106 |
|
strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); |
107 |
|
simnfo->usePBC = the_globals->getPBC(); |
108 |
|
|
109 |
< |
if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); |
109 |
> |
int usesDipoles = 0; |
110 |
> |
if( !strcmp( force_field, "TraPPE_Ex" ) ){ |
111 |
> |
the_ff = new TraPPE_ExFF(); |
112 |
> |
usesDipoles = 1; |
113 |
> |
} |
114 |
|
else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); |
115 |
|
else{ |
116 |
|
sprintf( painCave.errMsg, |
482 |
|
} |
483 |
|
simnfo->dielectric = the_globals->getDielectric(); |
484 |
|
} else { |
485 |
< |
if (simnfo->n_dipoles) { |
485 |
> |
if (usesDipoles) { |
486 |
|
|
487 |
|
if( !the_globals->haveECR() ){ |
488 |
|
sprintf( painCave.errMsg, |
489 |
< |
"SimSetup Warning: using default value of 1/2 the smallest" |
489 |
> |
"SimSetup Warning: using default value of 1/2 the smallest " |
490 |
|
"box length for the electrostaticCutoffRadius.\n" |
491 |
|
"I hope you have a very fast processor!\n"); |
492 |
|
painCave.isFatal = 0; |
502 |
|
|
503 |
|
if( !the_globals->haveEST() ){ |
504 |
|
sprintf( painCave.errMsg, |
505 |
< |
"SimSetup Warning: using default value of 5% of the" |
505 |
> |
"SimSetup Warning: using default value of 5%% of the " |
506 |
|
"electrostaticCutoffRadius for the " |
507 |
|
"electrostaticSkinThickness\n" |
508 |
|
); |
677 |
|
|
678 |
|
// new AllLong( simnfo ); |
679 |
|
|
680 |
< |
if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic(simnfo, |
681 |
< |
the_ff, |
682 |
< |
the_extendedsystem); |
683 |
< |
if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, |
684 |
< |
the_ff, |
685 |
< |
the_extendedsystem ); |
686 |
< |
|
680 |
> |
|
681 |
> |
if( !strcmp( force_field, "TraPPE_Ex" ) ){ |
682 |
> |
new Symplectic(simnfo, the_ff, the_extendedsystem); |
683 |
> |
std::cerr << "called new Symplecic\n"; |
684 |
> |
fprintf( stderr, "called new Symplectic. stderr\n" ); |
685 |
> |
} |
686 |
> |
else if( !strcmp( force_field, "LJ" ) ){ |
687 |
> |
new Verlet( *simnfo, the_ff, the_extendedsystem ); |
688 |
> |
std::cerr << "called new Verlet\n"; |
689 |
> |
fprintf( stderr, "called new Verlet. stderr\n" ); |
690 |
> |
} |
691 |
> |
else { |
692 |
> |
std::cerr << "I'm a bug.\n"; |
693 |
> |
fprintf( stderr, "Ima bug. stderr %s\n", force_field); |
694 |
> |
} |
695 |
|
#ifdef IS_MPI |
696 |
|
mpiSim->mpiRefresh(); |
697 |
|
#endif |