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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 474 by gezelter, Mon Apr 7 21:42:19 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 > #define G_QMASS         26
48 > #define G_TAURELAX      27
49  
50  
51   Globals::Globals(){
# Line 70 | Line 75 | Globals::Globals(){
75    addHash( "boxZ",          G_BOXZ );
76    addHash( "sampleTime",    G_SAMPLETIME );
77    addHash( "statusTime",    G_STATUSTIME );
78 <  addHash( "rRF",           G_RRF );
78 >  addHash( "electrostaticCutoffRadius",            G_ECR );
79    addHash( "dielectric",    G_DIELECTRIC );
80    addHash( "tempSet",       G_TEMPSET );
81    addHash( "thermalTime",   G_THERMALTIME );
82    addHash( "mixingRule",    G_MIXINGRULE);
83 <  addHash( "periodicBox",   G_USEPBC);
83 >  addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
84 >  addHash( "electrostaticSkinThickness",           G_EST );
85 >  addHash( "useReactionField",                     G_USERF );
86 >  addHash( "targetPressure",                       G_TARGETPRESSURE);
87 >  addHash( "qMass",                                G_QMASS);
88 >  addHash( "tauRelax",                             G_TAURELAX);
89    
90    // define some default values
91  
92    strcpy( mixingRule,"standard");  //default mixing rules to standard.
93    usePBC = 1; //default  periodic boundry conditions to on
94 +  useRF  = 0;
95    
85 –
96    have_force_field =  0;
97    have_n_components = 0;
98    have_target_temp =  0;
# Line 102 | Line 112 | Globals::Globals(){
112    have_sample_time =    0;
113    have_status_time =    0;
114    have_thermal_time =   0;
115 <  have_rrf =            0;
115 >  have_ecr =            0;
116    have_dielectric =     0;
117    have_tempSet =        0;
118 +  have_est =            0;
119 +  have_target_pressure =0;
120 +  have_q_mass =         0;
121 +  have_tau_relax =      0;
122   }
123  
124   Globals::~Globals(){
# Line 639 | Line 653 | int Globals::globalAssign( event* the_event ){
653        }
654        break;
655        
656 <    case G_RRF:
656 >    case G_ECR:
657        switch( the_type ){
658          
659        case STRING:
660          the_event->err_msg =
661 <          strdup( "Global error. rRF is not a double or int.\n" );
661 >          strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" );
662          return 0;
663          break;
664          
665        case DOUBLE:
666 <        rRF = the_event->evt.asmt.rhs.dval;
667 <        have_rrf = 1;
666 >        ecr = the_event->evt.asmt.rhs.dval;
667 >        have_ecr = 1;
668          return 1;
669          break;
670          
671        case INT:
672 <        rRF = (double)the_event->evt.asmt.rhs.ival;
673 <        have_rrf = 1;
672 >        ecr = (double)the_event->evt.asmt.rhs.ival;
673 >        have_ecr = 1;
674          return 1;
675          break;
676          
677        default:
678          the_event->err_msg =
679 <          strdup( "Global error. rRF unrecognized.\n" );
679 >          strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" );
680 >        return 0;
681 >        break;
682 >      }
683 >      break;
684 >
685 >    case G_EST:
686 >      switch( the_type ){
687 >        
688 >      case STRING:
689 >        the_event->err_msg =
690 >          strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" );
691          return 0;
692          break;
693 +        
694 +      case DOUBLE:
695 +        est = the_event->evt.asmt.rhs.dval;
696 +        have_est = 1;
697 +        return 1;
698 +        break;
699 +        
700 +      case INT:
701 +        est = (double)the_event->evt.asmt.rhs.ival;
702 +        have_est = 1;
703 +        return 1;
704 +        break;
705 +        
706 +      default:
707 +        the_event->err_msg =
708 +          strdup( "Global error. electrostaticSkinThickness unrecognized.\n" );
709 +        return 0;
710 +        break;
711        }
712        break;
713        
# Line 700 | Line 743 | int Globals::globalAssign( event* the_event ){
743      case G_TEMPSET:
744        if( the_type == STRING ){
745          
746 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
747 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
746 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
747 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
748          else{
749            the_event->err_msg =
750              strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
# Line 719 | Line 762 | int Globals::globalAssign( event* the_event ){
762      case G_USEPBC:
763        if( the_type == STRING ){
764          
765 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
766 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
765 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
766 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
767          else{
768            the_event->err_msg =
769 <            strdup( "Global error. periodicBoundryConditions was not \"true\" or \"false\".\n" );
769 >            strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
770            return 0;
771          }
772          return 1;
773        }
774        
775        the_event->err_msg =
776 <        strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
776 >        strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
777        return 0;
778        break;
779 +
780 +    case G_USERF:
781 +      if( the_type == STRING ){
782 +        
783 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
784 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
785 +        else{
786 +          the_event->err_msg =
787 +            strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
788 +          return 0;
789 +        }
790 +        return 1;
791 +      }
792 +      
793 +      the_event->err_msg =
794 +        strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
795 +      return 0;
796 +      break;
797 +
798 +    case G_TARGETPRESSURE:
799 +      switch( the_type ){
800 +        
801 +      case STRING:
802 +        the_event->err_msg =
803 +          strdup( "Global error. targetPressure is not a double or int.\n" );
804 +        return 0;
805 +        break;
806 +        
807 +      case DOUBLE:
808 +        target_pressure = the_event->evt.asmt.rhs.dval;
809 +        have_target_pressure = 1;
810 +        return 1;
811 +        break;
812 +        
813 +      case INT:
814 +        target_pressure = (double)the_event->evt.asmt.rhs.ival;
815 +        have_target_pressure = 1;
816 +        return 1;
817 +        break;
818 +        
819 +      default:
820 +        the_event->err_msg =
821 +          strdup( "Global error. targetPressure unrecognized.\n" );
822 +        return 0;
823 +        break;
824 +      }
825 +      break;
826 +
827 +    case G_QMASS:
828 +      switch( the_type ){
829 +        
830 +      case STRING:
831 +        the_event->err_msg =
832 +          strdup( "Global error. qMass is not a double or int.\n" );
833 +        return 0;
834 +        break;
835 +        
836 +      case DOUBLE:
837 +        q_mass = the_event->evt.asmt.rhs.dval;
838 +        have_q_mass = 1;
839 +        return 1;
840 +        break;
841 +        
842 +      case INT:
843 +        q_mass = (double)the_event->evt.asmt.rhs.ival;
844 +        have_q_mass = 1;
845 +        return 1;
846 +        break;
847 +        
848 +      default:
849 +        the_event->err_msg =
850 +          strdup( "Global error. qMass unrecognized.\n" );
851 +        return 0;
852 +        break;
853 +      }
854 +      break;
855 +
856 +    case G_TAURELAX:
857 +      switch( the_type ){
858 +        
859 +      case STRING:
860 +        the_event->err_msg =
861 +          strdup( "Global error. tauRelax is not a double or int.\n" );
862 +        return 0;
863 +        break;
864 +        
865 +      case DOUBLE:
866 +        tau_relax = the_event->evt.asmt.rhs.dval;
867 +        have_tau_relax = 1;
868 +        return 1;
869 +        break;
870 +        
871 +      case INT:
872 +        tau_relax = (double)the_event->evt.asmt.rhs.ival;
873 +        have_tau_relax = 1;
874 +        return 1;
875 +        break;
876 +        
877 +      default:
878 +        the_event->err_msg =
879 +          strdup( "Global error. tauRelax unrecognized.\n" );
880 +        return 0;
881 +        break;
882 +      }
883 +      break;
884 +
885      }
886    }
887    

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