17 |
|
*/ |
18 |
|
|
19 |
|
//required parameters |
20 |
< |
#define G_FORCEFIELD 1 |
21 |
< |
#define G_NCOMPONENTS 2 |
22 |
< |
#define G_TARGETTEMP 3 |
23 |
< |
#define G_ENSEMBLE 4 |
24 |
< |
#define G_DT 5 |
25 |
< |
#define G_RUNTIME 6 |
20 |
> |
#define G_FORCEFIELD 1 |
21 |
> |
#define G_NCOMPONENTS 2 |
22 |
> |
#define G_TARGETTEMP 3 |
23 |
> |
#define G_ENSEMBLE 4 |
24 |
> |
#define G_DT 5 |
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 |
46 |
< |
#define G_TARGETPRESSURE 25 |
47 |
< |
#define G_TAUTHERMOSTAT 26 |
48 |
< |
#define G_TAUBAROSTAT 27 |
49 |
< |
#define G_ZCONSTIME 28 |
50 |
< |
#define G_NZCONSTRAINTS 29 |
51 |
< |
#define G_ZCONSTOL 30 |
52 |
< |
#define G_ZCONSFORCEPOLICY 31 |
53 |
< |
#define G_SEED 32 |
54 |
< |
#define G_RESETTIME 33 |
55 |
< |
#define G_USEINITTIME 34 |
56 |
< |
#define G_USEINIT_XS_STATE 35 |
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 |
> |
#define G_ZCONSTIME 28 |
50 |
> |
#define G_NZCONSTRAINTS 29 |
51 |
> |
#define G_ZCONSTOL 30 |
52 |
> |
#define G_ZCONSFORCEPOLICY 31 |
53 |
> |
#define G_SEED 32 |
54 |
> |
#define G_RESETTIME 33 |
55 |
> |
#define G_USEINITTIME 34 |
56 |
> |
#define G_USEINIT_XS_STATE 35 |
57 |
|
#define G_ORTHOBOXTOLERANCE 36 |
58 |
+ |
#define G_LJRCUT 37 |
59 |
|
|
60 |
|
|
61 |
|
Globals::Globals(){ |
108 |
|
addHash( "useInitialTime", G_USEINITTIME); |
109 |
|
addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE); |
110 |
|
addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE); |
111 |
+ |
addHash( "LJrcut", G_LJRCUT); |
112 |
|
|
113 |
|
|
114 |
|
// define some default values |
153 |
|
have_zConstraints = 0; |
154 |
|
have_zcons_tol = 0; |
155 |
|
have_seed = 0; |
156 |
+ |
have_ljrcut = 0; |
157 |
|
|
158 |
|
} |
159 |
|
|
827 |
|
default: |
828 |
|
the_event->err_msg = |
829 |
|
strdup( "Global error. thermalTime unrecognized.\n" ); |
830 |
+ |
return 0; |
831 |
+ |
break; |
832 |
+ |
} |
833 |
+ |
break; |
834 |
+ |
|
835 |
+ |
case G_LJRCUT: |
836 |
+ |
switch( the_type ){ |
837 |
+ |
|
838 |
+ |
case STRING: |
839 |
+ |
the_event->err_msg = |
840 |
+ |
strdup( "Global error. LJrcut is not a double or int.\n" ); |
841 |
+ |
return 0; |
842 |
+ |
break; |
843 |
+ |
|
844 |
+ |
case DOUBLE: |
845 |
+ |
LJrcut = the_event->evt.asmt.rhs.dval; |
846 |
+ |
have_ljrcut = 1; |
847 |
+ |
return 1; |
848 |
+ |
break; |
849 |
+ |
|
850 |
+ |
case INT: |
851 |
+ |
LJrcut = (double)the_event->evt.asmt.rhs.ival; |
852 |
+ |
have_ljrcut = 1; |
853 |
+ |
return 1; |
854 |
+ |
break; |
855 |
+ |
|
856 |
+ |
default: |
857 |
+ |
the_event->err_msg = |
858 |
+ |
strdup( "Global error. LJrcut unrecognized.\n" ); |
859 |
|
return 0; |
860 |
|
break; |
861 |
|
} |