| 97 |
|
n_components = the_globals->getNComponents(); |
| 98 |
|
strcpy( force_field, the_globals->getForceField() ); |
| 99 |
|
|
| 100 |
< |
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
| 100 |
> |
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
| 101 |
|
else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
| 102 |
|
else{ |
| 103 |
|
sprintf( painCave.errMsg, |
| 110 |
|
// get the ensemble: |
| 111 |
|
strcpy( ensemble, the_globals->getEnsemble() ); |
| 112 |
|
|
| 113 |
< |
if( !strcasecmp( ensemble, "NVE" )) ffCase = NVE_ENS; |
| 114 |
< |
else if( !strcasecmp( ensemble, "NVT" )) ffCase = NVT_ENS; |
| 115 |
< |
else if( !strcasecmp( ensemble, "NPT" )) ffCase = NPT_ENS; |
| 113 |
> |
if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
| 114 |
> |
else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
| 115 |
> |
else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS; |
| 116 |
|
else{ |
| 117 |
|
sprintf( painCave.errMsg, |
| 118 |
|
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
| 193 |
|
break; |
| 194 |
|
|
| 195 |
|
case FF_LJ: |
| 196 |
< |
the_ff = LJFF(); |
| 196 |
> |
the_ff = new LJFF(); |
| 197 |
|
break; |
| 198 |
|
|
| 199 |
|
default: |
| 768 |
|
|
| 769 |
|
|
| 770 |
|
// make the integrator |
| 771 |
+ |
|
| 772 |
+ |
|
| 773 |
+ |
NVT* myNVT = NULL; |
| 774 |
+ |
switch( ensembleCase ){ |
| 775 |
|
|
| 776 |
+ |
case NVE_ENS: |
| 777 |
+ |
new NVE( simnfo, the_ff ); |
| 778 |
+ |
break; |
| 779 |
|
|
| 780 |
< |
if( !strcmp( ensemble, "TraPPE_Ex" ) ){ |
| 781 |
< |
new Symplectic(simnfo, the_ff, the_extendedsystem); |
| 782 |
< |
} |
| 783 |
< |
else if( !strcmp( force_field, "LJ" ) ){ |
| 784 |
< |
new Verlet( *simnfo, the_ff, the_extendedsystem ); |
| 780 |
> |
case NVT_ENS: |
| 781 |
> |
myNVT = new NVT( simnfo, the_ff ); |
| 782 |
> |
myNVT->setTargetTemp(the_globals->getTargetTemp()); |
| 783 |
> |
|
| 784 |
> |
if (the_globals->haveTauThermostat()) |
| 785 |
> |
myNVT->setTauThermostat(the_globals->getTauThermostat()); |
| 786 |
> |
else if (the_globals->haveQmass()) |
| 787 |
> |
myNVT->setQmass(the_globals->getQmass()); |
| 788 |
> |
else { |
| 789 |
> |
sprintf( painCave.errMsg, |
| 790 |
> |
"SimSetup error: If you use the NVT\n" |
| 791 |
> |
" ensemble, you must set either tauThermostat or qMass.\n" |
| 792 |
> |
" Neither of these was found in the BASS file.\n"); |
| 793 |
> |
painCave.isFatal = 1; |
| 794 |
> |
simError(); |
| 795 |
> |
} |
| 796 |
> |
break; |
| 797 |
> |
|
| 798 |
> |
default: |
| 799 |
> |
sprintf( painCave.errMsg, |
| 800 |
> |
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
| 801 |
> |
painCave.isFatal = 1; |
| 802 |
> |
simError(); |
| 803 |
|
} |
| 804 |
|
|
| 805 |
+ |
|
| 806 |
|
#ifdef IS_MPI |
| 807 |
|
mpiSim->mpiRefresh(); |
| 808 |
|
#endif |
