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(){ |
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 |
|
|
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(){ |
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 |
|
|