14 |
|
|
15 |
|
// some defines for ensemble and Forcefield cases |
16 |
|
|
17 |
< |
#define NVE_ENS 0 |
18 |
< |
#define NVT_ENS 1 |
17 |
> |
#define NVE_ENS 0 |
18 |
> |
#define NVT_ENS 1 |
19 |
|
#define NPTi_ENS 2 |
20 |
|
#define NPTf_ENS 3 |
21 |
+ |
|
22 |
|
|
23 |
|
#define FF_DUFF 0 |
24 |
|
#define FF_LJ 1 |
780 |
|
// make the integrator |
781 |
|
|
782 |
|
|
783 |
< |
NVT* myNVT = NULL; |
783 |
> |
NVT* myNVT = NULL; |
784 |
> |
NPTi* myNPTi = NULL; |
785 |
> |
NPTf* myNPTf = NULL; |
786 |
|
switch( ensembleCase ){ |
787 |
|
|
788 |
|
case NVE_ENS: |
795 |
|
|
796 |
|
if (the_globals->haveTauThermostat()) |
797 |
|
myNVT->setTauThermostat(the_globals->getTauThermostat()); |
798 |
< |
// else if (the_globals->haveQmass()) |
796 |
< |
// myNVT->setQmass(the_globals->getQmass()); |
798 |
> |
|
799 |
|
else { |
800 |
|
sprintf( painCave.errMsg, |
801 |
|
"SimSetup error: If you use the NVT\n" |
802 |
< |
" ensemble, you must set either tauThermostat or qMass.\n" |
801 |
< |
" Neither of these was found in the BASS file.\n"); |
802 |
> |
" ensemble, you must set tauThermostat.\n"); |
803 |
|
painCave.isFatal = 1; |
804 |
|
simError(); |
805 |
|
} |
806 |
|
break; |
807 |
|
|
808 |
+ |
case NPTi_ENS: |
809 |
+ |
myNPTi = new NPTi( simnfo, the_ff ); |
810 |
+ |
myNPTi->setTargetTemp( the_globals->getTargetTemp()); |
811 |
+ |
|
812 |
+ |
if (the_globals->haveTargetPressure()) |
813 |
+ |
myNPTi->setTargetPressure(the_globals->getTargetPressure()); |
814 |
+ |
else { |
815 |
+ |
sprintf( painCave.errMsg, |
816 |
+ |
"SimSetup error: If you use a constant pressure\n" |
817 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
818 |
+ |
painCave.isFatal = 1; |
819 |
+ |
simError(); |
820 |
+ |
} |
821 |
+ |
|
822 |
+ |
if( the_globals->haveTauThermostat() ) |
823 |
+ |
myNPTi->setTauThermostat( the_globals->getTauThermostat() ); |
824 |
+ |
else{ |
825 |
+ |
sprintf( painCave.errMsg, |
826 |
+ |
"SimSetup error: If you use an NPT\n" |
827 |
+ |
" ensemble, you must set tauThermostat.\n"); |
828 |
+ |
painCave.isFatal = 1; |
829 |
+ |
simError(); |
830 |
+ |
} |
831 |
+ |
|
832 |
+ |
if( the_globals->haveTauBarostat() ) |
833 |
+ |
myNPTi->setTauBarostat( the_globals->getTauBarostat() ); |
834 |
+ |
else{ |
835 |
+ |
sprintf( painCave.errMsg, |
836 |
+ |
"SimSetup error: If you use an NPT\n" |
837 |
+ |
" ensemble, you must set tauBarostat.\n"); |
838 |
+ |
painCave.isFatal = 1; |
839 |
+ |
simError(); |
840 |
+ |
} |
841 |
+ |
break; |
842 |
+ |
|
843 |
+ |
case NPTf_ENS: |
844 |
+ |
myNPTf = new NPTf( simnfo, the_ff ); |
845 |
+ |
myNPTf->setTargetTemp( the_globals->getTargetTemp()); |
846 |
+ |
|
847 |
+ |
if (the_globals->haveTargetPressure()) |
848 |
+ |
myNPTf->setTargetPressure(the_globals->getTargetPressure()); |
849 |
+ |
else { |
850 |
+ |
sprintf( painCave.errMsg, |
851 |
+ |
"SimSetup error: If you use a constant pressure\n" |
852 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
853 |
+ |
painCave.isFatal = 1; |
854 |
+ |
simError(); |
855 |
+ |
} |
856 |
+ |
|
857 |
+ |
if( the_globals->haveTauThermostat() ) |
858 |
+ |
myNPTf->setTauThermostat( the_globals->getTauThermostat() ); |
859 |
+ |
else{ |
860 |
+ |
sprintf( painCave.errMsg, |
861 |
+ |
"SimSetup error: If you use an NPT\n" |
862 |
+ |
" ensemble, you must set tauThermostat.\n"); |
863 |
+ |
painCave.isFatal = 1; |
864 |
+ |
simError(); |
865 |
+ |
} |
866 |
+ |
|
867 |
+ |
if( the_globals->haveTauBarostat() ) |
868 |
+ |
myNPTf->setTauBarostat( the_globals->getTauBarostat() ); |
869 |
+ |
else{ |
870 |
+ |
sprintf( painCave.errMsg, |
871 |
+ |
"SimSetup error: If you use an NPT\n" |
872 |
+ |
" ensemble, you must set tauBarostat.\n"); |
873 |
+ |
painCave.isFatal = 1; |
874 |
+ |
simError(); |
875 |
+ |
} |
876 |
+ |
break; |
877 |
+ |
|
878 |
+ |
|
879 |
+ |
|
880 |
|
default: |
881 |
|
sprintf( painCave.errMsg, |
882 |
|
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |