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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 474 by gezelter, Mon Apr 7 21:42:19 2003 UTC vs.
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_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_QMASS         26
48 < #define G_TAURELAX      27
47 > #define G_QMASS          26
48 > #define G_TAUTHERMOSTAT  27
49 > #define G_TAUBAROSTAT    28
50  
51  
52   Globals::Globals(){
# Line 85 | Line 86 | Globals::Globals(){
86    addHash( "useReactionField",                     G_USERF );
87    addHash( "targetPressure",                       G_TARGETPRESSURE);
88    addHash( "qMass",                                G_QMASS);
89 <  addHash( "tauRelax",                             G_TAURELAX);
89 >  addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
90 >  addHash( "tauBarostat",                          G_TAUBAROSTAT);
91    
92    // define some default values
93  
# Line 118 | Line 120 | Globals::Globals(){
120    have_est =            0;
121    have_target_pressure =0;
122    have_q_mass =         0;
123 <  have_tau_relax =      0;
123 >  have_tau_thermostat = 0;
124 >  have_tau_barostat =   0;
125   }
126  
127   Globals::~Globals(){
# Line 853 | Line 856 | int Globals::globalAssign( event* the_event ){
856        }
857        break;
858  
859 <    case G_TAURELAX:
859 >    case G_TAUTHERMOSTAT:
860        switch( the_type ){
861          
862        case STRING:
863          the_event->err_msg =
864 <          strdup( "Global error. tauRelax is not a double or int.\n" );
864 >          strdup( "Global error. tauThermostat is not a double or int.\n" );
865          return 0;
866          break;
867          
868        case DOUBLE:
869 <        tau_relax = the_event->evt.asmt.rhs.dval;
870 <        have_tau_relax = 1;
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_relax = (double)the_event->evt.asmt.rhs.ival;
876 <        have_tau_relax = 1;
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. tauRelax unrecognized.\n" );
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  

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