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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing:
branches/mmeineke/OOPSE/libBASS/Globals.cpp (file contents), Revision 377 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
trunk/OOPSE/libBASS/Globals.cpp (file contents), Revision 481 by gezelter, Tue Apr 8 21:35:49 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_QMASS          26
48 > #define G_TAUTHERMOSTAT  27
49 > #define G_TAUBAROSTAT    28
50  
51  
52   Globals::Globals(){
# Line 70 | Line 76 | Globals::Globals(){
76    addHash( "boxZ",          G_BOXZ );
77    addHash( "sampleTime",    G_SAMPLETIME );
78    addHash( "statusTime",    G_STATUSTIME );
79 <  addHash( "rRF",           G_RRF );
79 >  addHash( "electrostaticCutoffRadius",            G_ECR );
80    addHash( "dielectric",    G_DIELECTRIC );
81    addHash( "tempSet",       G_TEMPSET );
82    addHash( "thermalTime",   G_THERMALTIME );
83    addHash( "mixingRule",    G_MIXINGRULE);
84 <  addHash( "periodicBox",   G_USEPBC);
84 >  addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
85 >  addHash( "electrostaticSkinThickness",           G_EST );
86 >  addHash( "useReactionField",                     G_USERF );
87 >  addHash( "targetPressure",                       G_TARGETPRESSURE);
88 >  addHash( "qMass",                                G_QMASS);
89 >  addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
90 >  addHash( "tauBarostat",                          G_TAUBAROSTAT);
91    
92    // define some default values
93  
94    strcpy( mixingRule,"standard");  //default mixing rules to standard.
95    usePBC = 1; //default  periodic boundry conditions to on
96 +  useRF  = 0;
97    
85 –
98    have_force_field =  0;
99    have_n_components = 0;
100    have_target_temp =  0;
# Line 102 | Line 114 | Globals::Globals(){
114    have_sample_time =    0;
115    have_status_time =    0;
116    have_thermal_time =   0;
117 <  have_rrf =            0;
117 >  have_ecr =            0;
118    have_dielectric =     0;
119    have_tempSet =        0;
120 +  have_est =            0;
121 +  have_target_pressure =0;
122 +  have_q_mass =         0;
123 +  have_tau_thermostat = 0;
124 +  have_tau_barostat =   0;
125   }
126  
127   Globals::~Globals(){
# Line 639 | Line 656 | int Globals::globalAssign( event* the_event ){
656        }
657        break;
658        
659 <    case G_RRF:
659 >    case G_ECR:
660        switch( the_type ){
661          
662        case STRING:
663          the_event->err_msg =
664 <          strdup( "Global error. rRF is not a double or int.\n" );
664 >          strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" );
665          return 0;
666          break;
667          
668        case DOUBLE:
669 <        rRF = the_event->evt.asmt.rhs.dval;
670 <        have_rrf = 1;
669 >        ecr = the_event->evt.asmt.rhs.dval;
670 >        have_ecr = 1;
671          return 1;
672          break;
673          
674        case INT:
675 <        rRF = (double)the_event->evt.asmt.rhs.ival;
676 <        have_rrf = 1;
675 >        ecr = (double)the_event->evt.asmt.rhs.ival;
676 >        have_ecr = 1;
677          return 1;
678          break;
679          
680        default:
681          the_event->err_msg =
682 <          strdup( "Global error. rRF unrecognized.\n" );
682 >          strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" );
683          return 0;
684          break;
685        }
686        break;
687 +
688 +    case G_EST:
689 +      switch( the_type ){
690 +        
691 +      case STRING:
692 +        the_event->err_msg =
693 +          strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" );
694 +        return 0;
695 +        break;
696 +        
697 +      case DOUBLE:
698 +        est = the_event->evt.asmt.rhs.dval;
699 +        have_est = 1;
700 +        return 1;
701 +        break;
702 +        
703 +      case INT:
704 +        est = (double)the_event->evt.asmt.rhs.ival;
705 +        have_est = 1;
706 +        return 1;
707 +        break;
708 +        
709 +      default:
710 +        the_event->err_msg =
711 +          strdup( "Global error. electrostaticSkinThickness unrecognized.\n" );
712 +        return 0;
713 +        break;
714 +      }
715 +      break;
716        
717      case G_DIELECTRIC:
718        switch( the_type ){
# Line 700 | Line 746 | int Globals::globalAssign( event* the_event ){
746      case G_TEMPSET:
747        if( the_type == STRING ){
748          
749 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
750 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
749 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
750 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
751          else{
752            the_event->err_msg =
753              strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
# Line 719 | Line 765 | int Globals::globalAssign( event* the_event ){
765      case G_USEPBC:
766        if( the_type == STRING ){
767          
768 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
769 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
768 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
769 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
770          else{
771            the_event->err_msg =
772 <            strdup( "Global error. periodicBoundryConditions was not \"true\" or \"false\".\n" );
772 >            strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
773            return 0;
774          }
775          return 1;
776        }
777        
778        the_event->err_msg =
779 <        strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
779 >        strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
780        return 0;
781        break;
782 +
783 +    case G_USERF:
784 +      if( the_type == STRING ){
785 +        
786 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
787 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
788 +        else{
789 +          the_event->err_msg =
790 +            strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
791 +          return 0;
792 +        }
793 +        return 1;
794 +      }
795 +      
796 +      the_event->err_msg =
797 +        strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
798 +      return 0;
799 +      break;
800 +
801 +    case G_TARGETPRESSURE:
802 +      switch( the_type ){
803 +        
804 +      case STRING:
805 +        the_event->err_msg =
806 +          strdup( "Global error. targetPressure is not a double or int.\n" );
807 +        return 0;
808 +        break;
809 +        
810 +      case DOUBLE:
811 +        target_pressure = the_event->evt.asmt.rhs.dval;
812 +        have_target_pressure = 1;
813 +        return 1;
814 +        break;
815 +        
816 +      case INT:
817 +        target_pressure = (double)the_event->evt.asmt.rhs.ival;
818 +        have_target_pressure = 1;
819 +        return 1;
820 +        break;
821 +        
822 +      default:
823 +        the_event->err_msg =
824 +          strdup( "Global error. targetPressure unrecognized.\n" );
825 +        return 0;
826 +        break;
827 +      }
828 +      break;
829 +
830 +    case G_QMASS:
831 +      switch( the_type ){
832 +        
833 +      case STRING:
834 +        the_event->err_msg =
835 +          strdup( "Global error. qMass is not a double or int.\n" );
836 +        return 0;
837 +        break;
838 +        
839 +      case DOUBLE:
840 +        q_mass = the_event->evt.asmt.rhs.dval;
841 +        have_q_mass = 1;
842 +        return 1;
843 +        break;
844 +        
845 +      case INT:
846 +        q_mass = (double)the_event->evt.asmt.rhs.ival;
847 +        have_q_mass = 1;
848 +        return 1;
849 +        break;
850 +        
851 +      default:
852 +        the_event->err_msg =
853 +          strdup( "Global error. qMass unrecognized.\n" );
854 +        return 0;
855 +        break;
856 +      }
857 +      break;
858 +
859 +    case G_TAUTHERMOSTAT:
860 +      switch( the_type ){
861 +        
862 +      case STRING:
863 +        the_event->err_msg =
864 +          strdup( "Global error. tauThermostat is not a double or int.\n" );
865 +        return 0;
866 +        break;
867 +        
868 +      case DOUBLE:
869 +        tau_thermostat = the_event->evt.asmt.rhs.dval;
870 +        have_tau_thermostat = 1;
871 +        return 1;
872 +        break;
873 +        
874 +      case INT:
875 +        tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
876 +        have_tau_thermostat = 1;
877 +        return 1;
878 +        break;
879 +        
880 +      default:
881 +        the_event->err_msg =
882 +          strdup( "Global error. tauThermostat unrecognized.\n" );
883 +        return 0;
884 +        break;
885 +      }
886 +      break;
887 +
888 +    case G_TAUBAROSTAT:
889 +      switch( the_type ){
890 +        
891 +      case STRING:
892 +        the_event->err_msg =
893 +          strdup( "Global error. tauBarostat is not a double or int.\n" );
894 +        return 0;
895 +        break;
896 +        
897 +      case DOUBLE:
898 +        tau_barostat = the_event->evt.asmt.rhs.dval;
899 +        have_tau_barostat = 1;
900 +        return 1;
901 +        break;
902 +        
903 +      case INT:
904 +        tau_barostat = (double)the_event->evt.asmt.rhs.ival;
905 +        have_tau_barostat = 1;
906 +        return 1;
907 +        break;
908 +        
909 +      default:
910 +        the_event->err_msg =
911 +          strdup( "Global error. tauBarostat unrecognized.\n" );
912 +        return 0;
913 +        break;
914 +      }
915 +      break;
916 +
917      }
918    }
919    

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