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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 1135 by mmeineke, Mon Apr 26 21:16:07 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
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 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 +  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  
190   Globals::~Globals(){
# Line 1231 | Line 1247 | int Globals::globalAssign( event* the_event ){
1247            strdup( "Global error. zconsForcePolicy unrecognized.\n" );
1248          return 0;
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  
# Line 1325 | Line 1428 | int Globals::globalAssign( event* the_event ){
1428        }
1429        break;
1430  
1431 <    case G_MIN_RESETFRQ:
1431 >    case G_MIN_STEPSIZE:
1432        switch( the_type ){
1433  
1434        case STRING:
# Line 1335 | Line 1438 | int Globals::globalAssign( event* the_event ){
1438          break;
1439          
1440        case DOUBLE:
1441 <        minimizer_resetfrq= the_event->evt.asmt.rhs.dval;
1442 <        have_minimizer_resetfrq = 1;
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_resetfrq= the_event->evt.asmt.rhs.ival;
1448 <        have_minimizer_resetfrq = 1;
1447 >        minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1448 >        have_minimizer_stepsize = 1;
1449          return 1;
1450          break;
1451          
# Line 1561 | Line 1664 | char* Globals::checkMe( void ){
1664      strcat( err, "\t->targetTemp\n" );
1665      have_err= 1;
1666    }
1564 –
1667    
1668    if(!have_minimizer)
1669      if( !have_ensemble ){

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