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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC vs.
Revision 655 by mmeineke, Tue Jul 29 16:32:06 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_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
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  
50  
51   Globals::Globals(){
# Line 80 | Line 83 | Globals::Globals(){
83    addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
84    addHash( "electrostaticSkinThickness",           G_EST );
85    addHash( "useReactionField",                     G_USERF );
86 +  addHash( "targetPressure",                       G_TARGETPRESSURE);
87 +  addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
88 +  addHash( "tauBarostat",                          G_TAUBAROSTAT);
89    
90    // define some default values
91  
# Line 110 | Line 116 | Globals::Globals(){
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_thermostat = 0;
122 +  have_tau_barostat =   0;
123   }
124  
125   Globals::~Globals(){
# Line 734 | Line 744 | int Globals::globalAssign( event* the_event ){
744      case G_TEMPSET:
745        if( the_type == STRING ){
746          
747 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
748 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
747 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
748 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
749          else{
750            the_event->err_msg =
751              strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
# Line 753 | Line 763 | int Globals::globalAssign( event* the_event ){
763      case G_USEPBC:
764        if( the_type == STRING ){
765          
766 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
767 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
766 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
767 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
768          else{
769            the_event->err_msg =
770              strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
# Line 771 | Line 781 | int Globals::globalAssign( event* the_event ){
781      case G_USERF:
782        if( the_type == STRING ){
783          
784 <        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
785 <        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
784 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
785 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
786          else{
787            the_event->err_msg =
788              strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
# Line 786 | Line 796 | int Globals::globalAssign( event* the_event ){
796        return 0;
797        break;
798  
799 +    case G_TARGETPRESSURE:
800 +      switch( the_type ){
801 +        
802 +      case STRING:
803 +        the_event->err_msg =
804 +          strdup( "Global error. targetPressure is not a double or int.\n" );
805 +        return 0;
806 +        break;
807 +        
808 +      case DOUBLE:
809 +        target_pressure = the_event->evt.asmt.rhs.dval;
810 +        have_target_pressure = 1;
811 +        return 1;
812 +        break;
813 +        
814 +      case INT:
815 +        target_pressure = (double)the_event->evt.asmt.rhs.ival;
816 +        have_target_pressure = 1;
817 +        return 1;
818 +        break;
819 +        
820 +      default:
821 +        the_event->err_msg =
822 +          strdup( "Global error. targetPressure unrecognized.\n" );
823 +        return 0;
824 +        break;
825 +      }
826 +      break;
827  
828 +    case G_TAUTHERMOSTAT:
829 +      switch( the_type ){
830 +        
831 +      case STRING:
832 +        the_event->err_msg =
833 +          strdup( "Global error. tauThermostat is not a double or int.\n" );
834 +        return 0;
835 +        break;
836 +        
837 +      case DOUBLE:
838 +        tau_thermostat = the_event->evt.asmt.rhs.dval;
839 +        have_tau_thermostat = 1;
840 +        return 1;
841 +        break;
842 +        
843 +      case INT:
844 +        tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
845 +        have_tau_thermostat = 1;
846 +        return 1;
847 +        break;
848 +        
849 +      default:
850 +        the_event->err_msg =
851 +          strdup( "Global error. tauThermostat unrecognized.\n" );
852 +        return 0;
853 +        break;
854 +      }
855 +      break;
856 +
857 +    case G_TAUBAROSTAT:
858 +      switch( the_type ){
859 +        
860 +      case STRING:
861 +        the_event->err_msg =
862 +          strdup( "Global error. tauBarostat is not a double or int.\n" );
863 +        return 0;
864 +        break;
865 +        
866 +      case DOUBLE:
867 +        tau_barostat = the_event->evt.asmt.rhs.dval;
868 +        have_tau_barostat = 1;
869 +        return 1;
870 +        break;
871 +        
872 +      case INT:
873 +        tau_barostat = (double)the_event->evt.asmt.rhs.ival;
874 +        have_tau_barostat = 1;
875 +        return 1;
876 +        break;
877 +        
878 +      default:
879 +        the_event->err_msg =
880 +          strdup( "Global error. tauBarostat unrecognized.\n" );
881 +        return 0;
882 +        break;
883 +      }
884 +      break;
885 +
886 +
887 +      // add more token cases here.
888 +
889      }
890    }
891    

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