35 |
|
#define G_BOXZ 14 |
36 |
|
#define G_SAMPLETIME 15 |
37 |
|
#define G_STATUSTIME 16 |
38 |
< |
#define G_RRF 17 |
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 |
42 |
> |
#define G_USEPBC 21 |
43 |
> |
#define G_MIXINGRULE 22 |
44 |
> |
#define G_EST 23 |
45 |
> |
#define G_USERF 24 |
46 |
|
|
47 |
|
|
48 |
|
Globals::Globals(){ |
72 |
|
addHash( "boxZ", G_BOXZ ); |
73 |
|
addHash( "sampleTime", G_SAMPLETIME ); |
74 |
|
addHash( "statusTime", G_STATUSTIME ); |
75 |
< |
addHash( "rRF", G_RRF ); |
75 |
> |
addHash( "electrostaticCutoffRadius", G_ECR ); |
76 |
|
addHash( "dielectric", G_DIELECTRIC ); |
77 |
|
addHash( "tempSet", G_TEMPSET ); |
78 |
|
addHash( "thermalTime", G_THERMALTIME ); |
79 |
|
addHash( "mixingRule", G_MIXINGRULE); |
80 |
< |
addHash( "periodicBox", G_USEPBC); |
80 |
> |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
81 |
> |
addHash( "electrostaticSkinThickness", G_EST ); |
82 |
> |
addHash( "useReactionField", G_USERF ); |
83 |
|
|
84 |
|
// define some default values |
85 |
|
|
86 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
87 |
|
usePBC = 1; //default periodic boundry conditions to on |
88 |
+ |
useRF = 0; |
89 |
|
|
85 |
– |
|
90 |
|
have_force_field = 0; |
91 |
|
have_n_components = 0; |
92 |
|
have_target_temp = 0; |
106 |
|
have_sample_time = 0; |
107 |
|
have_status_time = 0; |
108 |
|
have_thermal_time = 0; |
109 |
< |
have_rrf = 0; |
109 |
> |
have_ecr = 0; |
110 |
|
have_dielectric = 0; |
111 |
|
have_tempSet = 0; |
112 |
+ |
have_est = 0; |
113 |
|
} |
114 |
|
|
115 |
|
Globals::~Globals(){ |
644 |
|
} |
645 |
|
break; |
646 |
|
|
647 |
< |
case G_RRF: |
647 |
> |
case G_ECR: |
648 |
|
switch( the_type ){ |
649 |
|
|
650 |
|
case STRING: |
651 |
|
the_event->err_msg = |
652 |
< |
strdup( "Global error. rRF is not a double or int.\n" ); |
652 |
> |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
653 |
|
return 0; |
654 |
|
break; |
655 |
|
|
656 |
|
case DOUBLE: |
657 |
< |
rRF = the_event->evt.asmt.rhs.dval; |
658 |
< |
have_rrf = 1; |
657 |
> |
ecr = the_event->evt.asmt.rhs.dval; |
658 |
> |
have_ecr = 1; |
659 |
|
return 1; |
660 |
|
break; |
661 |
|
|
662 |
|
case INT: |
663 |
< |
rRF = (double)the_event->evt.asmt.rhs.ival; |
664 |
< |
have_rrf = 1; |
663 |
> |
ecr = (double)the_event->evt.asmt.rhs.ival; |
664 |
> |
have_ecr = 1; |
665 |
|
return 1; |
666 |
|
break; |
667 |
|
|
668 |
|
default: |
669 |
|
the_event->err_msg = |
670 |
< |
strdup( "Global error. rRF unrecognized.\n" ); |
670 |
> |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
671 |
> |
return 0; |
672 |
> |
break; |
673 |
> |
} |
674 |
> |
break; |
675 |
> |
|
676 |
> |
case G_EST: |
677 |
> |
switch( the_type ){ |
678 |
> |
|
679 |
> |
case STRING: |
680 |
> |
the_event->err_msg = |
681 |
> |
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
682 |
|
return 0; |
683 |
|
break; |
684 |
+ |
|
685 |
+ |
case DOUBLE: |
686 |
+ |
est = the_event->evt.asmt.rhs.dval; |
687 |
+ |
have_est = 1; |
688 |
+ |
return 1; |
689 |
+ |
break; |
690 |
+ |
|
691 |
+ |
case INT: |
692 |
+ |
est = (double)the_event->evt.asmt.rhs.ival; |
693 |
+ |
have_est = 1; |
694 |
+ |
return 1; |
695 |
+ |
break; |
696 |
+ |
|
697 |
+ |
default: |
698 |
+ |
the_event->err_msg = |
699 |
+ |
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
700 |
+ |
return 0; |
701 |
+ |
break; |
702 |
|
} |
703 |
|
break; |
704 |
|
|
757 |
|
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
758 |
|
else{ |
759 |
|
the_event->err_msg = |
760 |
< |
strdup( "Global error. periodicBoundryConditions was not \"true\" or \"false\".\n" ); |
760 |
> |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
761 |
|
return 0; |
762 |
|
} |
763 |
|
return 1; |
764 |
|
} |
765 |
|
|
766 |
|
the_event->err_msg = |
767 |
< |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
767 |
> |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
768 |
|
return 0; |
769 |
|
break; |
770 |
+ |
|
771 |
+ |
case G_USERF: |
772 |
+ |
if( the_type == STRING ){ |
773 |
+ |
|
774 |
+ |
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
775 |
+ |
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
776 |
+ |
else{ |
777 |
+ |
the_event->err_msg = |
778 |
+ |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
779 |
+ |
return 0; |
780 |
+ |
} |
781 |
+ |
return 1; |
782 |
+ |
} |
783 |
+ |
|
784 |
+ |
the_event->err_msg = |
785 |
+ |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
786 |
+ |
return 0; |
787 |
+ |
break; |
788 |
+ |
|
789 |
+ |
|
790 |
|
} |
791 |
|
} |
792 |
|
|