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(){ |
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 |
|
|
74 |
|
addHash( "dielectric", G_DIELECTRIC ); |
75 |
|
addHash( "tempSet", G_TEMPSET ); |
76 |
|
addHash( "thermalTime", G_THERMALTIME ); |
77 |
+ |
addHash( "mixingRule", G_MIXINGRULE); |
78 |
+ |
addHash( "periodicBox", 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; |
105 |
|
have_rrf = 0; |
106 |
|
have_dielectric = 0; |
107 |
|
have_tempSet = 0; |
108 |
< |
} |
108 |
> |
} |
109 |
|
|
110 |
|
Globals::~Globals(){ |
111 |
|
int i; |
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 |
|
|
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 |
|
|