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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC vs.
Revision 659 by tim, Thu Jul 31 15:38:08 2003 UTC

# Line 25 | Line 25
25   #define G_RUNTIME     6
26  
27   //optional parameters
28 < #define G_INITIALCONFIG 7
29 < #define G_FINALCONFIG   8
30 < #define G_NMOL          9
31 < #define G_DENSITY       10
32 < #define G_BOX           11
33 < #define G_BOXX          12
34 < #define G_BOXY          13
35 < #define G_BOXZ          14
36 < #define G_SAMPLETIME    15
37 < #define G_STATUSTIME    16
38 < #define G_ECR           17
39 < #define G_DIELECTRIC    18
40 < #define G_TEMPSET       19
41 < #define G_THERMALTIME   20
42 < #define G_USEPBC        21
43 < #define G_MIXINGRULE    22
44 < #define G_EST           23
45 < #define G_USERF         24
28 > #define G_INITIALCONFIG   7
29 > #define G_FINALCONFIG     8
30 > #define G_NMOL            9
31 > #define G_DENSITY        10
32 > #define G_BOX            11
33 > #define G_BOXX           12
34 > #define G_BOXY           13
35 > #define G_BOXZ           14
36 > #define G_SAMPLETIME     15
37 > #define G_STATUSTIME     16
38 > #define G_ECR            17
39 > #define G_DIELECTRIC     18
40 > #define G_TEMPSET        19
41 > #define G_THERMALTIME    20
42 > #define G_USEPBC         21
43 > #define G_MIXINGRULE     22
44 > #define G_EST            23
45 > #define G_USERF          24
46 > #define G_TARGETPRESSURE 25
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 80 | Line 85 | Globals::Globals(){
85    addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
86    addHash( "electrostaticSkinThickness",           G_EST );
87    addHash( "useReactionField",                     G_USERF );
88 <  
88 >  addHash( "targetPressure",                       G_TARGETPRESSURE);
89 >  addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
90 >  addHash( "tauBarostat",                          G_TAUBAROSTAT);
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 110 | Line 119 | Globals::Globals(){
119    have_dielectric =     0;
120    have_tempSet =        0;
121    have_est =            0;
122 +  have_target_pressure =0;
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 734 | Line 749 | int Globals::globalAssign( event* the_event ){
749      case G_TEMPSET:
750        if( the_type == STRING ){
751          
752 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
753 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
752 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
753 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
754          else{
755            the_event->err_msg =
756              strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
# Line 753 | Line 768 | int Globals::globalAssign( event* the_event ){
768      case G_USEPBC:
769        if( the_type == STRING ){
770          
771 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
772 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
771 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
772 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
773          else{
774            the_event->err_msg =
775              strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
# Line 771 | Line 786 | int Globals::globalAssign( event* the_event ){
786      case G_USERF:
787        if( the_type == STRING ){
788          
789 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
790 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
789 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
790 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
791          else{
792            the_event->err_msg =
793              strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
# Line 784 | Line 799 | int Globals::globalAssign( event* the_event ){
799        the_event->err_msg =
800          strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
801        return 0;
802 +      break;
803 +
804 +    case G_TARGETPRESSURE:
805 +      switch( the_type ){
806 +        
807 +      case STRING:
808 +        the_event->err_msg =
809 +          strdup( "Global error. targetPressure is not a double or int.\n" );
810 +        return 0;
811 +        break;
812 +        
813 +      case DOUBLE:
814 +        target_pressure = the_event->evt.asmt.rhs.dval;
815 +        have_target_pressure = 1;
816 +        return 1;
817 +        break;
818 +        
819 +      case INT:
820 +        target_pressure = (double)the_event->evt.asmt.rhs.ival;
821 +        have_target_pressure = 1;
822 +        return 1;
823 +        break;
824 +        
825 +      default:
826 +        the_event->err_msg =
827 +          strdup( "Global error. targetPressure unrecognized.\n" );
828 +        return 0;
829 +        break;
830 +      }
831 +      break;
832 +
833 +    case G_TAUTHERMOSTAT:
834 +      switch( the_type ){
835 +        
836 +      case STRING:
837 +        the_event->err_msg =
838 +          strdup( "Global error. tauThermostat is not a double or int.\n" );
839 +        return 0;
840 +        break;
841 +        
842 +      case DOUBLE:
843 +        tau_thermostat = the_event->evt.asmt.rhs.dval;
844 +        have_tau_thermostat = 1;
845 +        return 1;
846 +        break;
847 +        
848 +      case INT:
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. tauThermostat unrecognized.\n" );
857 +        return 0;
858 +        break;
859 +      }
860        break;
861  
862 +    case G_TAUBAROSTAT:
863 +      switch( the_type ){
864 +        
865 +      case STRING:
866 +        the_event->err_msg =
867 +          strdup( "Global error. tauBarostat is not a double or int.\n" );
868 +        return 0;
869 +        break;
870 +        
871 +      case DOUBLE:
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_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. tauBarostat unrecognized.\n" );
886 +        return 0;
887 +        break;
888 +      }
889 +      break;
890 +      
891 +   case G_ZCONSTIME:
892 +      switch( the_type ){
893 +        
894 +      case STRING:
895 +        the_event->err_msg =
896 +          strdup( "Global error. zcons_time is not a double or int.\n" );
897 +        return 0;
898 +        break;
899 +        
900 +      case DOUBLE:
901 +        zcons_time = the_event->evt.asmt.rhs.dval;
902 +        return 1;
903 +        break;
904 +        
905 +      case INT:
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. 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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