| 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, |
