ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libBASS/Globals.cpp
(Generate patch)

Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 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_RRF           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
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 70 | Line 77 | Globals::Globals(){
77    addHash( "boxZ",          G_BOXZ );
78    addHash( "sampleTime",    G_SAMPLETIME );
79    addHash( "statusTime",    G_STATUSTIME );
80 <  addHash( "rRF",           G_RRF );
80 >  addHash( "electrostaticCutoffRadius",            G_ECR );
81    addHash( "dielectric",    G_DIELECTRIC );
82    addHash( "tempSet",       G_TEMPSET );
83    addHash( "thermalTime",   G_THERMALTIME );
84    addHash( "mixingRule",    G_MIXINGRULE);
85 <  addHash( "periodicBox",   G_USEPBC);
86 <  
85 >  addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
86 >  addHash( "electrostaticSkinThickness",           G_EST );
87 >  addHash( "useReactionField",                     G_USERF );
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.
96    usePBC = 1; //default  periodic boundry conditions to on
97 +  useRF  = 0;
98    
85 –
99    have_force_field =  0;
100    have_n_components = 0;
101    have_target_temp =  0;
# Line 102 | Line 115 | Globals::Globals(){
115    have_sample_time =    0;
116    have_status_time =    0;
117    have_thermal_time =   0;
118 <  have_rrf =            0;
118 >  have_ecr =            0;
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 639 | Line 659 | int Globals::globalAssign( event* the_event ){
659        }
660        break;
661        
662 <    case G_RRF:
662 >    case G_ECR:
663        switch( the_type ){
664          
665        case STRING:
666          the_event->err_msg =
667 <          strdup( "Global error. rRF is not a double or int.\n" );
667 >          strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" );
668          return 0;
669          break;
670          
671        case DOUBLE:
672 <        rRF = the_event->evt.asmt.rhs.dval;
673 <        have_rrf = 1;
672 >        ecr = the_event->evt.asmt.rhs.dval;
673 >        have_ecr = 1;
674 >        return 1;
675 >        break;
676 >        
677 >      case INT:
678 >        ecr = (double)the_event->evt.asmt.rhs.ival;
679 >        have_ecr = 1;
680          return 1;
681          break;
682          
683 +      default:
684 +        the_event->err_msg =
685 +          strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" );
686 +        return 0;
687 +        break;
688 +      }
689 +      break;
690 +
691 +    case G_EST:
692 +      switch( the_type ){
693 +        
694 +      case STRING:
695 +        the_event->err_msg =
696 +          strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" );
697 +        return 0;
698 +        break;
699 +        
700 +      case DOUBLE:
701 +        est = the_event->evt.asmt.rhs.dval;
702 +        have_est = 1;
703 +        return 1;
704 +        break;
705 +        
706        case INT:
707 <        rRF = (double)the_event->evt.asmt.rhs.ival;
708 <        have_rrf = 1;
707 >        est = (double)the_event->evt.asmt.rhs.ival;
708 >        have_est = 1;
709          return 1;
710          break;
711          
712        default:
713          the_event->err_msg =
714 <          strdup( "Global error. rRF unrecognized.\n" );
714 >          strdup( "Global error. electrostaticSkinThickness unrecognized.\n" );
715          return 0;
716          break;
717        }
# Line 700 | 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 719 | 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. periodicBoundryConditions was not \"true\" or \"false\".\n" );
775 >            strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
776            return 0;
777          }
778          return 1;
779        }
780        
781        the_event->err_msg =
782 <        strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
782 >        strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
783        return 0;
784 +      break;
785 +
786 +    case G_USERF:
787 +      if( the_type == STRING ){
788 +        
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" );
794 +          return 0;
795 +        }
796 +        return 1;
797 +      }
798 +      
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    

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines