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root/group/trunk/OOPSE_old/src/mdtools/libBASS/Globals.cpp
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Comparing trunk/OOPSE_old/src/mdtools/libBASS/Globals.cpp (file contents):
Revision 267 by mmeineke, Thu Feb 13 20:37:36 2003 UTC vs.
Revision 286 by mmeineke, Thu Feb 27 18:38:55 2003 UTC

# Line 39 | Line 39
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  
45  
46   Globals::Globals(){
# Line 54 | Line 56 | Globals::Globals(){
56    addHash( "nComponents",   G_NCOMPONENTS );
57    addHash( "targetTemp",    G_TARGETTEMP );
58    addHash( "ensemble",      G_ENSEMBLE );
59 +
60    addHash( "dt",            G_DT );
61    addHash( "runTime",       G_RUNTIME );
62  
# Line 71 | Line 74 | Globals::Globals(){
74    addHash( "dielectric",    G_DIELECTRIC );
75    addHash( "tempSet",       G_TEMPSET );
76    addHash( "thermalTime",   G_THERMALTIME );
77 +  addHash( "mixingRule",    G_MIXINGRULE);
78 +  addHash("periodicBoundryConditions", G_USEPBC);
79 +  
80 +  // define some default values
81  
82 +  strcpy( mixingRule,"standard");  //default mixing rules to standard.
83 +  usePBC = 1; //default  periodic boundry conditions to on
84 +  
85 +
86    have_force_field =  0;
87    have_n_components = 0;
88    have_target_temp =  0;
# Line 94 | Line 105 | Globals::Globals(){
105    have_rrf =            0;
106    have_dielectric =     0;
107    have_tempSet =        0;
108 < }
108 > }
109  
110   Globals::~Globals(){
111    int i;
# Line 271 | Line 282 | int Globals::globalAssign( event* the_event ){
282        
283        the_event->err_msg =
284          strdup( "Global error. ensemble was not assigned to a string\n" );
285 +      return 0;
286 +      break;      
287 +
288 +    case G_MIXINGRULE:
289 +      if( the_type == STRING ){
290 +        strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
291 +        return 1;
292 +      }
293 +      
294 +      the_event->err_msg =
295 +        strdup( "Global error. mixing rule was not assigned to a string\n" );
296        return 0;
297        break;      
298        
# Line 686 | Line 708 | int Globals::globalAssign( event* the_event ){
708            return 0;
709          }
710          have_tempSet = 1;
711 +        return 1;
712 +      }
713 +      
714 +      the_event->err_msg =
715 +        strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
716 +      return 0;
717 +      break;
718 +      
719 +    case G_USEPBC:
720 +      if( the_type == STRING ){
721 +        
722 +        if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
723 +        else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
724 +        else{
725 +          the_event->err_msg =
726 +            strdup( "Global error. periodicBoundryConditions was not \"true\" or \"false\".\n" );
727 +          return 0;
728 +        }
729          return 1;
730        }
731        

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