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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 481 by gezelter, Tue Apr 8 21:35:49 2003 UTC vs.
Revision 689 by tim, Tue Aug 12 19:56:49 2003 UTC

# Line 44 | Line 44
44   #define G_EST            23
45   #define G_USERF          24
46   #define G_TARGETPRESSURE 25
47 < #define G_QMASS          26
48 < #define G_TAUTHERMOSTAT  27
49 < #define G_TAUBAROSTAT    28
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  
51 –
53   Globals::Globals(){
54    
55    int i;
# Line 85 | Line 86 | Globals::Globals(){
86    addHash( "electrostaticSkinThickness",           G_EST );
87    addHash( "useReactionField",                     G_USERF );
88    addHash( "targetPressure",                       G_TARGETPRESSURE);
88 –  addHash( "qMass",                                G_QMASS);
89    addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
90    addHash( "tauBarostat",                          G_TAUBAROSTAT);
91 <  
91 >  addHash( "zconsTime",                            G_ZCONSTIME);
92 >  addHash( "nZconstraints",                        G_NZCONSTRAINTS);
93 >  addHash( "zconsTol",                               G_ZCONSTOL);
94 >        
95    // define some default values
96  
97    strcpy( mixingRule,"standard");  //default mixing rules to standard.
# Line 121 | Line 124 | Globals::Globals(){
124    have_target_pressure =0;
125    have_q_mass =         0;
126    have_tau_thermostat = 0;
127 <  have_tau_barostat =   0;
128 < }
127 >  have_tau_barostat   = 0;
128 >  have_zcons_time     = 0;
129 >  have_n_zConstraints = 0;
130 >  have_zConstraints   = 0;
131 >  have_zcons_tol = 0;
132  
133 +
134 +  strcpy( initial_config, "./fooBar" );
135 +
136 + }
137 +
138   Globals::~Globals(){
139    int i;
140  
# Line 196 | Line 207 | int Globals::componentAssign( event* the_event ){
207    return 0;
208   }
209  
210 < int Globals::componentStartIndex( event* the_event ){
210 > int Globals::componentEnd( event* the_event ){
211  
212 <  current_component->startIndex( the_event->evt.si.array,
213 <                                 the_event->evt.si.n_elements );
212 >  the_event->err_msg = current_component->checkMe();
213 >  if( the_event->err_msg != NULL ) return 0;
214 >
215    return 1;
216   }
217  
218 < int Globals::componentEnd( event* the_event ){
218 > int Globals::newZconstraint( event* the_event ){
219 >  
220  
221 <  the_event->err_msg = current_component->checkMe();
221 >  int index = the_event->evt.blk_index;
222 >  char err[200];
223 >  current_zConstraint = new ZconStamp( index );
224 >  
225 >  have_zConstraints = 1;
226 >
227 >  if( have_n_zConstraints && index < n_zConstraints )
228 >    zConstraints[index] = current_zConstraint;
229 >  else{
230 >    if( have_n_zConstraints ){
231 >      sprintf( err, "Globals error, %d out of nZconstraints range",
232 >               index );
233 >      the_event->err_msg = strdup( err );
234 >      return 0;
235 >    }
236 >    else{
237 >      the_event->err_msg = strdup("Globals error, nZconstraints"
238 >                                  " not given before"
239 >                                  " first zConstraint declaration." );
240 >      return 0;
241 >    }
242 >  }  
243 >
244 >  return 1;
245 > }
246 >
247 >
248 >
249 > int Globals::zConstraintAssign( event* the_event ){
250 >
251 >  switch( the_event->evt.asmt.asmt_type ){
252 >    
253 >  case STRING:
254 >    return current_zConstraint->assignString( the_event->evt.asmt.lhs,
255 >                                              the_event->evt.asmt.rhs.sval,
256 >                                              &(the_event->err_msg));
257 >    break;
258 >    
259 >  case DOUBLE:
260 >    return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
261 >                                              the_event->evt.asmt.rhs.dval,
262 >                                              &(the_event->err_msg));
263 >    break;
264 >    
265 >  case INT:
266 >    return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
267 >                                           the_event->evt.asmt.rhs.ival,
268 >                                           &(the_event->err_msg));
269 >    break;
270 >    
271 >  default:
272 >    the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
273 >                                 " assignment type" );
274 >    return 0;
275 >    break;
276 >  }
277 >  return 0;
278 > }
279 >
280 > int Globals::zConstraintEnd( event* the_event ){
281 >
282 >  the_event->err_msg = current_zConstraint->checkMe();
283    if( the_event->err_msg != NULL ) return 0;
284  
285    return 1;
# Line 257 | Line 331 | int Globals::globalAssign( event* the_event ){
331          n_components = the_event->evt.asmt.rhs.ival;
332          components = new Component*[n_components];
333          have_n_components = 1;
334 +        return 1;
335 +      }
336 +      break;
337 +
338 +    case G_NZCONSTRAINTS:
339 +      if( the_type == STRING ){
340 +        the_event->err_msg =
341 +          strdup("Global error. nZconstraints is not a double or an int.\n" );
342 +        return 0;
343 +      }
344 +      
345 +      else if( the_type == DOUBLE ){
346 +        n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
347 +        zConstraints = new ZconStamp*[n_zConstraints];
348 +        have_n_zConstraints = 1;
349          return 1;
350        }
351 +      
352 +      else{
353 +        n_zConstraints = the_event->evt.asmt.rhs.ival;
354 +        zConstraints = new ZconStamp*[n_zConstraints];
355 +        have_n_zConstraints = 1;
356 +        return 1;
357 +      }
358        break;
359        
360      case G_TARGETTEMP:
# Line 627 | Line 723 | int Globals::globalAssign( event* the_event ){
723        }
724        break;
725  
726 <   case G_THERMALTIME:
726 >    case G_THERMALTIME:
727        switch( the_type ){
728          
729        case STRING:
# Line 827 | Line 923 | int Globals::globalAssign( event* the_event ){
923        }
924        break;
925  
926 <    case G_QMASS:
926 >    case G_TAUTHERMOSTAT:
927        switch( the_type ){
928          
929        case STRING:
930          the_event->err_msg =
931 <          strdup( "Global error. qMass is not a double or int.\n" );
931 >          strdup( "Global error. tauThermostat is not a double or int.\n" );
932          return 0;
933          break;
934          
935        case DOUBLE:
936 <        q_mass = the_event->evt.asmt.rhs.dval;
937 <        have_q_mass = 1;
936 >        tau_thermostat = the_event->evt.asmt.rhs.dval;
937 >        have_tau_thermostat = 1;
938          return 1;
939          break;
940          
941        case INT:
942 <        q_mass = (double)the_event->evt.asmt.rhs.ival;
943 <        have_q_mass = 1;
942 >        tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
943 >        have_tau_thermostat = 1;
944          return 1;
945          break;
946          
947        default:
948          the_event->err_msg =
949 <          strdup( "Global error. qMass unrecognized.\n" );
949 >          strdup( "Global error. tauThermostat unrecognized.\n" );
950          return 0;
951          break;
952        }
953        break;
954  
955 <    case G_TAUTHERMOSTAT:
955 >    case G_TAUBAROSTAT:
956        switch( the_type ){
957          
958        case STRING:
959          the_event->err_msg =
960 <          strdup( "Global error. tauThermostat is not a double or int.\n" );
960 >          strdup( "Global error. tauBarostat is not a double or int.\n" );
961          return 0;
962          break;
963          
964        case DOUBLE:
965 <        tau_thermostat = the_event->evt.asmt.rhs.dval;
966 <        have_tau_thermostat = 1;
965 >        tau_barostat = the_event->evt.asmt.rhs.dval;
966 >        have_tau_barostat = 1;
967          return 1;
968          break;
969          
970        case INT:
971 <        tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
972 <        have_tau_thermostat = 1;
971 >        tau_barostat = (double)the_event->evt.asmt.rhs.ival;
972 >        have_tau_barostat = 1;
973          return 1;
974          break;
975          
976        default:
977          the_event->err_msg =
978 <          strdup( "Global error. tauThermostat unrecognized.\n" );
978 >          strdup( "Global error. tauBarostat unrecognized.\n" );
979          return 0;
980          break;
981        }
982        break;
983 +      
984 +    case G_ZCONSTIME:
985 +      switch( the_type ){
986 +        
987 +      case STRING:
988 +        the_event->err_msg =
989 +          strdup( "Global error. zcons_time is not a double or int.\n" );
990 +        return 0;
991 +        break;
992 +        
993 +      case DOUBLE:
994 +        zcons_time = the_event->evt.asmt.rhs.dval;
995 +        have_zcons_time = 1;
996 +        return 1;
997 +        break;
998 +        
999 +      case INT:
1000 +        zcons_time = (double)the_event->evt.asmt.rhs.ival;
1001 +        have_zcons_time = 1;
1002 +        return 1;
1003 +        break;
1004 +        
1005 +      default:
1006 +        the_event->err_msg =
1007 +          strdup( "Global error. zcons_time unrecognized.\n" );
1008 +        return 0;
1009 +        break;
1010 +      }
1011 +      break;
1012  
1013 <    case G_TAUBAROSTAT:
1013 >    case G_ZCONSTOL:
1014        switch( the_type ){
1015          
1016        case STRING:
1017          the_event->err_msg =
1018 <          strdup( "Global error. tauBarostat is not a double or int.\n" );
1018 >          strdup( "Global error. zcons_tol is not a double or int.\n" );
1019          return 0;
1020          break;
1021          
1022        case DOUBLE:
1023 <        tau_barostat = the_event->evt.asmt.rhs.dval;
1024 <        have_tau_barostat = 1;
1023 >        zcons_tol = the_event->evt.asmt.rhs.dval;
1024 >        have_zcons_tol = 1;
1025          return 1;
1026          break;
1027          
1028        case INT:
1029 <        tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1030 <        have_tau_barostat = 1;
1029 >        zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1030 >        have_zcons_tol = 1;
1031          return 1;
1032          break;
1033          
1034        default:
1035          the_event->err_msg =
1036 <          strdup( "Global error. tauBarostat unrecognized.\n" );
1036 >          strdup( "Global error. zcons_ol unrecognized.\n" );
1037          return 0;
1038          break;
1039        }
1040        break;
1041 +  
1042  
1043 +      // add more token cases here.
1044 +
1045      }
1046    }
1047    

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