14 |
|
|
15 |
|
// some defines for ensemble and Forcefield cases |
16 |
|
|
17 |
< |
#define NVE_ENS 0 |
18 |
< |
#define NVT_ENS 1 |
19 |
< |
#define NPTi_ENS 2 |
20 |
< |
#define NPTf_ENS 3 |
17 |
> |
#define NVE_ENS 0 |
18 |
> |
#define NVT_ENS 1 |
19 |
> |
#define NPTi_ENS 2 |
20 |
> |
#define NPTf_ENS 3 |
21 |
> |
#define NPTim_ENS 4 |
22 |
> |
#define NPTfm_ENS 5 |
23 |
|
|
24 |
+ |
|
25 |
|
#define FF_DUFF 0 |
26 |
|
#define FF_LJ 1 |
27 |
|
|
119 |
|
else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) |
120 |
|
ensembleCase = NPTi_ENS; |
121 |
|
else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
122 |
+ |
else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS; |
123 |
+ |
else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS; |
124 |
|
else{ |
125 |
|
sprintf( painCave.errMsg, |
126 |
|
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
784 |
|
// make the integrator |
785 |
|
|
786 |
|
|
787 |
< |
NVT* myNVT = NULL; |
787 |
> |
NVT* myNVT = NULL; |
788 |
> |
NPTi* myNPTi = NULL; |
789 |
> |
NPTf* myNPTf = NULL; |
790 |
> |
NPTim* myNPTim = NULL; |
791 |
> |
|
792 |
|
switch( ensembleCase ){ |
793 |
|
|
794 |
|
case NVE_ENS: |
801 |
|
|
802 |
|
if (the_globals->haveTauThermostat()) |
803 |
|
myNVT->setTauThermostat(the_globals->getTauThermostat()); |
804 |
< |
// else if (the_globals->haveQmass()) |
796 |
< |
// myNVT->setQmass(the_globals->getQmass()); |
804 |
> |
|
805 |
|
else { |
806 |
|
sprintf( painCave.errMsg, |
807 |
|
"SimSetup error: If you use the NVT\n" |
808 |
< |
" ensemble, you must set either tauThermostat or qMass.\n" |
809 |
< |
" Neither of these was found in the BASS file.\n"); |
808 |
> |
" ensemble, you must set tauThermostat.\n"); |
809 |
> |
painCave.isFatal = 1; |
810 |
> |
simError(); |
811 |
> |
} |
812 |
> |
break; |
813 |
> |
|
814 |
> |
case NPTi_ENS: |
815 |
> |
myNPTi = new NPTi( simnfo, the_ff ); |
816 |
> |
myNPTi->setTargetTemp( the_globals->getTargetTemp()); |
817 |
> |
|
818 |
> |
if (the_globals->haveTargetPressure()) |
819 |
> |
myNPTi->setTargetPressure(the_globals->getTargetPressure()); |
820 |
> |
else { |
821 |
> |
sprintf( painCave.errMsg, |
822 |
> |
"SimSetup error: If you use a constant pressure\n" |
823 |
> |
" ensemble, you must set targetPressure in the BASS file.\n"); |
824 |
> |
painCave.isFatal = 1; |
825 |
> |
simError(); |
826 |
> |
} |
827 |
> |
|
828 |
> |
if( the_globals->haveTauThermostat() ) |
829 |
> |
myNPTi->setTauThermostat( the_globals->getTauThermostat() ); |
830 |
> |
else{ |
831 |
> |
sprintf( painCave.errMsg, |
832 |
> |
"SimSetup error: If you use an NPT\n" |
833 |
> |
" ensemble, you must set tauThermostat.\n"); |
834 |
> |
painCave.isFatal = 1; |
835 |
> |
simError(); |
836 |
> |
} |
837 |
> |
|
838 |
> |
if( the_globals->haveTauBarostat() ) |
839 |
> |
myNPTi->setTauBarostat( the_globals->getTauBarostat() ); |
840 |
> |
else{ |
841 |
> |
sprintf( painCave.errMsg, |
842 |
> |
"SimSetup error: If you use an NPT\n" |
843 |
> |
" ensemble, you must set tauBarostat.\n"); |
844 |
> |
painCave.isFatal = 1; |
845 |
> |
simError(); |
846 |
> |
} |
847 |
> |
break; |
848 |
> |
|
849 |
> |
case NPTf_ENS: |
850 |
> |
myNPTf = new NPTf( simnfo, the_ff ); |
851 |
> |
myNPTf->setTargetTemp( the_globals->getTargetTemp()); |
852 |
> |
|
853 |
> |
if (the_globals->haveTargetPressure()) |
854 |
> |
myNPTf->setTargetPressure(the_globals->getTargetPressure()); |
855 |
> |
else { |
856 |
> |
sprintf( painCave.errMsg, |
857 |
> |
"SimSetup error: If you use a constant pressure\n" |
858 |
> |
" ensemble, you must set targetPressure in the BASS file.\n"); |
859 |
|
painCave.isFatal = 1; |
860 |
|
simError(); |
861 |
+ |
} |
862 |
+ |
|
863 |
+ |
if( the_globals->haveTauThermostat() ) |
864 |
+ |
myNPTf->setTauThermostat( the_globals->getTauThermostat() ); |
865 |
+ |
else{ |
866 |
+ |
sprintf( painCave.errMsg, |
867 |
+ |
"SimSetup error: If you use an NPT\n" |
868 |
+ |
" ensemble, you must set tauThermostat.\n"); |
869 |
+ |
painCave.isFatal = 1; |
870 |
+ |
simError(); |
871 |
|
} |
872 |
+ |
|
873 |
+ |
if( the_globals->haveTauBarostat() ) |
874 |
+ |
myNPTf->setTauBarostat( the_globals->getTauBarostat() ); |
875 |
+ |
else{ |
876 |
+ |
sprintf( painCave.errMsg, |
877 |
+ |
"SimSetup error: If you use an NPT\n" |
878 |
+ |
" ensemble, you must set tauBarostat.\n"); |
879 |
+ |
painCave.isFatal = 1; |
880 |
+ |
simError(); |
881 |
+ |
} |
882 |
|
break; |
883 |
+ |
|
884 |
+ |
case NPTim_ENS: |
885 |
+ |
myNPTim = new NPTim( simnfo, the_ff ); |
886 |
+ |
myNPTim->setTargetTemp( the_globals->getTargetTemp()); |
887 |
|
|
888 |
+ |
if (the_globals->haveTargetPressure()) |
889 |
+ |
myNPTim->setTargetPressure(the_globals->getTargetPressure()); |
890 |
+ |
else { |
891 |
+ |
sprintf( painCave.errMsg, |
892 |
+ |
"SimSetup error: If you use a constant pressure\n" |
893 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
894 |
+ |
painCave.isFatal = 1; |
895 |
+ |
simError(); |
896 |
+ |
} |
897 |
+ |
|
898 |
+ |
if( the_globals->haveTauThermostat() ) |
899 |
+ |
myNPTim->setTauThermostat( the_globals->getTauThermostat() ); |
900 |
+ |
else{ |
901 |
+ |
sprintf( painCave.errMsg, |
902 |
+ |
"SimSetup error: If you use an NPT\n" |
903 |
+ |
" ensemble, you must set tauThermostat.\n"); |
904 |
+ |
painCave.isFatal = 1; |
905 |
+ |
simError(); |
906 |
+ |
} |
907 |
+ |
|
908 |
+ |
if( the_globals->haveTauBarostat() ) |
909 |
+ |
myNPTim->setTauBarostat( the_globals->getTauBarostat() ); |
910 |
+ |
else{ |
911 |
+ |
sprintf( painCave.errMsg, |
912 |
+ |
"SimSetup error: If you use an NPT\n" |
913 |
+ |
" ensemble, you must set tauBarostat.\n"); |
914 |
+ |
painCave.isFatal = 1; |
915 |
+ |
simError(); |
916 |
+ |
} |
917 |
+ |
break; |
918 |
+ |
|
919 |
+ |
|
920 |
+ |
|
921 |
|
default: |
922 |
|
sprintf( painCave.errMsg, |
923 |
|
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |