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 |
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, " |
787 |
|
NVT* myNVT = NULL; |
788 |
|
NPTi* myNPTi = NULL; |
789 |
|
NPTf* myNPTf = NULL; |
790 |
+ |
NPTim* myNPTim = NULL; |
791 |
+ |
NPTfm* myNPTfm = NULL; |
792 |
+ |
|
793 |
|
switch( ensembleCase ){ |
794 |
|
|
795 |
|
case NVE_ENS: |
882 |
|
} |
883 |
|
break; |
884 |
|
|
885 |
+ |
case NPTim_ENS: |
886 |
+ |
myNPTim = new NPTim( simnfo, the_ff ); |
887 |
+ |
myNPTim->setTargetTemp( the_globals->getTargetTemp()); |
888 |
+ |
|
889 |
+ |
if (the_globals->haveTargetPressure()) |
890 |
+ |
myNPTim->setTargetPressure(the_globals->getTargetPressure()); |
891 |
+ |
else { |
892 |
+ |
sprintf( painCave.errMsg, |
893 |
+ |
"SimSetup error: If you use a constant pressure\n" |
894 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
895 |
+ |
painCave.isFatal = 1; |
896 |
+ |
simError(); |
897 |
+ |
} |
898 |
|
|
899 |
+ |
if( the_globals->haveTauThermostat() ) |
900 |
+ |
myNPTim->setTauThermostat( the_globals->getTauThermostat() ); |
901 |
+ |
else{ |
902 |
+ |
sprintf( painCave.errMsg, |
903 |
+ |
"SimSetup error: If you use an NPT\n" |
904 |
+ |
" ensemble, you must set tauThermostat.\n"); |
905 |
+ |
painCave.isFatal = 1; |
906 |
+ |
simError(); |
907 |
+ |
} |
908 |
|
|
909 |
+ |
if( the_globals->haveTauBarostat() ) |
910 |
+ |
myNPTim->setTauBarostat( the_globals->getTauBarostat() ); |
911 |
+ |
else{ |
912 |
+ |
sprintf( painCave.errMsg, |
913 |
+ |
"SimSetup error: If you use an NPT\n" |
914 |
+ |
" ensemble, you must set tauBarostat.\n"); |
915 |
+ |
painCave.isFatal = 1; |
916 |
+ |
simError(); |
917 |
+ |
} |
918 |
+ |
break; |
919 |
+ |
|
920 |
+ |
case NPTfm_ENS: |
921 |
+ |
myNPTfm = new NPTfm( simnfo, the_ff ); |
922 |
+ |
myNPTfm->setTargetTemp( the_globals->getTargetTemp()); |
923 |
+ |
|
924 |
+ |
if (the_globals->haveTargetPressure()) |
925 |
+ |
myNPTfm->setTargetPressure(the_globals->getTargetPressure()); |
926 |
+ |
else { |
927 |
+ |
sprintf( painCave.errMsg, |
928 |
+ |
"SimSetup error: If you use a constant pressure\n" |
929 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
930 |
+ |
painCave.isFatal = 1; |
931 |
+ |
simError(); |
932 |
+ |
} |
933 |
+ |
|
934 |
+ |
if( the_globals->haveTauThermostat() ) |
935 |
+ |
myNPTfm->setTauThermostat( the_globals->getTauThermostat() ); |
936 |
+ |
else{ |
937 |
+ |
sprintf( painCave.errMsg, |
938 |
+ |
"SimSetup error: If you use an NPT\n" |
939 |
+ |
" ensemble, you must set tauThermostat.\n"); |
940 |
+ |
painCave.isFatal = 1; |
941 |
+ |
simError(); |
942 |
+ |
} |
943 |
+ |
|
944 |
+ |
if( the_globals->haveTauBarostat() ) |
945 |
+ |
myNPTfm->setTauBarostat( the_globals->getTauBarostat() ); |
946 |
+ |
else{ |
947 |
+ |
sprintf( painCave.errMsg, |
948 |
+ |
"SimSetup error: If you use an NPT\n" |
949 |
+ |
" ensemble, you must set tauBarostat.\n"); |
950 |
+ |
painCave.isFatal = 1; |
951 |
+ |
simError(); |
952 |
+ |
} |
953 |
+ |
break; |
954 |
+ |
|
955 |
|
default: |
956 |
|
sprintf( painCave.errMsg, |
957 |
|
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |