| 909 |
|
} |
| 910 |
|
|
| 911 |
|
for (i = 0; i < nInfo; i++) { |
| 912 |
– |
// get the mixing rule |
| 913 |
– |
|
| 914 |
– |
strcpy(info[i].mixingRule, globals->getMixingRule()); |
| 912 |
|
info[i].usePBC = globals->getPBC(); |
| 913 |
|
} |
| 914 |
|
|
| 1762 |
|
void SimSetup::initFortran(void){ |
| 1763 |
|
info[0].refreshSim(); |
| 1764 |
|
|
| 1765 |
< |
if (!strcmp(info[0].mixingRule, "standard")){ |
| 1769 |
< |
the_ff->initForceField(LB_MIXING_RULE); |
| 1770 |
< |
} |
| 1771 |
< |
else if (!strcmp(info[0].mixingRule, "explicit")){ |
| 1772 |
< |
the_ff->initForceField(EXPLICIT_MIXING_RULE); |
| 1773 |
< |
} |
| 1774 |
< |
else{ |
| 1775 |
< |
sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n", |
| 1776 |
< |
info[0].mixingRule); |
| 1777 |
< |
painCave.isFatal = 1; |
| 1778 |
< |
simError(); |
| 1779 |
< |
} |
| 1765 |
> |
the_ff->initForceField(); |
| 1766 |
|
|
| 1781 |
– |
|
| 1767 |
|
#ifdef IS_MPI |
| 1768 |
< |
strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran."); |
| 1768 |
> |
strcpy(checkPointMsg, "Successfully intialized the fortran portion of the force field."); |
| 1769 |
|
MPIcheckPoint(); |
| 1770 |
|
#endif // is_mpi |
| 1771 |
|
} |
