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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1091 by tim, Tue Mar 16 19:22:56 2004 UTC vs.
Revision 1135 by mmeineke, Mon Apr 26 21:16:07 2004 UTC

# Line 66 | Line 66
66   #define G_MIN_LSMAXITER 45
67   #define G_ZCONSGAP 46
68   #define G_ZCONSFIXTIME 47
69 + #define G_ZCONSUSINGSMD 48
70  
71   Globals::Globals(){
72    
# Line 128 | Line 129 | Globals::Globals(){
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 168 | 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 1289 | Line 1303 | int Globals::globalAssign( event* the_event ){
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        
# Line 1621 | Line 1664 | char* Globals::checkMe( void ){
1664      strcat( err, "\t->targetTemp\n" );
1665      have_err= 1;
1666    }
1624 –
1667    
1668    if(!have_minimizer)
1669      if( !have_ensemble ){

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