788 |
|
NPTi* myNPTi = NULL; |
789 |
|
NPTf* myNPTf = NULL; |
790 |
|
NPTim* myNPTim = NULL; |
791 |
+ |
NPTfm* myNPTfm = NULL; |
792 |
|
|
793 |
|
switch( ensembleCase ){ |
794 |
|
|
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, |