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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 393 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 394 by gezelter, Mon Mar 24 21:55:34 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  
47  
48   Globals::Globals(){
# Line 70 | Line 72 | Globals::Globals(){
72    addHash( "boxZ",          G_BOXZ );
73    addHash( "sampleTime",    G_SAMPLETIME );
74    addHash( "statusTime",    G_STATUSTIME );
75 <  addHash( "rRF",           G_RRF );
75 >  addHash( "electrostaticCutoffRadius",            G_ECR );
76    addHash( "dielectric",    G_DIELECTRIC );
77    addHash( "tempSet",       G_TEMPSET );
78    addHash( "thermalTime",   G_THERMALTIME );
79    addHash( "mixingRule",    G_MIXINGRULE);
80 <  addHash( "periodicBox",   G_USEPBC);
80 >  addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
81 >  addHash( "electrostaticSkinThickness",           G_EST );
82 >  addHash( "useReactionField",                     G_USERF );
83    
84    // define some default values
85  
86    strcpy( mixingRule,"standard");  //default mixing rules to standard.
87    usePBC = 1; //default  periodic boundry conditions to on
88 +  useRF  = 0;
89    
85 –
90    have_force_field =  0;
91    have_n_components = 0;
92    have_target_temp =  0;
# Line 102 | Line 106 | Globals::Globals(){
106    have_sample_time =    0;
107    have_status_time =    0;
108    have_thermal_time =   0;
109 <  have_rrf =            0;
109 >  have_ecr =            0;
110    have_dielectric =     0;
111    have_tempSet =        0;
112 +  have_est =            0;
113   }
114  
115   Globals::~Globals(){
# Line 639 | Line 644 | int Globals::globalAssign( event* the_event ){
644        }
645        break;
646        
647 <    case G_RRF:
647 >    case G_ECR:
648        switch( the_type ){
649          
650        case STRING:
651          the_event->err_msg =
652 <          strdup( "Global error. rRF is not a double or int.\n" );
652 >          strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" );
653          return 0;
654          break;
655          
656        case DOUBLE:
657 <        rRF = the_event->evt.asmt.rhs.dval;
658 <        have_rrf = 1;
657 >        ecr = the_event->evt.asmt.rhs.dval;
658 >        have_ecr = 1;
659          return 1;
660          break;
661          
662        case INT:
663 <        rRF = (double)the_event->evt.asmt.rhs.ival;
664 <        have_rrf = 1;
663 >        ecr = (double)the_event->evt.asmt.rhs.ival;
664 >        have_ecr = 1;
665          return 1;
666          break;
667          
668        default:
669          the_event->err_msg =
670 <          strdup( "Global error. rRF unrecognized.\n" );
670 >          strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" );
671 >        return 0;
672 >        break;
673 >      }
674 >      break;
675 >
676 >    case G_EST:
677 >      switch( the_type ){
678 >        
679 >      case STRING:
680 >        the_event->err_msg =
681 >          strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" );
682          return 0;
683          break;
684 +        
685 +      case DOUBLE:
686 +        est = the_event->evt.asmt.rhs.dval;
687 +        have_est = 1;
688 +        return 1;
689 +        break;
690 +        
691 +      case INT:
692 +        est = (double)the_event->evt.asmt.rhs.ival;
693 +        have_est = 1;
694 +        return 1;
695 +        break;
696 +        
697 +      default:
698 +        the_event->err_msg =
699 +          strdup( "Global error. electrostaticSkinThickness unrecognized.\n" );
700 +        return 0;
701 +        break;
702        }
703        break;
704        
# Line 723 | Line 757 | int Globals::globalAssign( event* the_event ){
757          else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
758          else{
759            the_event->err_msg =
760 <            strdup( "Global error. periodicBoundryConditions was not \"true\" or \"false\".\n" );
760 >            strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
761            return 0;
762          }
763          return 1;
764        }
765        
766        the_event->err_msg =
767 <        strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
767 >        strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
768        return 0;
769        break;
770 +
771 +    case G_USERF:
772 +      if( the_type == STRING ){
773 +        
774 +        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
775 +        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
776 +        else{
777 +          the_event->err_msg =
778 +            strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
779 +          return 0;
780 +        }
781 +        return 1;
782 +      }
783 +      
784 +      the_event->err_msg =
785 +        strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
786 +      return 0;
787 +      break;
788 +
789 +
790      }
791    }
792    

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