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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 659 by tim, Thu Jul 31 15:38:08 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_ZCONSMOLINDEX  29
51  
52  
53   Globals::Globals(){
# 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( "zconsMolIndex", G_ZCONSMOLINDEX);
93    // define some default values
94  
95    strcpy( mixingRule,"standard");  //default mixing rules to standard.
# Line 122 | Line 123 | Globals::Globals(){
123    have_q_mass =         0;
124    have_tau_thermostat = 0;
125    have_tau_barostat =   0;
126 +  have_zcons_time = 0;
127 +  have_index_of_all_zcons_mols = 0;
128   }
129  
130   Globals::~Globals(){
# Line 827 | Line 830 | int Globals::globalAssign( event* the_event ){
830        }
831        break;
832  
833 <    case G_QMASS:
833 >    case G_TAUTHERMOSTAT:
834        switch( the_type ){
835          
836        case STRING:
837          the_event->err_msg =
838 <          strdup( "Global error. qMass is not a double or int.\n" );
838 >          strdup( "Global error. tauThermostat is not a double or int.\n" );
839          return 0;
840          break;
841          
842        case DOUBLE:
843 <        q_mass = the_event->evt.asmt.rhs.dval;
844 <        have_q_mass = 1;
843 >        tau_thermostat = the_event->evt.asmt.rhs.dval;
844 >        have_tau_thermostat = 1;
845          return 1;
846          break;
847          
848        case INT:
849 <        q_mass = (double)the_event->evt.asmt.rhs.ival;
850 <        have_q_mass = 1;
849 >        tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
850 >        have_tau_thermostat = 1;
851          return 1;
852          break;
853          
854        default:
855          the_event->err_msg =
856 <          strdup( "Global error. qMass unrecognized.\n" );
856 >          strdup( "Global error. tauThermostat unrecognized.\n" );
857          return 0;
858          break;
859        }
860        break;
861  
862 <    case G_TAUTHERMOSTAT:
862 >    case G_TAUBAROSTAT:
863        switch( the_type ){
864          
865        case STRING:
866          the_event->err_msg =
867 <          strdup( "Global error. tauThermostat is not a double or int.\n" );
867 >          strdup( "Global error. tauBarostat is not a double or int.\n" );
868          return 0;
869          break;
870          
871        case DOUBLE:
872 <        tau_thermostat = the_event->evt.asmt.rhs.dval;
873 <        have_tau_thermostat = 1;
872 >        tau_barostat = the_event->evt.asmt.rhs.dval;
873 >        have_tau_barostat = 1;
874          return 1;
875          break;
876          
877        case INT:
878 <        tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
879 <        have_tau_thermostat = 1;
878 >        tau_barostat = (double)the_event->evt.asmt.rhs.ival;
879 >        have_tau_barostat = 1;
880          return 1;
881          break;
882          
883        default:
884          the_event->err_msg =
885 <          strdup( "Global error. tauThermostat unrecognized.\n" );
885 >          strdup( "Global error. tauBarostat unrecognized.\n" );
886          return 0;
887          break;
888        }
889        break;
890 <
891 <    case G_TAUBAROSTAT:
890 >      
891 >   case G_ZCONSTIME:
892        switch( the_type ){
893          
894        case STRING:
895          the_event->err_msg =
896 <          strdup( "Global error. tauBarostat is not a double or int.\n" );
896 >          strdup( "Global error. zcons_time is not a double or int.\n" );
897          return 0;
898          break;
899          
900        case DOUBLE:
901 <        tau_barostat = the_event->evt.asmt.rhs.dval;
899 <        have_tau_barostat = 1;
901 >        zcons_time = the_event->evt.asmt.rhs.dval;
902          return 1;
903          break;
904          
905        case INT:
906 <        tau_barostat = (double)the_event->evt.asmt.rhs.ival;
907 <        have_tau_barostat = 1;
906 >        zcons_time = (double)the_event->evt.asmt.rhs.ival;
907 >        have_zcons_time = 1;
908          return 1;
909          break;
910          
911        default:
912          the_event->err_msg =
913 <          strdup( "Global error. tauBarostat unrecognized.\n" );
913 >          strdup( "Global error. zcons_time unrecognized.\n" );
914          return 0;
915          break;
916        }
917        break;
918 +  
919 +   case G_ZCONSMOLINDEX:
920 +      switch( the_type ){
921 +        
922 +      case STRING:
923 +        the_event->err_msg =
924 +          strdup( "Global error. zconsMolIndex is not a  int.\n" );
925 +        return 0;
926 +        break;
927 +                
928 +      case INT:
929 +        zconsMolIndex.push_back(the_event->evt.asmt.rhs.ival);
930 +        have_index_of_all_zcons_mols = 1;
931 +        return 1;
932 +        break;
933 +        
934 +      default:
935 +        the_event->err_msg =
936 +          strdup( "Global error. zconsMolIndex unrecognized.\n" );
937 +        return 0;
938 +        break;
939 +      }
940 +      break;
941  
942 +      // add more token cases here.
943 +
944      }
945    }
946    

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