66 |
|
|
67 |
|
MakeStamps *the_stamps; |
68 |
|
Globals* the_globals; |
69 |
+ |
ExtendedSystem* the_extendedsystem; |
70 |
|
int i, j; |
71 |
|
|
72 |
|
// get the stamps and globals; |
81 |
|
// get the ones we know are there, yet still may need some work. |
82 |
|
n_components = the_globals->getNComponents(); |
83 |
|
strcpy( force_field, the_globals->getForceField() ); |
84 |
+ |
|
85 |
+ |
// get the ensemble and set up an extended system if we need it: |
86 |
|
strcpy( ensemble, the_globals->getEnsemble() ); |
87 |
+ |
if( !strcasecmp( ensemble, "NPT" ) ) { |
88 |
+ |
the_extendedsystem = new ExtendedSystem( simnfo ); |
89 |
+ |
the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); |
90 |
+ |
the_extendedsystem->setTargetPressure(the_globals->getTargetPressure()); |
91 |
+ |
} else if ( !strcasecmp( ensemble, "NVT") ) { |
92 |
+ |
the_extendedsystem = new ExtendedSystem( simnfo ); |
93 |
+ |
the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); |
94 |
+ |
} else if ( !strcasecmp( ensemble, "NVE") ) { |
95 |
+ |
} else { |
96 |
+ |
sprintf( painCave.errMsg, |
97 |
+ |
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
98 |
+ |
"reverting to NVE for this simulation.\n", |
99 |
+ |
ensemble ); |
100 |
+ |
painCave.isFatal = 0; |
101 |
+ |
simError(); |
102 |
+ |
strcpy( ensemble, "NVE" ); |
103 |
+ |
} |
104 |
|
strcpy( simnfo->ensemble, ensemble ); |
105 |
|
|
106 |
|
strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); |
107 |
|
simnfo->usePBC = the_globals->getPBC(); |
108 |
|
|
89 |
– |
|
90 |
– |
|
109 |
|
if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); |
110 |
< |
else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); |
110 |
> |
else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); |
111 |
|
else{ |
112 |
|
sprintf( painCave.errMsg, |
113 |
|
"SimSetup Error. Unrecognized force field -> %s\n", |
354 |
|
|
355 |
|
if( simnfo->n_SRI ){ |
356 |
|
|
339 |
– |
std::cerr << "n_SRI = " << simnfo->n_SRI << "\n"; |
340 |
– |
|
357 |
|
Exclude::createArray(simnfo->n_SRI); |
358 |
|
the_excludes = new Exclude*[simnfo->n_SRI]; |
359 |
|
for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex); |
673 |
|
|
674 |
|
// new AllLong( simnfo ); |
675 |
|
|
676 |
< |
if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff ); |
677 |
< |
if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); |
676 |
> |
if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic(simnfo, |
677 |
> |
the_ff, |
678 |
> |
the_extendedsystem); |
679 |
> |
if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, |
680 |
> |
the_ff, |
681 |
> |
the_extendedsystem ); |
682 |
|
|
683 |
|
#ifdef IS_MPI |
684 |
|
mpiSim->mpiRefresh(); |