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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 465 by gezelter, Mon Apr 7 14:30:12 2003 UTC

# Line 35 | Line 35
35   #define G_BOXZ          14
36   #define G_SAMPLETIME    15
37   #define G_STATUSTIME    16
38 < #define G_RRF           17
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
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  
48  
49   Globals::Globals(){
# Line 70 | Line 73 | Globals::Globals(){
73    addHash( "boxZ",          G_BOXZ );
74    addHash( "sampleTime",    G_SAMPLETIME );
75    addHash( "statusTime",    G_STATUSTIME );
76 <  addHash( "rRF",           G_RRF );
76 >  addHash( "electrostaticCutoffRadius",            G_ECR );
77    addHash( "dielectric",    G_DIELECTRIC );
78    addHash( "tempSet",       G_TEMPSET );
79    addHash( "thermalTime",   G_THERMALTIME );
80    addHash( "mixingRule",    G_MIXINGRULE);
81 <  addHash( "periodicBox",   G_USEPBC);
81 >  addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
82 >  addHash( "electrostaticSkinThickness",           G_EST );
83 >  addHash( "useReactionField",                     G_USERF );
84 >  addHash( "targetPressure",                       G_TARGETPRESSURE);
85    
86    // define some default values
87  
88    strcpy( mixingRule,"standard");  //default mixing rules to standard.
89    usePBC = 1; //default  periodic boundry conditions to on
90 +  useRF  = 0;
91    
85 –
92    have_force_field =  0;
93    have_n_components = 0;
94    have_target_temp =  0;
# Line 102 | Line 108 | Globals::Globals(){
108    have_sample_time =    0;
109    have_status_time =    0;
110    have_thermal_time =   0;
111 <  have_rrf =            0;
111 >  have_ecr =            0;
112    have_dielectric =     0;
113    have_tempSet =        0;
114 +  have_est =            0;
115 +  have_target_pressure =0;
116   }
117  
118   Globals::~Globals(){
# Line 639 | Line 647 | int Globals::globalAssign( event* the_event ){
647        }
648        break;
649        
650 <    case G_RRF:
650 >    case G_ECR:
651        switch( the_type ){
652          
653        case STRING:
654          the_event->err_msg =
655 <          strdup( "Global error. rRF is not a double or int.\n" );
655 >          strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" );
656          return 0;
657          break;
658          
659        case DOUBLE:
660 <        rRF = the_event->evt.asmt.rhs.dval;
661 <        have_rrf = 1;
660 >        ecr = the_event->evt.asmt.rhs.dval;
661 >        have_ecr = 1;
662          return 1;
663          break;
664          
665        case INT:
666 <        rRF = (double)the_event->evt.asmt.rhs.ival;
667 <        have_rrf = 1;
666 >        ecr = (double)the_event->evt.asmt.rhs.ival;
667 >        have_ecr = 1;
668          return 1;
669          break;
670          
671        default:
672          the_event->err_msg =
673 <          strdup( "Global error. rRF unrecognized.\n" );
673 >          strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" );
674          return 0;
675          break;
676        }
677        break;
678 +
679 +    case G_EST:
680 +      switch( the_type ){
681 +        
682 +      case STRING:
683 +        the_event->err_msg =
684 +          strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" );
685 +        return 0;
686 +        break;
687 +        
688 +      case DOUBLE:
689 +        est = the_event->evt.asmt.rhs.dval;
690 +        have_est = 1;
691 +        return 1;
692 +        break;
693 +        
694 +      case INT:
695 +        est = (double)the_event->evt.asmt.rhs.ival;
696 +        have_est = 1;
697 +        return 1;
698 +        break;
699 +        
700 +      default:
701 +        the_event->err_msg =
702 +          strdup( "Global error. electrostaticSkinThickness unrecognized.\n" );
703 +        return 0;
704 +        break;
705 +      }
706 +      break;
707        
708      case G_DIELECTRIC:
709        switch( the_type ){
# Line 700 | Line 737 | int Globals::globalAssign( event* the_event ){
737      case G_TEMPSET:
738        if( the_type == STRING ){
739          
740 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
741 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
740 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
741 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
742          else{
743            the_event->err_msg =
744              strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
# Line 719 | Line 756 | int Globals::globalAssign( event* the_event ){
756      case G_USEPBC:
757        if( the_type == STRING ){
758          
759 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
760 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
759 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
760 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
761          else{
762            the_event->err_msg =
763 <            strdup( "Global error. periodicBoundryConditions was not \"true\" or \"false\".\n" );
763 >            strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
764            return 0;
765          }
766          return 1;
767        }
768        
769        the_event->err_msg =
770 <        strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
770 >        strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
771        return 0;
772        break;
773 +
774 +    case G_USERF:
775 +      if( the_type == STRING ){
776 +        
777 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
778 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
779 +        else{
780 +          the_event->err_msg =
781 +            strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
782 +          return 0;
783 +        }
784 +        return 1;
785 +      }
786 +      
787 +      the_event->err_msg =
788 +        strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
789 +      return 0;
790 +      break;
791 +
792 +    case G_TARGETPRESSURE:
793 +      switch( the_type ){
794 +        
795 +      case STRING:
796 +        the_event->err_msg =
797 +          strdup( "Global error. targetPressure is not a double or int.\n" );
798 +        return 0;
799 +        break;
800 +        
801 +      case DOUBLE:
802 +        target_pressure = the_event->evt.asmt.rhs.dval;
803 +        have_target_pressure = 1;
804 +        return 1;
805 +        break;
806 +        
807 +      case INT:
808 +        target_pressure = (double)the_event->evt.asmt.rhs.ival;
809 +        have_target_pressure = 1;
810 +        return 1;
811 +        break;
812 +        
813 +      default:
814 +        the_event->err_msg =
815 +          strdup( "Global error. targetPressure unrecognized.\n" );
816 +        return 0;
817 +        break;
818 +      }
819 +      break;
820 +
821      }
822    }
823    

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