| 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_TAUTHERMOSTAT 26 |
| 48 |
> |
#define G_TAUBAROSTAT 27 |
| 49 |
|
|
| 50 |
|
|
| 51 |
|
Globals::Globals(){ |
| 84 |
|
addHash( "electrostaticSkinThickness", G_EST ); |
| 85 |
|
addHash( "useReactionField", G_USERF ); |
| 86 |
|
addHash( "targetPressure", G_TARGETPRESSURE); |
| 87 |
< |
addHash( "qMass", G_QMASS); |
| 88 |
< |
addHash( "tauRelax", G_TAURELAX); |
| 87 |
> |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
| 88 |
> |
addHash( "tauBarostat", G_TAUBAROSTAT); |
| 89 |
|
|
| 90 |
|
// define some default values |
| 91 |
|
|
| 118 |
|
have_est = 0; |
| 119 |
|
have_target_pressure =0; |
| 120 |
|
have_q_mass = 0; |
| 121 |
< |
have_tau_relax = 0; |
| 121 |
> |
have_tau_thermostat = 0; |
| 122 |
> |
have_tau_barostat = 0; |
| 123 |
|
} |
| 124 |
|
|
| 125 |
|
Globals::~Globals(){ |
| 825 |
|
} |
| 826 |
|
break; |
| 827 |
|
|
| 828 |
< |
case G_QMASS: |
| 828 |
> |
case G_TAUTHERMOSTAT: |
| 829 |
|
switch( the_type ){ |
| 830 |
|
|
| 831 |
|
case STRING: |
| 832 |
|
the_event->err_msg = |
| 833 |
< |
strdup( "Global error. qMass is not a double or int.\n" ); |
| 833 |
> |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
| 834 |
|
return 0; |
| 835 |
|
break; |
| 836 |
|
|
| 837 |
|
case DOUBLE: |
| 838 |
< |
q_mass = the_event->evt.asmt.rhs.dval; |
| 839 |
< |
have_q_mass = 1; |
| 838 |
> |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
| 839 |
> |
have_tau_thermostat = 1; |
| 840 |
|
return 1; |
| 841 |
|
break; |
| 842 |
|
|
| 843 |
|
case INT: |
| 844 |
< |
q_mass = (double)the_event->evt.asmt.rhs.ival; |
| 845 |
< |
have_q_mass = 1; |
| 844 |
> |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
| 845 |
> |
have_tau_thermostat = 1; |
| 846 |
|
return 1; |
| 847 |
|
break; |
| 848 |
|
|
| 849 |
|
default: |
| 850 |
|
the_event->err_msg = |
| 851 |
< |
strdup( "Global error. qMass unrecognized.\n" ); |
| 851 |
> |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
| 852 |
|
return 0; |
| 853 |
|
break; |
| 854 |
|
} |
| 855 |
|
break; |
| 856 |
|
|
| 857 |
< |
case G_TAURELAX: |
| 857 |
> |
case G_TAUBAROSTAT: |
| 858 |
|
switch( the_type ){ |
| 859 |
|
|
| 860 |
|
case STRING: |
| 861 |
|
the_event->err_msg = |
| 862 |
< |
strdup( "Global error. tauRelax is not a double or int.\n" ); |
| 862 |
> |
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
| 863 |
|
return 0; |
| 864 |
|
break; |
| 865 |
|
|
| 866 |
|
case DOUBLE: |
| 867 |
< |
tau_relax = the_event->evt.asmt.rhs.dval; |
| 868 |
< |
have_tau_relax = 1; |
| 867 |
> |
tau_barostat = the_event->evt.asmt.rhs.dval; |
| 868 |
> |
have_tau_barostat = 1; |
| 869 |
|
return 1; |
| 870 |
|
break; |
| 871 |
|
|
| 872 |
|
case INT: |
| 873 |
< |
tau_relax = (double)the_event->evt.asmt.rhs.ival; |
| 874 |
< |
have_tau_relax = 1; |
| 873 |
> |
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
| 874 |
> |
have_tau_barostat = 1; |
| 875 |
|
return 1; |
| 876 |
|
break; |
| 877 |
|
|
| 878 |
|
default: |
| 879 |
|
the_event->err_msg = |
| 880 |
< |
strdup( "Global error. tauRelax unrecognized.\n" ); |
| 880 |
> |
strdup( "Global error. tauBarostat unrecognized.\n" ); |
| 881 |
|
return 0; |
| 882 |
|
break; |
| 883 |
|
} |
| 884 |
|
break; |
| 885 |
|
|
| 886 |
+ |
|
| 887 |
+ |
// add more token cases here. |
| 888 |
+ |
|
| 889 |
|
} |
| 890 |
|
} |
| 891 |
|
|
