81 |
|
n_components = the_globals->getNComponents(); |
82 |
|
strcpy( force_field, the_globals->getForceField() ); |
83 |
|
strcpy( ensemble, the_globals->getEnsemble() ); |
84 |
+ |
strcpy( simnfo->ensemble, ensemble ); |
85 |
+ |
|
86 |
+ |
strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); |
87 |
+ |
simnfo->usePBC = the_globals->getPBC(); |
88 |
+ |
|
89 |
|
|
90 |
+ |
|
91 |
|
if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF(); |
92 |
|
else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); |
93 |
|
else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); |
105 |
|
MPIcheckPoint(); |
106 |
|
#endif // is_mpi |
107 |
|
|
108 |
+ |
|
109 |
+ |
|
110 |
|
// get the components and calculate the tot_nMol and indvidual n_mol |
111 |
|
the_components = the_globals->getComponents(); |
112 |
|
components_nmol = new int[n_components]; |