. zcons_gap unrecognized.\n" );
1268 +        return 0;
1269 +        break;
1270 +      }
1271 +      break;
1272 +
1273 +    case G_ZCONSFIXTIME:
1274 +      switch( the_type ){
1275 +  
1276 +      case STRING:
1277 +        the_event->err_msg =
1278 +          strdup( "Global error. zcons_fixtime is not a double or int.\n" );
1279 +        return 0;
1280 +        break;
1281 +  
1282 +      case DOUBLE:
1283 +        zcons_fixtime= the_event->evt.asmt.rhs.dval;
1284 +        have_zcons_fixtime= 1;
1285 +        return 1;
1286 +        break;
1287 +  
1288 +      case INT:
1289 +        zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1290 +        have_zcons_fixtime= 1;
1291 +        return 1;
1292 +        break;
1293 +  
1294 +      default:
1295 +        the_event->err_msg =
1296 +          strdup( "Global error. zcons_fixtime unrecognized.\n" );
1297 +        return 0;
1298 +        break;
1299        }
1300        break;
1301  
1302 +    case G_ZCONSUSINGSMD:
1303 +      switch( the_type ){
1304 +  
1305 +      case STRING:
1306 +        the_event->err_msg =
1307 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1308 +        return 0;
1309 +        break;
1310 +  
1311 +      case DOUBLE:
1312 +        the_event->err_msg =
1313 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1314 +        return 0;
1315 +        break;
1316 +  
1317 +      case INT:
1318 +        zcons_using_smd= the_event->evt.asmt.rhs.ival;
1319 +        have_zcons_using_smd= 1;
1320 +        return 1;
1321 +        break;
1322 +  
1323 +      default:
1324 +        the_event->err_msg =
1325 +          strdup( "Global error. zcons_usingsmd unrecognized.\n" );
1326 +        return 0;
1327 +        break;
1328 +      }
1329 +      break;
1330 +      
1331      case G_MINIMIZER:
1332        switch( the_type ){
1333  
# Line 1325 | Line 1419 | int Globals::globalAssign( event* the_event ){
1419        }
1420        break;
1421  
1422 <    case G_MIN_RESETFRQ:
1422 >    case G_MIN_STEPSIZE:
1423        switch( the_type ){
1424  
1425        case STRING:
# Line 1335 | Line 1429 | int Globals::globalAssign( event* the_event ){
1429          break;
1430          
1431        case DOUBLE:
1432 <        minimizer_resetfrq= the_event->evt.asmt.rhs.dval;
1433 <        have_minimizer_resetfrq = 1;
1432 >        minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1433 >        have_minimizer_stepsize = 1;
1434          return 1;
1435          break;
1436          
1437        case INT:
1438 <        minimizer_resetfrq= the_event->evt.asmt.rhs.ival;
1439 <        have_minimizer_resetfrq = 1;
1438 >        minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1439 >        have_minimizer_stepsize = 1;
1440          return 1;
1441          break;
1442          

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