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_TAUTHERMOSTAT 27 |
49 |
+ |
#define G_TAUBAROSTAT 28 |
50 |
|
|
51 |
|
|
52 |
|
Globals::Globals(){ |
85 |
|
addHash( "electrostaticSkinThickness", G_EST ); |
86 |
|
addHash( "useReactionField", G_USERF ); |
87 |
|
addHash( "targetPressure", G_TARGETPRESSURE); |
88 |
+ |
addHash( "qMass", G_QMASS); |
89 |
+ |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
90 |
+ |
addHash( "tauBarostat", G_TAUBAROSTAT); |
91 |
|
|
92 |
|
// define some default values |
93 |
|
|
119 |
|
have_tempSet = 0; |
120 |
|
have_est = 0; |
121 |
|
have_target_pressure =0; |
122 |
+ |
have_q_mass = 0; |
123 |
+ |
have_tau_thermostat = 0; |
124 |
+ |
have_tau_barostat = 0; |
125 |
|
} |
126 |
|
|
127 |
|
Globals::~Globals(){ |
822 |
|
default: |
823 |
|
the_event->err_msg = |
824 |
|
strdup( "Global error. targetPressure unrecognized.\n" ); |
825 |
+ |
return 0; |
826 |
+ |
break; |
827 |
+ |
} |
828 |
+ |
break; |
829 |
+ |
|
830 |
+ |
case G_QMASS: |
831 |
+ |
switch( the_type ){ |
832 |
+ |
|
833 |
+ |
case STRING: |
834 |
+ |
the_event->err_msg = |
835 |
+ |
strdup( "Global error. qMass is not a double or int.\n" ); |
836 |
+ |
return 0; |
837 |
+ |
break; |
838 |
+ |
|
839 |
+ |
case DOUBLE: |
840 |
+ |
q_mass = the_event->evt.asmt.rhs.dval; |
841 |
+ |
have_q_mass = 1; |
842 |
+ |
return 1; |
843 |
+ |
break; |
844 |
+ |
|
845 |
+ |
case INT: |
846 |
+ |
q_mass = (double)the_event->evt.asmt.rhs.ival; |
847 |
+ |
have_q_mass = 1; |
848 |
+ |
return 1; |
849 |
+ |
break; |
850 |
+ |
|
851 |
+ |
default: |
852 |
+ |
the_event->err_msg = |
853 |
+ |
strdup( "Global error. qMass unrecognized.\n" ); |
854 |
|
return 0; |
855 |
|
break; |
856 |
|
} |
857 |
|
break; |
858 |
|
|
859 |
+ |
case G_TAUTHERMOSTAT: |
860 |
+ |
switch( the_type ){ |
861 |
+ |
|
862 |
+ |
case STRING: |
863 |
+ |
the_event->err_msg = |
864 |
+ |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
865 |
+ |
return 0; |
866 |
+ |
break; |
867 |
+ |
|
868 |
+ |
case DOUBLE: |
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_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. 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 |
+ |
|
917 |
|
} |
918 |
|
} |
919 |
|
|